smiles_0 stringlengths 1 28 | smiles_1 stringlengths 1 59 | inchi_0 stringlengths 17 86 | inchi_1 stringlengths 18 87 | xyz stringlengths 95 915 | atomic_charges listlengths 3 29 | A float64 0 620k | B float64 0.34 438 | C float64 0.33 283 | n_electrons int64 10 74 | n_heavy_atoms int64 1 9 | n_atom int64 3 29 | mu float64 0 29.6 | alpha float64 6.31 197 | R2 float64 19 3.37k | cv float64 6 47 | bandgap float64 0.02 0.62 | homo float64 -0.43 -0.1 | lumo float64 -0.18 0.19 | zpe float64 0.02 0.27 | u0 float64 -714.57 -40.48 | u float64 -714.56 -40.48 | h float64 -714.56 -40.48 | u0_atom float64 -4.16 -0.34 | g float64 -714.6 -40.5 | g4mp2_hf298 float64 -335.08 241 | g4mp2_0k float64 -714.03 -40.43 | g4mp2_energy float64 -714.02 -40.42 | g4mp2_enthalpy float64 -714.02 -40.42 | g4mp2_free float64 -714.06 -40.45 | g4mp2_atom float64 -4.16 -0.35 | sol_acetone float64 -72.94 3.05 | sol_acn float64 -74.67 3.16 | sol_dmso float64 -73.21 4.2 | sol_ethanol float64 -82.92 3.67 | sol_water float64 -84.35 4.59 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=COC=N1 | Nc1cocn1 | InChI=1S/C3H4N2O/c4-3-1-6-2-5-3/h1-2H,4H2 | InChI=1S/C3H4N2O/c4-3-1-6-2-5-3/h1-2H,4H2
| 10
H4 C3 N2 O1
N 0.026540 1.398032 0.170169
C -0.041520 0.015604 0.051345
C -1.108372 -0.827833 0.004968
O -0.613988 -2.116034 -0.039674
C 0.717450 -1.962159 -0.017696
N 1.127096 -0.734872 0.034549
H 0.915475 1.754464 -0.153921
H -0.743111 1.891215 -0.259652
H -2.177463 -0.718826 0.001152
H 1.315712 -2.859306 -0.046972 | [
-0.593498,
0.269764,
-0.112546,
-0.139353,
0.087545,
-0.29884499999999997,
0.25621499999999997,
0.248743,
0.133155,
0.14882
] | 9.54923 | 3.68153 | 2.66498 | 44 | 6 | 10 | 1.6737 | 43.75 | 455.3577 | 17.986 | 0.2164 | -0.2057 | 0.0107 | 0.075457 | -301.373831 | -301.368911 | -301.367967 | -1.600122 | -301.401842 | -1.828573 | -301.049703 | -301.044732 | -301.043788 | -301.077741 | -1.590585 | -6.9725 | -6.8298 | -6.0981 | -5.5776 | -5.987 |
OC1=CNC=C1 | Oc1c[nH]cc1 | InChI=1S/C4H5NO/c6-4-1-2-5-3-4/h1-3,5-6H | InChI=1S/C4H5NO/c6-4-1-2-5-3-4/h1-3,5-6H
| 11
H5 C4 N1 O1
O 0.108168 1.381209 -0.112079
C 0.069462 0.017249 -0.036389
C -0.007032 -0.811070 -1.132603
N -0.025044 -2.105778 -0.654888
C 0.038413 -2.106244 0.708015
C 0.098514 -0.795259 1.131355
H 0.159863 1.730768 0.781678
H -0.048943 -0.586835 -2.184386
H -0.076977 -2.925766 -1.231325
H 0.036002 -3.026857 1.26855... | [
-0.448596,
0.31965899999999997,
-0.17293699999999998,
-0.22655499999999998,
-0.06335099999999999,
-0.281475,
0.294604,
0.11573599999999999,
0.26145,
0.116604,
0.08486199999999999
] | 8.97547 | 3.51643 | 2.52657 | 44 | 6 | 11 | 1.6811 | 47.51 | 480.4033 | 19.995 | 0.2364 | -0.1864 | 0.05 | 0.086407 | -285.316421 | -285.311084 | -285.31014 | -1.779528 | -285.344731 | -10.501008 | -285.000894 | -284.995496 | -284.994552 | -285.029241 | -1.778304 | -8.8963 | -8.9176 | -7.8375 | -9.0122 | -7.2639 |
OC1=CNC=N1 | Oc1c[nH]cn1 | InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h1-2,6H,(H,4,5) | InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h1-2,6H,(H,4,5)
| 10
H4 C3 N2 O1
O 0.109525 1.354635 -0.067174
C 0.069313 0.004047 -0.075885
C -0.025360 -0.812572 -1.173558
N -0.028661 -2.093281 -0.639622
C 0.061579 -1.979535 0.706795
N 0.122804 -0.716322 1.082917
H 0.176741 1.612515 0.860128
H -0.087642 -0.618327 -2.228910
H -0.087627 -2.949408 -1.163602
H 0.078856 -2.835031 1.36430... | [
-0.43507799999999996,
0.34925,
-0.202181,
-0.225402,
0.019083,
-0.33546899999999996,
0.300159,
0.12975699999999998,
0.267777,
0.132106
] | 9.37443 | 3.72661 | 2.66657 | 44 | 6 | 10 | 2.8207 | 43.71 | 450.9127 | 18.065 | 0.2321 | -0.2006 | 0.0315 | 0.075668 | -301.385442 | -301.380615 | -301.379671 | -1.611733 | -301.413294 | -11.131393 | -301.064438 | -301.059554 | -301.05861 | -301.09232 | -1.60532 | -11.0077 | -10.9232 | -10.3034 | -10.2461 | -9.5907 |
OC1=COC=N1 | Oc1cocn1 | InChI=1S/C3H3NO2/c5-3-1-6-2-4-3/h1-2,5H | InChI=1S/C3H3NO2/c5-3-1-6-2-4-3/h1-2,5H
| 9
H3 C3 N1 O2
O 0.116298 1.350554 -0.068130
C 0.068195 0.006895 -0.079380
C -0.038693 -0.826409 -1.145353
O -0.047574 -2.110409 -0.643764
C 0.054723 -1.959559 0.684546
N 0.127225 -0.729068 1.088096
H 0.192940 1.616628 0.856275
H -0.111987 -0.708247 -2.209792
H 0.066695 -2.856608 1.282965 | [
-0.42438299999999995,
0.324615,
-0.13522499999999998,
-0.13489199999999998,
0.091968,
-0.33542000000000005,
0.308461,
0.14968499999999998,
0.155192
] | 9.6847 | 3.7549 | 2.70582 | 44 | 6 | 9 | 0.4508 | 39.79 | 435.5044 | 16.639 | 0.2252 | -0.2242 | 0.001 | 0.063161 | -321.252793 | -321.24821 | -321.247265 | -1.498639 | -321.280543 | -45.226876 | -320.920106 | -320.91547 | -320.914526 | -320.947884 | -1.493424 | -4.7013 | -4.4259 | -3.9263 | -4.0624 | -4.9614 |
CN1C=CC=C1 | Cn1cccc1 | InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 | InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3
| 13
H7 C5 N1
C 0.000002 1.446262 0.009831
N -0.039585 -0.000148 0.002263
C -0.010203 -0.791429 -1.119771
C 0.042448 -2.107124 -0.720529
C 0.051416 -2.114808 0.701185
C 0.002967 -0.803540 1.115237
H 1.027926 1.828132 0.002855
H -0.521179 1.833737 -0.869033
H -0.505448 1.823784 0.902080
H -0.030431 -0.346438 -2.102301
H 0... | [
-0.33544599999999997,
0.039730999999999995,
-0.096411,
-0.16246000000000002,
-0.162537,
-0.0964,
0.13677599999999998,
0.139105,
0.139122,
0.108555,
0.090693,
0.090693,
0.108578
] | 8.71953 | 3.56689 | 2.57362 | 44 | 6 | 13 | 2.0318 | 55.54 | 510.1975 | 20.193 | 0.2469 | -0.2006 | 0.0463 | 0.110002 | -249.387499 | -249.381908 | -249.380963 | -2.067867 | -249.416542 | 23.966326 | -249.0816 | -249.075949 | -249.075005 | -249.110687 | -2.063102 | -6.4634 | -6.4343 | -4.8472 | -5.2275 | -1.6062 |
CN1C=CN=C1 | Cn1ccnc1 | InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3 | InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3
| 12
H6 C4 N2
C -0.014178 1.457579 0.001752
N 0.002117 0.009397 -0.016784
C 0.075278 -0.801785 -1.128807
C 0.063829 -2.085802 -0.650382
N -0.015102 -2.090234 0.722398
C -0.050007 -0.822497 1.063708
H 0.902218 1.865974 -0.435559
H -0.873259 1.846674 -0.553437
H -0.086707 1.797670 1.036528
H 0.127208 -0.391567 -2.124124
H ... | [
-0.338374,
0.025072999999999998,
-0.126765,
-0.084335,
-0.271049,
0.006911,
0.144811,
0.14483000000000001,
0.146506,
0.121733,
0.10698,
0.123679
] | 9.19623 | 3.61466 | 2.63799 | 44 | 6 | 12 | 3.9054 | 51.11 | 488.8221 | 18.783 | 0.2541 | -0.2216 | 0.0324 | 0.098859 | -265.44727 | -265.441887 | -265.440943 | -1.890822 | -265.476219 | 29.451016 | -265.135704 | -265.130263 | -265.129319 | -265.164726 | -1.880678 | -10.2326 | -10.2199 | -9.0144 | -8.5809 | -6.4429 |
C1=CC=CC=C1 | c1ccccc1 | InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H | InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
| 12
H6 C6
C -0.026362 1.383509 0.010387
C 1.170802 2.096581 0.002305
C 2.386892 1.416375 -0.013138
C 2.405730 0.023098 -0.020512
C 1.208561 -0.689973 -0.012406
C -0.007525 -0.009772 0.003045
H -0.973341 1.913233 0.022450
H 1.156044 3.181608 0.008022
H 3.319139 1.971727 -0.019457
H 3.352711 -0.506622 -0.032511
H 1.223326... | [
-0.09401899999999999,
-0.093863,
-0.09383899999999999,
-0.09402,
-0.093863,
-0.093841,
0.093897,
0.09390899999999999,
0.093916,
0.093898,
0.09390899999999999,
0.093916
] | 5.71227 | 5.71175 | 2.85601 | 42 | 6 | 12 | 0 | 57.28 | 456.6788 | 17.214 | 0.2503 | -0.2475 | 0.0029 | 0.100175 | -232.164586 | -232.160188 | -232.159244 | -2.082316 | -232.192047 | 18.742472 | -231.86016 | -231.855704 | -231.85476 | -231.887645 | -2.082378 | -4.786 | -4.7602 | -3.0235 | -3.9065 | -0.3738 |
C1=CC=NC=C1 | c1ccncc1 | InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H | InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
| 11
H5 C5 N1
C -0.029420 1.389664 0.010429
C 1.183901 2.069990 0.002245
C 2.360450 1.325676 -0.013658
N 2.393610 -0.009967 -0.021552
C 1.220058 -0.648568 -0.013526
C -0.012534 -0.001275 0.002376
H -0.968998 1.932393 0.022833
H 1.221807 3.153678 0.008014
H 3.325935 1.826112 -0.020384
H 1.268945 -1.734943 -0.020176
H -0.9... | [
-0.077649,
-0.11229199999999999,
0.013418,
-0.251932,
0.013418,
-0.11229099999999999,
0.10763199999999999,
0.101543,
0.108305,
0.108305,
0.101543
] | 6.06065 | 5.83683 | 2.97332 | 42 | 6 | 11 | 2.1103 | 53.03 | 432.2254 | 16.093 | 0.2293 | -0.2518 | -0.0225 | 0.088683 | -248.211932 | -248.207665 | -248.206721 | -1.892846 | -248.239325 | 32.655235 | -247.900905 | -247.896587 | -247.895643 | -247.92832 | -1.886595 | -5.5911 | -5.6147 | -3.9968 | -4.8983 | -3.5688 |
C1=CN=CC=N1 | c1cnccn1 | InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H | InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H
| 10
H4 C4 N2
C -0.013128 1.302984 0.009802
C 1.184076 2.016122 0.001800
N 2.371290 1.407175 -0.013031
C 2.341292 0.073168 -0.019730
C 1.144090 -0.639970 -0.011734
N -0.043126 -0.031022 0.003101
H -0.969647 1.819531 0.021895
H 1.185446 3.103256 0.007480
H 3.297812 -0.443378 -0.031809
H 1.142718 -1.727104 -0.017425 | [
-0.004974,
-0.004974,
-0.226909,
-0.004974,
-0.004974,
-0.22691000000000003,
0.11842899999999999,
0.11842899999999999,
0.11842899999999999,
0.11842899999999999
] | 6.4337 | 5.94958 | 3.09109 | 42 | 6 | 10 | 0 | 49.2 | 408.933 | 15.146 | 0.1982 | -0.2493 | -0.0511 | 0.07674 | -264.255612 | -264.251446 | -264.250502 | -1.69971 | -264.282954 | 48.509511 | -263.938586 | -263.934375 | -263.933431 | -263.965948 | -1.687748 | -5.2541 | -5.2858 | -3.7758 | -4.7315 | -5.5914 |
C1=CN=CN=C1 | c1cncnc1 | InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H | InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H
| 10
H4 C4 N2
C -0.029837 1.389326 0.010400
C 1.194938 2.046600 0.001923
N 2.358209 1.390574 -0.013145
C 2.272368 0.059044 -0.019585
N 1.161624 -0.680264 -0.012703
C 0.012339 -0.000028 0.002358
H -0.967959 1.931406 0.022630
H 1.250377 3.133069 0.007329
H 3.214053 -0.485089 -0.031882
H -0.901270 -0.590624 0.008122 | [
-0.12959,
0.024926999999999998,
-0.239024,
0.08171099999999999,
-0.239024,
0.024926,
0.112382,
0.12071799999999999,
0.12225499999999999,
0.12071799999999999
] | 6.30165 | 6.09672 | 3.09875 | 42 | 6 | 10 | 2.2031 | 48.47 | 408.2875 | 15.138 | 0.2116 | -0.2531 | -0.0415 | 0.076933 | -264.261826 | -264.257646 | -264.256702 | -1.705924 | -264.289179 | 44.314614 | -263.945284 | -263.941059 | -263.940115 | -263.972656 | -1.694446 | -7.3872 | -7.3572 | -6.091 | -6.2085 | -6.0753 |
C1=NC=NC=N1 | c1ncncn1 | InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H | InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H
| 9
H3 C3 N3
C 0.011045 1.303050 0.009650
N 1.119500 2.044853 0.002711
C 2.247687 1.333507 -0.012312
N 2.335860 0.002657 -0.020421
C 1.155667 -0.618730 -0.012119
N -0.040955 -0.029717 0.002915
H -0.938307 1.834099 0.021924
H 3.182270 1.890234 -0.018533
H 1.170411 -1.706462 -0.018177 | [
0.095455,
-0.232058,
0.095316,
-0.23207000000000003,
0.095501,
-0.232183,
0.136679,
0.136683,
0.136679
] | 6.4674 | 6.46702 | 3.2336 | 42 | 6 | 9 | 0.0001 | 43.74 | 384.8085 | 14.209 | 0.2214 | -0.2768 | -0.0554 | 0.065246 | -280.31408 | -280.30997 | -280.309026 | -1.521362 | -280.341405 | 53.810969 | -279.993131 | -279.988981 | -279.988036 | -280.020476 | -1.505765 | -10.0749 | -9.8799 | -9.2014 | -7.73 | -7.7818 |
CC(C)(C)C#C | CC(C)(C)C#C | InChI=1S/C6H10/c1-5-6(2,3)4/h1H,2-4H3 | InChI=1S/C6H10/c1-5-6(2,3)4/h1H,2-4H3
| 16
H10 C6
C -0.015702 1.541464 0.005351
C 0.002173 -0.003836 0.001950
C 0.753709 -0.518586 1.250434
C -1.446788 -0.541761 0.007602
C 0.688850 -0.477162 -1.205611
C 1.251415 -0.865500 -2.194965
H 1.001204 1.943615 -0.002008
H -0.540671 1.928286 -0.872509
H -0.525775 1.908640 0.902362
H 0.249905 -0.173998 2.159935
H 0.78... | [
-0.39191299999999996,
0.084879,
-0.39187299999999997,
-0.391951,
0.363664,
-0.525504,
0.12157699999999999,
0.121568,
0.110053,
0.11004599999999999,
0.121584,
0.121539,
0.121567,
0.121587,
0.110037,
0.19314
] | 4.51049 | 2.68409 | 2.68378 | 46 | 6 | 16 | 0.6082 | 62.05 | 624.7654 | 28.513 | 0.3214 | -0.2585 | 0.0629 | 0.140054 | -234.476516 | -234.468849 | -234.467905 | -2.393154 | -234.506959 | 25.076336 | -234.184372 | -234.176628 | -234.175684 | -234.214871 | -2.398214 | -3.8903 | -3.7882 | -1.8823 | -3.1807 | 0.9569 |
CC(C)(C)C#N | CC(C)(C)C#N | InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3 | InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3
| 15
H9 C5 N1
C -0.012199 1.543172 -0.001244
C -0.002235 -0.001218 0.009455
C 0.759535 -0.522999 1.247593
C -1.447411 -0.546042 0.000863
C 0.687564 -0.476148 -1.202940
N 1.228848 -0.848663 -2.154118
H 1.004758 1.944241 -0.008982
H -0.538536 1.927402 -0.879001
H -0.521481 1.910412 0.895237
H 0.258363 -0.175776 2.156485
H ... | [
-0.395169,
0.09340899999999999,
-0.39516,
-0.39516399999999996,
0.26842299999999997,
-0.34205599999999997,
0.13361599999999998,
0.13357000000000002,
0.121388,
0.121388,
0.133569,
0.13361599999999998,
0.133601,
0.133595,
0.121374
] | 4.48834 | 2.74542 | 2.74525 | 46 | 6 | 15 | 3.9525 | 56.9 | 602.0353 | 26.404 | 0.3594 | -0.3156 | 0.0438 | 0.129886 | -250.585843 | -250.578524 | -250.57758 | -2.265665 | -250.616127 | -1.123158 | -250.288828 | -250.281437 | -250.280493 | -250.319169 | -2.266142 | -6.2092 | -6.0972 | -4.6321 | -5.6214 | -2.1373 |
CC(C)(N)C#N | CC(C)(N)C#N | InChI=1S/C4H8N2/c1-4(2,6)3-5/h6H2,1-2H3 | InChI=1S/C4H8N2/c1-4(2,6)3-5/h6H2,1-2H3
| 14
H8 C4 N2
C -0.030282 1.537866 0.001638
C -0.000841 -0.000162 0.012422
C 0.743537 -0.525277 1.252030
N -1.383949 -0.492007 0.056868
C 0.704718 -0.475027 -1.207601
N 1.214465 -0.866315 -2.169421
H 0.982609 1.947519 -0.007690
H -0.556744 1.911821 -0.881439
H -0.554823 1.887085 0.894449
H 0.221433 -0.182411 2.148719
H 0... | [
-0.384891,
0.098384,
-0.384881,
-0.507595,
0.247615,
-0.341732,
0.134065,
0.12853499999999998,
0.134943,
0.134934,
0.128526,
0.13406,
0.23902,
0.23901899999999998
] | 4.64233 | 2.79473 | 2.74828 | 46 | 6 | 14 | 2.8519 | 53.67 | 580.9124 | 25.93 | 0.3024 | -0.2675 | 0.0349 | 0.119019 | -266.630629 | -266.623452 | -266.622508 | -2.073635 | -266.660779 | 11.188202 | -266.332111 | -266.324868 | -266.323924 | -266.362309 | -2.072897 | -7.4647 | -7.4729 | -6.0245 | -7.3599 | -5.6204 |
CC(C)(O)C#C | CC(C)(O)C#C | InChI=1S/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H3 | InChI=1S/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H3
| 14
H8 C5 O1
C -0.035269 1.543107 0.006183
C -0.004907 0.002819 0.018010
C 0.738479 -0.528179 1.258519
O -1.341472 -0.513786 -0.010729
C 0.651455 -0.488484 -1.200099
C 1.226722 -0.867908 -2.183619
H 0.975524 1.958360 -0.031255
H -0.594855 1.897806 -0.861886
H -0.523646 1.912139 0.915750
H 0.250812 -0.161204 2.169312
H 0... | [
-0.40463299999999996,
0.163097,
-0.404804,
-0.45132000000000005,
0.399433,
-0.5099509999999999,
0.126464,
0.135704,
0.103381,
0.10338699999999999,
0.135709,
0.126522,
0.27826,
0.198754
] | 4.76694 | 2.76751 | 2.71134 | 46 | 6 | 14 | 1.7721 | 54.93 | 587.1297 | 27.393 | 0.3014 | -0.2589 | 0.0425 | 0.116168 | -270.399081 | -270.391629 | -270.390685 | -2.098458 | -270.429359 | -5.042988 | -270.096792 | -270.089253 | -270.088309 | -270.127145 | -2.106542 | -6.322 | -6.3251 | -4.72 | -7.0456 | -4.5522 |
CC(C)(O)C#N | CC(C)(O)C#N | InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 | InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3
| 13
H7 C4 N1 O1
C -0.030534 1.546146 0.001414
C -0.010702 0.007530 0.028881
C 0.745373 -0.530867 1.256470
O -1.334973 -0.517646 -0.021542
C 0.652078 -0.486217 -1.198090
N 1.210686 -0.848280 -2.141590
H 0.982035 1.956093 -0.040320
H -0.592807 1.898990 -0.865409
H -0.513599 1.917549 0.911841
H 0.263108 -0.161844 2.168293
... | [
-0.40815199999999996,
0.201268,
-0.408132,
-0.443081,
0.298069,
-0.332212,
0.139057,
0.147817,
0.11548000000000001,
0.11548399999999999,
0.14782499999999998,
0.13905499999999998,
0.287522
] | 4.7465 | 2.83377 | 2.77452 | 46 | 6 | 13 | 4.8465 | 49.98 | 564.648 | 25.46 | 0.3148 | -0.2931 | 0.0216 | 0.105718 | -286.506282 | -286.499096 | -286.498152 | -1.968843 | -286.5365 | -29.914046 | -286.199222 | -286.191947 | -286.191003 | -286.229536 | -1.972444 | -8.1276 | -8.0985 | -6.9268 | -8.8158 | -6.8084 |
CC(C)(C)C=O | CC(C)(C)C=O | InChI=1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3 | InChI=1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3
| 16
H10 C5 O1
C -0.024901 1.571784 0.024270
C -0.002354 0.040468 0.012976
C 0.758672 -0.515524 1.235589
C -1.433243 -0.538591 -0.008429
C 0.709270 -0.475259 -1.231566
O 1.193430 0.204925 -2.098207
H 0.989744 1.978831 0.014192
H -0.542421 1.962685 -0.855871
H -0.536734 1.940975 0.918805
H 0.235817 -0.244120 2.158394
H 0.... | [
-0.401435,
0.168508,
-0.41354799999999997,
-0.413533,
0.158044,
-0.252041,
0.124515,
0.124543,
0.106622,
0.122624,
0.11717599999999999,
0.12573399999999998,
0.125747,
0.11717799999999999,
0.122623,
0.067242
] | 4.42313 | 2.76203 | 2.72257 | 48 | 6 | 16 | 2.5692 | 56.92 | 611.1634 | 27.295 | 0.2291 | -0.247 | -0.0179 | 0.139975 | -271.656372 | -271.648691 | -271.647747 | -2.355203 | -271.687368 | -59.200572 | -271.348853 | -271.341088 | -271.340144 | -271.379931 | -2.354415 | -5.1126 | -4.6484 | -3.9807 | -4.5664 | -1.4849 |
CC(C)(O)C=O | CC(C)(O)C=O | InChI=1S/C4H8O2/c1-4(2,6)3-5/h3,6H,1-2H3 | InChI=1S/C4H8O2/c1-4(2,6)3-5/h3,6H,1-2H3
| 14
H8 C4 O2
C -0.208339 1.562015 0.016412
C -0.049848 0.031397 0.015446
C 0.869693 -0.443207 1.145916
O -1.320381 -0.613312 0.060451
C 0.532018 -0.378879 -1.339266
O 1.679990 -0.210588 -1.656059
H 0.760807 2.049889 -0.117417
H -0.878470 1.880815 -0.787209
H -0.633893 1.893772 0.970531
H 0.512277 -0.072118 2.112802
H 0.... | [
-0.417693,
0.268108,
-0.416687,
-0.46502499999999997,
0.15807000000000002,
-0.259224,
0.13977599999999998,
0.128556,
0.110788,
0.105847,
0.128435,
0.14199,
0.282418,
0.09464199999999999
] | 4.6175 | 2.83829 | 2.80928 | 48 | 6 | 14 | 2.8176 | 49.7 | 570.0556 | 26.432 | 0.2265 | -0.2523 | -0.0258 | 0.115843 | -307.582044 | -307.57441 | -307.573465 | -2.063614 | -307.613529 | -91.494843 | -307.264888 | -307.25718 | -307.256236 | -307.296443 | -2.066358 | -6.4492 | -6.0217 | -5.6491 | -7.0581 | -5.3686 |
CC(C)(C)CO | CC(C)(C)CO | InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3 | InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3
| 18
H12 C5 O1
C -0.008085 1.543405 0.011190
C 0.019056 0.004406 0.005343
C 0.759628 -0.510650 1.252552
C -1.417845 -0.543345 -0.012349
C 0.735434 -0.492538 -1.259982
O 2.068636 -0.000493 -1.268845
H 1.005679 1.949367 -0.023045
H -0.556231 1.930797 -0.855377
H -0.501385 1.919897 0.913643
H 0.274101 -0.154598 2.167430
H 0... | [
-0.397351,
0.26739199999999996,
-0.39733199999999996,
-0.41171199999999997,
-0.071241,
-0.426535,
0.129292,
0.10102399999999999,
0.103271,
0.10326,
0.101008,
0.129299,
0.107094,
0.107093,
0.112345,
0.078122,
0.078132,
0.28684000000000004
] | 4.38057 | 2.60111 | 2.59415 | 50 | 6 | 18 | 1.3469 | 59.72 | 650.4504 | 29.797 | 0.3363 | -0.2638 | 0.0725 | 0.163869 | -272.841336 | -272.83319 | -272.832246 | -2.539621 | -272.872437 | -75.948579 | -272.541523 | -272.53329 | -272.532346 | -272.57268 | -2.542897 | -4.2907 | -4.0155 | -2.7261 | -5.6103 | -2.1752 |
CC(C)(O)CO | CC(C)(O)CO | InChI=1S/C4H10O2/c1-4(2,6)3-5/h5-6H,3H2,1-2H3 | InChI=1S/C4H10O2/c1-4(2,6)3-5/h5-6H,3H2,1-2H3
| 16
H10 C4 O2
C -0.022937 1.550744 0.020042
C 0.033281 0.018604 0.020205
C 0.748507 -0.513454 1.267596
O -1.285972 -0.530405 -0.072239
C 0.715706 -0.496037 -1.253338
O 2.050422 -0.013249 -1.277464
H 0.982499 1.974973 -0.036285
H -0.601455 1.905314 -0.838224
H -0.502130 1.920910 0.933874
H 0.267045 -0.140018 2.178901
H 0... | [
-0.411142,
0.353873,
-0.41100499999999995,
-0.47141099999999997,
-0.081402,
-0.422186,
0.13431,
0.115129,
0.097164,
0.097129,
0.115147,
0.134312,
0.27547299999999997,
0.091738,
0.09171000000000001,
0.291161
] | 4.50357 | 2.67369 | 2.67044 | 50 | 6 | 16 | 0.1987 | 52.67 | 609.3369 | 28.879 | 0.3346 | -0.2619 | 0.0727 | 0.139933 | -308.769557 | -308.761514 | -308.76057 | -2.250581 | -308.800675 | -109.846763 | -308.460053 | -308.451939 | -308.450995 | -308.491223 | -2.257335 | -6.1173 | -5.8876 | -4.9003 | -8.8574 | -6.9403 |
CCC(C)(C)C | CCC(C)(C)C | InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3 | InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3
| 20
H14 C6
C 0.124769 1.566989 0.009039
C -0.026773 0.041559 0.002671
C -1.471548 -0.519587 0.013400
C -2.247534 -0.059327 -1.234467
C -1.381875 -2.057426 0.004127
C -2.223562 -0.073095 1.280794
H 1.184140 1.843010 0.000385
H -0.338361 2.029159 -0.868193
H -0.321561 2.020112 0.899594
H 0.487871 -0.360492 -0.880385
H 0.5... | [
-0.398951,
-0.165651,
0.283692,
-0.399349,
-0.399684,
-0.399352,
0.111066,
0.11626199999999999,
0.116255,
0.08728899999999999,
0.08729,
0.10553599999999999,
0.10649499999999999,
0.110298,
0.105832,
0.104808,
0.105833,
0.11029299999999999,
0.10650000000000001,
0.1055379999999999... | 4.2679 | 2.47516 | 2.46634 | 50 | 6 | 20 | 0.0414 | 66.63 | 704.4105 | 30.906 | 0.378 | -0.3031 | 0.0748 | 0.187572 | -236.917458 | -236.909222 | -236.908277 | -2.833004 | -236.948672 | -44.272405 | -236.626584 | -236.618182 | -236.617238 | -236.658017 | -2.83205 | -2.5351 | -2.1853 | -0.6451 | -2.199 | 2.6646 |
CCC(C)(C)O | CCC(C)(C)O | InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3 | InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3
| 18
H12 C5 O1
C 0.024980 1.560621 0.122650
C -0.005047 0.038316 -0.040458
C 0.692775 -0.497738 -1.304682
C 0.657064 -2.033200 -1.304993
C 0.062784 0.050215 -2.593977
O 2.052522 -0.052114 -1.201974
H 1.050851 1.931617 0.060900
H -0.566542 2.068260 -0.645725
H -0.386832 1.849911 1.094509
H 0.488936 -0.424106 0.822259
H -1... | [
-0.39325099999999996,
-0.159679,
0.36085,
-0.410668,
-0.41467000000000004,
-0.460569,
0.13541799999999998,
0.11015499999999999,
0.10624299999999999,
0.099062,
0.088507,
0.111346,
0.098009,
0.119584,
0.124358,
0.099575,
0.112658,
0.273072
] | 4.5327 | 2.58644 | 2.52034 | 50 | 6 | 18 | 1.3435 | 59.74 | 660.7696 | 29.948 | 0.3259 | -0.2601 | 0.0658 | 0.163685 | -272.84753 | -272.839427 | -272.838483 | -2.545815 | -272.878675 | -78.937405 | -272.546264 | -272.538052 | -272.537108 | -272.577485 | -2.547638 | -4.5865 | -4.3226 | -3.0133 | -5.9032 | -2.5439 |
COC(C)(C)C | COC(C)(C)C | InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3 | InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3
| 18
H12 C5 O1
C 0.087038 1.394377 0.008724
O -0.030017 -0.008995 0.002400
C -1.350280 -0.574676 0.011941
C -2.137122 -0.166239 -1.244013
C -1.088529 -2.084449 0.001286
C -2.112947 -0.179915 1.287035
H 1.158248 1.613943 -0.000143
H -0.365542 1.865800 -0.875376
H -0.348864 1.856390 0.906072
H -1.558715 -0.392910 -2.144716... | [
-0.240202,
-0.270552,
0.37199000000000004,
-0.412439,
-0.393839,
-0.41243199999999997,
0.12425399999999999,
0.102383,
0.102381,
0.118696,
0.11329499999999999,
0.11154000000000001,
0.117435,
0.106529,
0.117433,
0.111539,
0.11329299999999999,
0.118696
] | 4.35981 | 2.71989 | 2.7163 | 50 | 6 | 18 | 1.0896 | 60.03 | 644.1742 | 29.597 | 0.3245 | -0.2455 | 0.079 | 0.163225 | -272.835594 | -272.827416 | -272.826471 | -2.533879 | -272.867062 | -67.812925 | -272.528623 | -272.520328 | -272.519384 | -272.560266 | -2.529997 | -3.0405 | -2.7093 | -1.4083 | -3.3783 | 0.0098 |
CC#CC(C)=O | CC#CC(=O)C | InChI=1S/C5H6O/c1-3-4-5(2)6/h1-2H3 | InChI=1S/C5H6O/c1-3-4-5(2)6/h1-2H3
| 12
H6 C5 O1
C -0.036193 1.451027 -0.102853
C -0.010894 -0.001128 -0.071620
C 0.028873 -1.207274 -0.048050
C 0.074768 -2.656938 -0.019374
C -1.265250 -3.346891 0.143713
O 1.119273 -3.265365 -0.119828
H 0.566040 1.866109 0.712649
H 0.382656 1.824590 -1.043658
H -1.054766 1.840457 -0.005884
H -1.743954 -3.023012 1.074205
... | [
-0.5007739999999999,
0.045058999999999995,
0.044007,
0.250969,
-0.47701499999999997,
-0.27681,
0.163747,
0.163759,
0.156451,
0.14454599999999998,
0.14454899999999998,
0.141512
] | 9.59568 | 1.744 | 1.50329 | 44 | 6 | 12 | 3.5644 | 56.61 | 786.3721 | 23.826 | 0.2082 | -0.2532 | -0.0449 | 0.093473 | -269.230258 | -269.222736 | -269.221792 | -1.930181 | -269.263526 | 7.307436 | -268.911654 | -268.904075 | -268.90313 | -268.945029 | -1.925592 | -7.0652 | -6.7766 | -5.8003 | -5.9959 | -3.418 |
CC#CC(N)=O | CC#CC(=O)N | InChI=1S/C4H5NO/c1-2-3-4(5)6/h1H3,(H2,5,6) | InChI=1S/C4H5NO/c1-2-3-4(5)6/h1H3,(H2,5,6)
| 11
H5 C4 N1 O1
C -0.026547 1.463986 0.011895
C -0.020647 0.010640 -0.000750
C -0.007246 -1.194450 -0.011837
C 0.084323 -2.647043 -0.023476
N -1.129160 -3.274487 -0.032628
O 1.143452 -3.244412 -0.032820
H 0.993062 1.862947 0.018206
H -0.539241 1.861910 -0.870521
H -0.544266 1.846890 0.898031
H -1.988756 -2.759139 0.0356... | [
-0.50134,
0.031931999999999995,
0.053340000000000005,
0.265636,
-0.520114,
-0.33561199999999997,
0.16234,
0.157865,
0.157415,
0.263989,
0.264548
] | 10.67595 | 1.75821 | 1.52399 | 44 | 6 | 11 | 4.0759 | 52.6 | 756.8071 | 23.663 | 0.2342 | -0.2502 | -0.016 | 0.082966 | -285.30044 | -285.292874 | -285.29193 | -1.763547 | -285.334226 | 4.325774 | -284.979495 | -284.971876 | -284.970931 | -285.013347 | -1.756905 | -9.3085 | -9.1753 | -8.2673 | -9.1314 | -7.9367 |
CC#CC(C)C | CC#CC(C)C | InChI=1S/C6H10/c1-4-5-6(2)3/h6H,1-3H3 | InChI=1S/C6H10/c1-4-5-6(2)3/h6H,1-3H3
| 16
H10 C6
C -0.004566 1.487407 0.020048
C 0.019192 0.031424 -0.010964
C 0.043801 -1.172781 -0.030135
C 0.059077 -2.635872 -0.072742
C -1.353552 -3.213305 0.145777
C 0.673746 -3.147388 -1.390784
H 0.602172 1.879491 0.844085
H 0.388392 1.913453 -0.909966
H -1.023814 1.867784 0.151594
H 0.694790 -2.991390 0.750750
H -1.77... | [
-0.495396,
0.00953,
0.110649,
-0.11777000000000001,
-0.37241,
-0.372409,
0.144846,
0.144822,
0.14482,
0.100091,
0.121222,
0.121502,
0.108889,
0.121222,
0.108889,
0.121502
] | 7.4644 | 1.70877 | 1.47982 | 46 | 6 | 16 | 0.1156 | 65.24 | 861.2875 | 27.581 | 0.3036 | -0.2404 | 0.0633 | 0.140828 | -234.486176 | -234.478004 | -234.477059 | -2.402814 | -234.519337 | 24.049104 | -234.186524 | -234.178279 | -234.177335 | -234.219763 | -2.400366 | -4.7698 | -4.6225 | -2.7244 | -4.0498 | 0.4656 |
CC#CC(C)O | CC#C[C@@H](C)O | InChI=1S/C5H8O/c1-3-4-5(2)6/h5-6H,1-2H3 | InChI=1S/C5H8O/c1-3-4-5(2)6/h5-6H,1-2H3/t5-/m1/s1
| 14
H8 C5 O1
C -0.008736 1.437634 -0.061045
C -0.009250 -0.016950 -0.001564
C 0.001405 -1.219967 0.061884
C -0.000680 -2.686347 0.083340
C -1.420925 -3.252288 -0.061240
O 0.879331 -3.231600 -0.899750
H 0.826679 1.808360 -0.665140
H -0.934786 1.822244 -0.502303
H 0.088801 1.873824 0.939198
H 0.416082 -3.029756 1.038263
H... | [
-0.49705099999999997,
0.015175,
0.08742000000000001,
-0.012580000000000001,
-0.38207199999999997,
-0.415717,
0.150914,
0.147702,
0.15126599999999998,
0.114461,
0.12258000000000001,
0.114436,
0.122985,
0.280481
] | 8.01526 | 1.71359 | 1.49741 | 46 | 6 | 14 | 1.89 | 57.94 | 819.2949 | 26.384 | 0.2908 | -0.2492 | 0.0416 | 0.117252 | -270.408713 | -270.400789 | -270.399845 | -2.10809 | -270.441577 | -6.474336 | -270.099553 | -270.091549 | -270.090604 | -270.132765 | -2.109303 | -6.404 | -6.2734 | -4.7728 | -6.9966 | -4.1935 |
CC(=O)CC#C | CC(=O)CC#C | InChI=1S/C5H6O/c1-3-4-5(2)6/h1H,4H2,2H3 | InChI=1S/C5H6O/c1-3-4-5(2)6/h1H,4H2,2H3
| 12
H6 C5 O1
C 0.878503 0.628358 0.108234
C -0.524012 0.063856 0.129254
O -1.392216 0.483174 0.853274
C -0.846158 -1.072188 -0.868208
C 0.234456 -2.010383 -1.128651
C 1.131661 -2.784513 -1.329512
H 1.588524 -0.135716 0.440602
H 1.169995 0.897974 -0.912845
H 0.933913 1.499948 0.760687
H -1.738964 -1.582300 -0.494276
H -1... | [
-0.474317,
0.390496,
-0.284588,
-0.438121,
0.298193,
-0.452549,
0.159023,
0.141555,
0.142291,
0.158721,
0.156158,
0.20313699999999998
] | 7.67676 | 2.29575 | 1.87888 | 44 | 6 | 12 | 2.2729 | 51.94 | 636.8813 | 23.951 | 0.2275 | -0.246 | -0.0185 | 0.093109 | -269.219315 | -269.212283 | -269.211339 | -1.919238 | -269.250569 | 9.744053 | -268.907273 | -268.900182 | -268.899238 | -268.938577 | -1.921211 | -6.7798 | -6.5473 | -5.5446 | -5.7163 | -3.3529 |
CC(=O)CC#N | CC(=O)CC#N | InChI=1S/C4H5NO/c1-4(6)2-3-5/h2H2,1H3 | InChI=1S/C4H5NO/c1-4(6)2-3-5/h2H2,1H3
| 11
H5 C4 N1 O1
C -0.064495 1.508770 0.011344
C 0.099520 0.002649 0.001378
O 1.168031 -0.547741 -0.011842
C -1.226342 -0.788696 0.009213
C -1.047476 -2.234611 -0.000234
N -0.930301 -3.382934 -0.007486
H 0.917164 1.982402 0.005199
H -0.638452 1.837441 -0.862401
H -0.622762 1.827608 0.898779
H -1.809182 -0.494762 0.891152... | [
-0.479216,
0.38830499999999996,
-0.250811,
-0.455377,
0.28988,
-0.291886,
0.15795099999999998,
0.14732399999999998,
0.14729599999999998,
0.173256,
0.173277
] | 9.67999 | 2.17217 | 1.81363 | 44 | 6 | 11 | 5.6789 | 47.48 | 640.5669 | 21.969 | 0.237 | -0.274 | -0.037 | 0.082597 | -285.324641 | -285.317853 | -285.316909 | -1.787748 | -285.356331 | -13.890812 | -285.007754 | -285.000907 | -284.999963 | -285.039409 | -1.785164 | -11.3655 | -11.2571 | -10.697 | -10.1892 | -8.3933 |
NC(=O)CC#C | NC(=O)CC#C | InChI=1S/C4H5NO/c1-2-3-4(5)6/h1H,3H2,(H2,5,6) | InChI=1S/C4H5NO/c1-2-3-4(5)6/h1H,3H2,(H2,5,6)
| 11
H5 C4 N1 O1
N -0.088274 1.335519 0.156352
C 0.085695 0.021400 -0.177122
O 1.153695 -0.440582 -0.506081
C -1.225699 -0.792590 -0.164986
C -1.021244 -2.219649 0.015377
C -0.876469 -3.400819 0.172130
H 0.731431 1.919164 0.197463
H -0.939639 1.679540 0.564104
H -1.903994 -0.406323 0.606157
H -1.722233 -0.602763 -1.12663... | [
-0.524331,
0.41945299999999996,
-0.333319,
-0.478157,
0.337725,
-0.43965699999999996,
0.264893,
0.259089,
0.132048,
0.16295,
0.19930599999999998
] | 9.4168 | 2.22029 | 1.85862 | 44 | 6 | 11 | 3.7732 | 48.37 | 627.6953 | 23.677 | 0.2742 | -0.2498 | 0.0244 | 0.082749 | -285.287913 | -285.280928 | -285.279984 | -1.75102 | -285.319587 | 7.997957 | -284.973063 | -284.966015 | -284.965071 | -285.004799 | -1.750473 | -10.8359 | -10.884 | -9.8503 | -10.8998 | -10.0495 |
NC(=O)CC#N | NC(=O)CC#N | InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6) | InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6)
| 10
H4 C3 N2 O1
N -0.076084 1.339865 -0.072656
C 0.091516 -0.000084 0.108637
O 1.162708 -0.524379 0.300589
C -1.238083 -0.785867 0.100874
C -1.045230 -2.215643 -0.103517
N -0.934591 -3.351860 -0.273530
H 0.746781 1.920278 -0.084049
H -0.959041 1.752916 -0.315874
H -1.733197 -0.625656 1.066532
H -1.916467 -0.400710 -0.66... | [
-0.5264139999999999,
0.430712,
-0.321858,
-0.464269,
0.29589099999999996,
-0.296004,
0.27361199999999997,
0.265352,
0.18279299999999998,
0.160187
] | 9.72555 | 2.25446 | 1.8741 | 44 | 6 | 10 | 6.7117 | 43.68 | 603.7082 | 21.668 | 0.2792 | -0.2741 | 0.0051 | 0.072367 | -301.394865 | -301.38819 | -301.387246 | -1.621156 | -301.426589 | -16.726264 | -301.075202 | -301.068474 | -301.06753 | -301.106983 | -1.616084 | -13.7721 | -13.8085 | -13.3267 | -13.4663 | -13.0329 |
CC(=N)NC=O | CC(=N)NC=O | InChI=1S/C3H6N2O/c1-3(4)5-2-6/h2H,1H3,(H2,4,5,6) | InChI=1S/C3H6N2O/c1-3(4)5-2-6/h2H,1H3,(H2,4,5,6)
| 12
H6 C3 N2 O1
C -0.894089 0.616998 0.156396
C 0.421882 -0.089240 0.345163
N 1.358799 0.225407 1.149472
N 0.669646 -1.227239 -0.441817
C -0.111830 -1.831830 -1.394232
O -1.212855 -1.485229 -1.753824
H -1.013736 0.953827 -0.875980
H -1.732057 -0.055682 0.353513
H -0.943085 1.474015 0.831400
H 1.106249 1.055597 1.682557
... | [
-0.445945,
0.36052,
-0.49537699999999996,
-0.290366,
0.16047799999999998,
-0.30519799999999997,
0.160558,
0.16055899999999998,
0.116963,
0.224105,
0.261899,
0.091803
] | 7.49331 | 2.71579 | 2.01778 | 46 | 6 | 12 | 0.9105 | 50.18 | 587.7789 | 21.828 | 0.2434 | -0.2611 | -0.0177 | 0.096761 | -302.588564 | -302.582194 | -302.58125 | -1.814309 | -302.618688 | -31.991467 | -302.264752 | -302.258318 | -302.257374 | -302.294937 | -1.801446 | -8.6021 | -8.3675 | -7.813 | -7.9903 | -7.3811 |
CC(=N)OC=O | C[C]([NH])OC=O | InChI=1S/C3H5NO2/c1-3(4)6-2-5/h2,4H,1H3 | InChI=1S/C3H5NO2/c1-3(4)6-2-5/h2,4H,1H3
| 11
H5 C3 N1 O2
C -0.090044 1.436370 -0.067087
C 0.154253 -0.035556 0.104751
N 0.532414 -0.677950 1.124024
O -0.082069 -0.678339 -1.093579
C -0.170094 -2.050355 -1.124885
O -0.289043 -2.622621 -2.162322
H 0.120808 1.977247 0.856526
H 0.543213 1.827506 -0.869168
H -1.128929 1.612039 -0.362868
H 0.655754 -0.055064 1.91888... | [
-0.46107099999999995,
0.41458000000000006,
-0.495117,
-0.20884799999999998,
0.176201,
-0.25462599999999996,
0.133526,
0.161112,
0.157828,
0.2353,
0.141116
] | 9.27563 | 2.24606 | 1.83479 | 46 | 6 | 11 | 4.0954 | 45.3 | 632.4706 | 21.35 | 0.2472 | -0.2723 | -0.0251 | 0.083113 | -322.460671 | -322.454075 | -322.45313 | -1.705971 | -322.491611 | -70.624467 | -322.128121 | -322.121466 | -322.120522 | -322.159142 | -1.697251 | -6.1166 | -5.6963 | -5.5263 | -4.6827 | -4.6461 |
CC(=O)CC=O | CC(=O)CC=O | InChI=1S/C4H6O2/c1-4(6)2-3-5/h3H,2H2,1H3 | InChI=1S/C4H6O2/c1-4(6)2-3-5/h3H,2H2,1H3
| 12
H6 C4 O2
C 0.322578 1.430426 -0.092294
C -0.300234 0.067167 0.111694
O -0.565227 -0.380218 1.202857
C -0.574020 -0.760381 -1.148244
C 0.032048 -2.151900 -1.025271
O 0.639253 -2.697197 -1.907499
H 1.287264 1.327137 -0.603142
H -0.312896 2.042961 -0.742325
H 0.461768 1.927450 0.868283
H -1.663501 -0.891997 -1.204941
H... | [
-0.47812499999999997,
0.37562799999999996,
-0.296576,
-0.374122,
0.163408,
-0.23208399999999998,
0.150144,
0.145676,
0.14859799999999998,
0.159273,
0.127608,
0.11057199999999999
] | 7.62965 | 2.075 | 1.80193 | 46 | 6 | 12 | 2.6833 | 48.15 | 667.8025 | 22.667 | 0.2124 | -0.2505 | -0.0381 | 0.09322 | -306.397642 | -306.390688 | -306.389744 | -1.879758 | -306.429362 | -73.584689 | -306.070145 | -306.06313 | -306.062186 | -306.101941 | -1.875803 | -8.2842 | -7.6908 | -7.9175 | -7.1266 | -5.7321 |
CC(=O)NC=N | CC(=O)NC=N | InChI=1S/C3H6N2O/c1-3(6)5-2-4/h2H,1H3,(H2,4,5,6) | InChI=1S/C3H6N2O/c1-3(6)5-2-4/h2H,1H3,(H2,4,5,6)
| 12
H6 C3 N2 O1
C -0.131361 1.544844 0.012363
C 0.187151 0.054534 0.000841
O 1.307472 -0.386088 -0.012786
N -0.966658 -0.736818 0.007788
C -1.084925 -2.125266 0.001075
N -0.109504 -2.932835 -0.012282
H 0.806777 2.097969 0.007113
H -0.722114 1.827287 -0.865823
H -0.706315 1.817126 0.904130
H -1.841947 -0.237909 0.019081
... | [
-0.49891199999999997,
0.414302,
-0.295923,
-0.316677,
0.086958,
-0.395615,
0.157375,
0.13913799999999998,
0.139077,
0.250915,
0.091156,
0.228205
] | 8.55761 | 2.46723 | 1.93829 | 46 | 6 | 12 | 5.1423 | 49.82 | 621.2041 | 22.603 | 0.2283 | -0.2397 | -0.0114 | 0.095742 | -302.579654 | -302.57277 | -302.571825 | -1.805399 | -302.610884 | -25.91718 | -302.255573 | -302.24864 | -302.247696 | -302.286812 | -1.792267 | -14.0738 | -14.0716 | -13.5456 | -13.9908 | -13.0243 |
CC(=O)NC=O | CC(=O)NC=O | InChI=1S/C3H5NO2/c1-3(6)4-2-5/h2H,1H3,(H,4,5,6) | InChI=1S/C3H5NO2/c1-3(6)4-2-5/h2H,1H3,(H,4,5,6)
| 11
H5 C3 N1 O2
C -0.011702 1.540630 -0.062248
C -0.026221 0.037408 0.165902
O -0.092505 -0.477759 1.249807
N 0.048996 -0.693852 -1.035843
C 0.061472 -2.076953 -1.200142
O 0.009451 -2.903571 -0.333700
H 0.908168 1.848821 -0.570873
H -0.857698 1.848925 -0.685987
H -0.074542 2.039185 0.903958
H 0.101237 -0.158105 -1.89017... | [
-0.50083,
0.41751699999999997,
-0.286209,
-0.33968499999999996,
0.169347,
-0.24916000000000002,
0.144651,
0.144348,
0.161686,
0.254981,
0.083355
] | 8.68161 | 2.49189 | 1.95985 | 46 | 6 | 11 | 5.6602 | 45.18 | 600.473 | 21.535 | 0.2213 | -0.2511 | -0.0298 | 0.083351 | -322.479769 | -322.473128 | -322.472183 | -1.725069 | -322.510598 | -80.853492 | -322.144459 | -322.137766 | -322.136821 | -322.175333 | -1.713589 | -11.8006 | -11.4958 | -11.6199 | -11.7894 | -11.4697 |
CC(=O)OC=N | CC(=O)O[CH][NH] | InChI=1S/C3H5NO2/c1-3(5)6-2-4/h2,4H,1H3 | InChI=1S/C3H5NO2/c1-3(5)6-2-4/h2,4H,1H3
| 11
H5 C3 N1 O2
C -0.014567 1.453192 -0.082928
C -0.144785 -0.035890 0.080468
O -0.439195 -0.621986 1.084703
O 0.128531 -0.657357 -1.117897
C 0.059640 -2.027930 -1.164685
N 0.309864 -2.591616 -2.260670
H 0.997042 1.702433 -0.415729
H -0.703943 1.802858 -0.856722
H -0.231375 1.943640 0.864882
H -0.214212 -2.471968 -0.207... | [
-0.48150699999999996,
0.44765699999999997,
-0.327144,
-0.200979,
0.118115,
-0.417105,
0.161901,
0.16189099999999998,
0.153717,
0.143405,
0.24004899999999998
] | 9.62372 | 2.25349 | 1.84676 | 46 | 6 | 11 | 0.9137 | 45.91 | 633.5112 | 21.339 | 0.2533 | -0.2768 | -0.0235 | 0.083216 | -322.464725 | -322.458133 | -322.457189 | -1.710025 | -322.495484 | -72.724112 | -322.131456 | -322.124812 | -322.123868 | -322.162271 | -1.700586 | -6.4538 | -6.0929 | -5.7841 | -5.3214 | -5.3386 |
NC(=O)CC=O | NC(=O)CC=O | InChI=1S/C3H5NO2/c4-3(6)1-2-5/h2H,1H2,(H2,4,6) | InChI=1S/C3H5NO2/c4-3(6)1-2-5/h2H,1H2,(H2,4,6)
| 11
H5 C3 N1 O2
N -0.032642 1.288084 0.249974
C 0.015995 0.035303 -0.279857
O 0.992208 -0.408396 -0.851894
C -1.252339 -0.799166 -0.104714
C -0.917061 -2.171816 0.461373
O -1.580212 -2.728290 1.295914
H 0.789631 1.865993 0.183099
H -0.825839 1.628820 0.763044
H -2.025846 -0.332133 0.509098
H -1.658481 -0.960358 -1.11233... | [
-0.514454,
0.39685499999999996,
-0.35703,
-0.38025699999999996,
0.166044,
-0.238148,
0.267072,
0.265158,
0.11891299999999999,
0.161269,
0.114579
] | 8.23674 | 2.10689 | 1.8256 | 46 | 6 | 11 | 3.7344 | 44.18 | 637.4959 | 22.336 | 0.2223 | -0.2502 | -0.0278 | 0.083052 | -322.469844 | -322.463011 | -322.462067 | -1.715144 | -322.501174 | -77.9795 | -322.140087 | -322.133184 | -322.13224 | -322.171526 | -1.709217 | -10.3874 | -9.9462 | -10.2272 | -10.2363 | -10.294 |
NC(=O)NC=N | NC(=O)NC=N | InChI=1S/C2H5N3O/c3-1-5-2(4)6/h1H,(H4,3,4,5,6) | InChI=1S/C2H5N3O/c3-1-5-2(4)6/h1H,(H4,3,4,5,6)
| 11
H5 C2 N3 O1
N -0.155775 1.381364 -0.086262
C 0.179545 0.030514 -0.014766
O 1.312531 -0.370871 0.056401
N -0.970015 -0.774499 0.033993
C -1.047965 -2.162550 0.002647
N -0.081838 -2.933264 -0.273410
H 0.652560 1.960064 -0.261287
H -0.962311 1.636739 -0.637245
H -1.833441 -0.300272 0.243286
H -2.072316 -2.485084 0.2326... | [
-0.5628839999999999,
0.460151,
-0.330653,
-0.33747299999999997,
0.08828699999999999,
-0.399588,
0.26547000000000004,
0.249029,
0.250944,
0.089751,
0.226968
] | 8.72614 | 2.55084 | 1.99804 | 46 | 6 | 11 | 5.2585 | 46.05 | 586.8385 | 22.001 | 0.2484 | -0.2443 | 0.0042 | 0.085659 | -318.641916 | -318.635509 | -318.634565 | -1.630845 | -318.672134 | -24.769205 | -318.316323 | -318.309857 | -318.308913 | -318.346591 | -1.616489 | -16.8308 | -16.9126 | -16.5994 | -16.708 | -16.4326 |
NC(=O)NC=O | NC(=O)NC=O | InChI=1S/C2H4N2O2/c3-2(6)4-1-5/h1H,(H3,3,4,5,6) | InChI=1S/C2H4N2O2/c3-2(6)4-1-5/h1H,(H3,3,4,5,6)
| 10
H4 C2 N2 O2
N -0.129779 1.403729 0.105289
C 0.138463 0.043949 0.101529
O 1.245075 -0.424330 0.157127
N -1.052498 -0.717828 0.092885
C -1.163589 -2.093964 -0.058374
O -0.279816 -2.865652 -0.305660
H 0.698701 1.965329 -0.022955
H -0.942929 1.740273 -0.387858
H -1.912338 -0.230960 0.298255
H -2.223011 -2.399696 0.06939... | [
-0.562622,
0.471379,
-0.32580899999999996,
-0.358932,
0.170198,
-0.25410499999999997,
0.270654,
0.25390399999999996,
0.253979,
0.081354
] | 8.85115 | 2.58309 | 2.01992 | 46 | 6 | 10 | 6.1119 | 41.58 | 566.0758 | 20.96 | 0.242 | -0.2548 | -0.0128 | 0.073232 | -338.542975 | -338.536767 | -338.535823 | -1.551459 | -338.573022 | -80.033076 | -338.205773 | -338.199506 | -338.198562 | -338.235889 | -1.538375 | -14.8617 | -14.6581 | -15.0039 | -15.0682 | -15.4571 |
NC(=O)OC=N | NC(=O)O[CH][NH] | InChI=1S/C2H4N2O2/c3-1-6-2(4)5/h1,3H,(H2,4,5) | InChI=1S/C2H4N2O2/c3-1-6-2(4)5/h1,3H,(H2,4,5)
| 10
H4 C2 N2 O2
N -0.110971 1.287879 -0.023074
C 0.092445 -0.048826 -0.006171
O 1.157160 -0.613113 -0.004111
O -1.138599 -0.678310 -0.001303
C -1.137241 -2.047220 0.000198
N -2.247466 -2.638943 0.009348
H 0.688997 1.892188 0.027895
H -1.039340 1.666874 0.034484
H -0.130144 -2.465114 -0.007110
H -2.097440 -3.646643 0.008... | [
-0.560999,
0.526748,
-0.383565,
-0.217498,
0.125239,
-0.42981199999999997,
0.278705,
0.27897099999999997,
0.144565,
0.237644
] | 10.30398 | 2.31232 | 1.8886 | 46 | 6 | 10 | 1.994 | 42.07 | 600.144 | 21.164 | 0.2767 | -0.2743 | 0.0024 | 0.0727 | -338.531538 | -338.524995 | -338.52405 | -1.540022 | -338.562187 | -73.48753 | -338.195672 | -338.189076 | -338.188132 | -338.226375 | -1.528274 | -8.1398 | -7.8852 | -7.7088 | -7.6511 | -9.0041 |
CC(C)CC#C | CC(C)CC#C | InChI=1S/C6H10/c1-4-5-6(2)3/h1,6H,5H2,2-3H3 | InChI=1S/C6H10/c1-4-5-6(2)3/h1,6H,5H2,2-3H3
| 16
H10 C6
C 0.032408 1.559765 0.017350
C 0.016533 0.027441 0.030505
C 0.740131 -0.529516 1.261805
C -1.429184 -0.526027 -0.029838
C -2.150512 -0.163000 -1.243689
C -2.726220 0.139262 -2.255176
H 1.058958 1.939939 0.009635
H -0.484546 1.953434 -0.862031
H -0.464366 1.962377 0.908736
H 0.536472 -0.329189 -0.867961
H 0.24... | [
-0.381531,
0.046432999999999995,
-0.390536,
-0.342475,
0.299917,
-0.44560299999999997,
0.11032299999999999,
0.12939599999999998,
0.10936699999999999,
0.08584699999999999,
0.113131,
0.111009,
0.113351,
0.124633,
0.124342,
0.192399
] | 7.28576 | 2.0531 | 1.72307 | 46 | 6 | 16 | 0.6828 | 62.17 | 738.9549 | 27.444 | 0.3143 | -0.259 | 0.0553 | 0.140781 | -234.476081 | -234.46852 | -234.467575 | -2.392719 | -234.506975 | 26.993376 | -234.181232 | -234.173579 | -234.172635 | -234.21222 | -2.395074 | -4.3377 | -4.2382 | -2.3175 | -3.5984 | 0.6099 |
CC(C)CC#N | CC(C)CC#N | InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3 | InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3
| 15
H9 C5 N1
C -0.032279 1.542262 0.006097
C 0.018005 0.010482 0.036444
C 0.790925 -0.505755 1.255075
C -1.422676 -0.556469 -0.002893
C -1.466448 -2.013994 -0.099443
N -1.481512 -3.166949 -0.179597
H 0.978078 1.961863 -0.000152
H -0.554877 1.911848 -0.882360
H -0.549382 1.936171 0.889067
H 0.528314 -0.338272 -0.870074
H... | [
-0.39491299999999996,
0.038067,
-0.390183,
-0.328901,
0.262298,
-0.313591,
0.122474,
0.11646000000000001,
0.11835699999999999,
0.098177,
0.11978699999999999,
0.115535,
0.141893,
0.147112,
0.147429
] | 7.32032 | 2.08565 | 1.74516 | 46 | 6 | 15 | 3.9826 | 57.19 | 713.1432 | 25.297 | 0.3507 | -0.3161 | 0.0346 | 0.130632 | -250.585183 | -250.578 | -250.577056 | -2.265005 | -250.615918 | 0.51715 | -250.286096 | -250.27883 | -250.277885 | -250.316917 | -2.26341 | -6.8096 | -6.7011 | -5.24 | -6.1194 | -2.4722 |
CC(O)CC#C | C[C@@H](O)CC#C | InChI=1S/C5H8O/c1-3-4-5(2)6/h1,5-6H,4H2,2H3 | InChI=1S/C5H8O/c1-3-4-5(2)6/h1,5-6H,4H2,2H3/t5-/m1/s1
| 14
H8 C5 O1
C -0.051033 0.858519 -0.657073
C 0.173565 -0.117684 0.494839
O 0.481773 0.558232 1.708868
C -1.076663 -0.956773 0.816945
C -1.467154 -1.852027 -0.262685
C -1.773479 -2.588559 -1.162044
H 0.861647 1.428339 -0.866361
H -0.330960 0.324282 -1.569171
H -0.847371 1.566608 -0.404861
H 0.986699 -0.810977 0.227117
H... | [
-0.404362,
0.13938599999999998,
-0.434019,
-0.33430000000000004,
0.300765,
-0.45986099999999996,
0.105297,
0.13575399999999999,
0.12270199999999999,
0.07750399999999999,
0.282666,
0.139645,
0.133732,
0.195091
] | 7.60425 | 2.09483 | 1.75454 | 46 | 6 | 14 | 1.4348 | 54.82 | 692.7907 | 26.225 | 0.3167 | -0.2622 | 0.0545 | 0.117241 | -270.401061 | -270.39373 | -270.392786 | -2.100438 | -270.431817 | -5.545623 | -270.097461 | -270.090062 | -270.089117 | -270.128259 | -2.107211 | -6.1057 | -6.0348 | -4.4729 | -6.784 | -4.1858 |
CC(O)CC#N | C[C@@H](O)CC#N | InChI=1S/C4H7NO/c1-4(6)2-3-5/h4,6H,2H2,1H3 | InChI=1S/C4H7NO/c1-4(6)2-3-5/h4,6H,2H2,1H3/t4-/m1/s1
| 13
H7 C4 N1 O1
C -0.012662 1.540924 -0.028931
C 0.024695 0.013728 0.030187
O 0.679255 -0.453077 1.198936
C -1.394726 -0.576142 0.086494
C -1.404919 -2.034449 -0.003891
N -1.419268 -3.185686 -0.097801
H 1.005074 1.944585 -0.039590
H -0.519994 1.893361 -0.932882
H -0.528905 1.945551 0.847247
H 0.521868 -0.374747 -0.87169... | [
-0.40389,
0.131538,
-0.42157000000000006,
-0.326582,
0.270794,
-0.3078,
0.11664000000000001,
0.12114499999999999,
0.130851,
0.090892,
0.29040299999999997,
0.15895499999999999,
0.148624
] | 8.13877 | 2.09686 | 1.78822 | 46 | 6 | 13 | 4.9064 | 50.45 | 674.7315 | 24.229 | 0.3214 | -0.2866 | 0.0348 | 0.106844 | -286.508374 | -286.501342 | -286.500397 | -1.970935 | -286.539045 | -30.628779 | -286.200198 | -286.193091 | -286.192147 | -286.230942 | -1.97342 | -9.5653 | -9.5513 | -8.3963 | -10.2478 | -8.0968 |
CN(C)CC#N | CN(C)CC#N | InChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3 | InChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3
| 14
H8 C4 N2
C -0.028998 1.458401 0.014774
N 0.011484 0.003705 0.026986
C 0.807460 -0.511039 1.134046
C -1.333509 -0.551229 0.005511
C -1.332039 -2.001334 -0.224879
N -1.345046 -3.143671 -0.394842
H 0.991936 1.846814 -0.034095
H -0.569026 1.810477 -0.869767
H -0.514998 1.889838 0.910752
H 0.400661 -0.230323 2.124144
H 0... | [
-0.317524,
-0.053175,
-0.33080299999999996,
-0.27147899999999997,
0.27575299999999997,
-0.30738699999999997,
0.13011499999999998,
0.124347,
0.098206,
0.096966,
0.14874,
0.128166,
0.125631,
0.152445
] | 8.08563 | 2.19066 | 1.84258 | 46 | 6 | 14 | 4.0824 | 54.43 | 671.7683 | 24.109 | 0.2588 | -0.2371 | 0.0217 | 0.119064 | -266.609146 | -266.602164 | -266.60122 | -2.052152 | -266.639636 | 28.981847 | -266.303574 | -266.296522 | -266.295578 | -266.334137 | -2.04436 | -6.9107 | -6.9067 | -5.3587 | -6.7325 | -5.5648 |
CC(C)CC=O | CC(C)CC=O | InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3 | InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
| 16
H10 C5 O1
C -0.030150 1.540363 -0.041670
C 0.021789 0.011735 0.068586
C 0.851834 -0.431596 1.281306
C -1.402641 -0.581904 0.119399
C -1.409051 -2.086238 -0.020084
O -1.929419 -2.857136 0.744537
H 0.978162 1.963200 -0.097289
H -0.579499 1.859479 -0.933468
H -0.526639 1.979262 0.831508
H 0.508715 -0.375448 -0.838487
H... | [
-0.38756799999999997,
0.029939,
-0.382691,
-0.260982,
0.159459,
-0.241503,
0.115268,
0.11240599999999999,
0.11819099999999999,
0.079105,
0.120436,
0.124411,
0.115302,
0.11674599999999999,
0.113942,
0.067538
] | 7.05919 | 1.96028 | 1.67683 | 48 | 6 | 16 | 2.7416 | 57.47 | 750.1795 | 26.267 | 0.2284 | -0.2481 | -0.0197 | 0.140549 | -271.653205 | -271.645574 | -271.644629 | -2.352036 | -271.685015 | -56.080597 | -271.343818 | -271.336122 | -271.335178 | -271.375672 | -2.34938 | -5.7401 | -5.2399 | -4.6428 | -5.0273 | -1.8632 |
CC(C)NC=O | CC(C)NC=O | InChI=1S/C4H9NO/c1-4(2)5-3-6/h3-4H,1-2H3,(H,5,6) | InChI=1S/C4H9NO/c1-4(2)5-3-6/h3-4H,1-2H3,(H,5,6)
| 15
H9 C4 N1 O1
C -0.031971 1.393798 -0.177766
C 0.062554 -0.095104 0.173744
C 0.804669 -0.331498 1.493878
N -1.267197 -0.701242 0.213589
C -1.668058 -1.700762 -0.615612
O -0.991105 -2.213815 -1.482164
H 0.965970 1.837498 -0.248283
H -0.540976 1.536339 -1.134763
H -0.586852 1.945856 0.590593
H 0.581180 -0.623188 -0.6308... | [
-0.38193099999999996,
0.054526,
-0.3819,
-0.274215,
0.154919,
-0.325451,
0.121247,
0.128552,
0.107648,
0.128361,
0.128579,
0.12123099999999999,
0.107641,
0.24074099999999998,
0.070052
] | 6.05601 | 2.21302 | 1.97997 | 48 | 6 | 15 | 3.6603 | 54.8 | 684.3066 | 25.451 | 0.2832 | -0.2484 | 0.0348 | 0.130467 | -287.72789 | -287.72048 | -287.719536 | -2.189905 | -287.760264 | -58.999508 | -287.411298 | -287.403825 | -287.402881 | -287.443506 | -2.180332 | -7.2609 | -6.9647 | -6.1482 | -7.5997 | -5.4197 |
CC(C)OC=O | CC(C)OC=O | InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3 | InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3
| 14
H8 C4 O2
C -0.000764 1.678008 0.068076
C -0.054775 0.157917 -0.029657
C 0.613982 -0.548984 1.143451
O -1.444284 -0.239060 -0.057245
C -1.910199 -0.887460 -1.136690
O -3.044082 -1.249916 -1.239425
H 1.038202 2.019947 0.095159
H -0.495344 2.141088 -0.790083
H -0.501792 2.019207 0.978775
H 0.414047 -0.166416 -0.969294
... | [
-0.37978799999999996,
0.122098,
-0.37979199999999996,
-0.184779,
0.169211,
-0.27960799999999997,
0.122304,
0.127461,
0.135978,
0.087841,
0.135969,
0.12748199999999998,
0.12230099999999999,
0.073322
] | 7.4514 | 2.03598 | 1.73685 | 48 | 6 | 14 | 4.1216 | 51.48 | 712.2912 | 24.383 | 0.2863 | -0.2748 | 0.0115 | 0.117552 | -307.60208 | -307.594822 | -307.593878 | -2.08365 | -307.634011 | -97.973245 | -307.274866 | -307.267513 | -307.266569 | -307.30716 | -2.076336 | -6.508 | -6.0622 | -5.6763 | -5.7119 | -3.7208 |
CC(O)CC=O | C[C@@H](O)CC=O | InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3 | InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3/t4-/m1/s1
| 14
H8 C4 O2
C -0.083507 1.561664 0.050056
C -0.062259 0.034601 0.023306
O 0.203186 -0.465614 -1.284172
C 0.930275 -0.548008 1.048960
C 0.888387 -2.060832 1.106729
O 0.863276 -2.700383 2.127791
H 0.913181 1.967166 -0.166049
H -0.780039 1.941012 -0.702475
H -0.389528 1.937940 1.031034
H -1.067249 -0.338501 0.255662
H 1.0... | [
-0.402072,
0.12603899999999998,
-0.42599699999999996,
-0.282865,
0.155396,
-0.24307499999999999,
0.109605,
0.130292,
0.125222,
0.104367,
0.27911,
0.109661,
0.121137,
0.093181
] | 7.6927 | 1.90998 | 1.63513 | 48 | 6 | 14 | 3.3205 | 50.52 | 730.3237 | 25.112 | 0.2232 | -0.2437 | -0.0204 | 0.11705 | -307.577822 | -307.570462 | -307.569518 | -2.059392 | -307.609331 | -87.660135 | -307.258496 | -307.251074 | -307.25013 | -307.290042 | -2.059966 | -7.855 | -7.424 | -7.1294 | -8.5564 | -7.0328 |
CN(C)CC=O | CN(C)CC=O | InChI=1S/C4H9NO/c1-5(2)3-4-6/h4H,3H2,1-2H3 | InChI=1S/C4H9NO/c1-5(2)3-4-6/h4H,3H2,1-2H3
| 15
H9 C4 N1 O1
C -0.128030 1.493513 0.115249
N 0.022142 0.046734 0.039665
C 0.763359 -0.477333 1.176365
C -1.252291 -0.618928 -0.155811
C -1.786394 -0.395912 -1.562587
O -2.952593 -0.378790 -1.855719
H 0.858079 1.965051 0.161668
H -0.638493 1.868069 -0.777874
H -0.708966 1.821623 0.998087
H 0.256066 -0.310269 2.145251
... | [
-0.322362,
-0.060443,
-0.31304699999999996,
-0.22413799999999998,
0.151668,
-0.23796399999999998,
0.12380000000000001,
0.126932,
0.099636,
0.09702899999999999,
0.120111,
0.12186799999999999,
0.126609,
0.104557,
0.085743
] | 8.00355 | 1.98325 | 1.71486 | 48 | 6 | 15 | 2.7328 | 54.59 | 722.1956 | 25.118 | 0.2016 | -0.2267 | -0.0252 | 0.129063 | -287.681216 | -287.673848 | -287.672904 | -2.143231 | -287.712476 | -30.068205 | -287.365147 | -287.357721 | -287.356777 | -287.396448 | -2.134181 | -6.0374 | -5.6127 | -4.9697 | -5.5715 | -4.4936 |
CC(=O)CCO | CC(=O)CCO | InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3 | InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3
| 14
H8 C4 O2
C -0.074275 1.490494 0.010989
C 0.064765 -0.021153 0.001437
O 1.147555 -0.563932 -0.012063
C -1.229387 -0.817146 0.009248
C -1.012849 -2.322688 -0.000531
O -2.296950 -2.931539 0.008065
H 0.912989 1.953376 0.003412
H -0.647340 1.826099 -0.860662
H -0.629280 1.816518 0.897836
H -1.821335 -0.529521 0.888335
H ... | [
-0.472025,
0.37572099999999997,
-0.294732,
-0.280596,
-0.071134,
-0.426326,
0.142463,
0.13902899999999999,
0.139047,
0.12871000000000002,
0.12875499999999998,
0.10191599999999999,
0.10188599999999999,
0.287286
] | 8.72739 | 1.81809 | 1.54762 | 48 | 6 | 14 | 1.2601 | 50.08 | 760.732 | 25.274 | 0.2348 | -0.2458 | -0.0111 | 0.117054 | -307.586014 | -307.578343 | -307.577399 | -2.067584 | -307.618405 | -92.040148 | -307.265794 | -307.258058 | -307.257114 | -307.298269 | -2.067264 | -7.759 | -7.3468 | -6.9517 | -8.922 | -7.3344 |
CCCC(C)=O | CCCC(=O)C | InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3 | InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
| 16
H10 C5 O1
C -0.102339 1.559540 0.059466
C 0.053645 0.040197 -0.037701
C 0.681367 -0.571182 1.214452
C 0.850619 -2.084299 1.149416
C 1.470912 -2.743945 2.370320
O 0.511427 -2.726961 0.182096
H 0.866062 2.053144 0.200352
H -0.553534 1.968938 -0.849527
H -0.741303 1.843147 0.903615
H -0.920073 -0.429660 -0.212557
H 0.6... | [
-0.387397,
-0.155048,
-0.278396,
0.37599499999999997,
-0.472809,
-0.289837,
0.111839,
0.115699,
0.111839,
0.11175299999999999,
0.111756,
0.115273,
0.115271,
0.136242,
0.136242,
0.14158
] | 8.36053 | 1.7817 | 1.52355 | 48 | 6 | 16 | 2.5426 | 57.31 | 817.4605 | 26.57 | 0.2345 | -0.2415 | -0.0071 | 0.140374 | -271.666055 | -271.658117 | -271.657173 | -2.364886 | -271.699054 | -61.52361 | -271.352806 | -271.344799 | -271.343855 | -271.385881 | -2.358368 | -6.1072 | -5.6881 | -4.8667 | -5.9669 | -2.7309 |
CCCC(N)=O | CCCC(=O)N | InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6) | InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)
| 15
H9 C4 N1 O1
C -0.017892 1.562576 0.024389
C -0.014197 0.033710 0.079941
C -1.412207 -0.568962 -0.075405
C -1.387178 -2.094335 -0.163047
N -2.550368 -2.708944 0.210459
O -0.416813 -2.722128 -0.539871
H 0.993825 1.963498 0.139039
H -0.412317 1.925271 -0.931779
H -0.636922 1.993144 0.819944
H 0.625870 -0.380070 -0.7045... | [
-0.387132,
-0.149245,
-0.291844,
0.40491099999999997,
-0.521937,
-0.35726399999999997,
0.11543199999999999,
0.11237799999999999,
0.109786,
0.125611,
0.10381699999999999,
0.09923399999999999,
0.123099,
0.25493000000000005,
0.258224
] | 8.69227 | 1.82351 | 1.56698 | 48 | 6 | 15 | 3.4104 | 53.75 | 778.0458 | 26.19 | 0.2789 | -0.243 | 0.0359 | 0.130316 | -287.736841 | -287.729087 | -287.728143 | -2.198856 | -287.769373 | -65.098268 | -287.421367 | -287.413544 | -287.412599 | -287.453972 | -2.190401 | -8.1963 | -7.9328 | -7.1631 | -9.0484 | -7.2453 |
CCNC(C)=O | CCNC(=O)C | InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6) | InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)
| 15
H9 C4 N1 O1
C -0.059280 1.345430 0.307335
C 0.002825 0.018069 -0.452195
N -1.284209 -0.653806 -0.531306
C -1.585071 -1.762997 0.208962
C -3.007295 -2.280400 0.046680
O -0.783081 -2.303562 0.949474
H 0.928471 1.816573 0.335023
H -0.751223 2.048022 -0.170452
H -0.393114 1.185075 1.336480
H 0.386235 0.179450 -1.467137
... | [
-0.371498,
-0.14205099999999998,
-0.306767,
0.408161,
-0.48075799999999996,
-0.37310699999999997,
0.119391,
0.108433,
0.133436,
0.103043,
0.150919,
0.23952199999999998,
0.10838,
0.152465,
0.15043299999999998
] | 7.47672 | 2.0437 | 1.81354 | 48 | 6 | 15 | 3.4941 | 54.72 | 725.3315 | 25.795 | 0.2783 | -0.2402 | 0.0381 | 0.130219 | -287.734664 | -287.726871 | -287.725927 | -2.196679 | -287.767999 | -61.679599 | -287.415964 | -287.4081 | -287.407155 | -287.44951 | -2.184998 | -7.6681 | -7.4134 | -6.4946 | -8.4879 | -6.6528 |
CCNC(N)=O | CCNC(=O)N | InChI=1S/C3H8N2O/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6) | InChI=1S/C3H8N2O/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6)
| 14
H8 C3 N2 O1
C -0.195660 1.476099 0.121090
C 0.273826 0.044365 -0.131324
N 0.952230 -0.519467 1.025520
C 0.713366 -1.812885 1.432418
N 1.577131 -2.250802 2.435632
O -0.152177 -2.525720 0.959382
H 0.646387 2.140003 0.348466
H -0.700002 1.874138 -0.764958
H -0.892265 1.514099 0.963586
H -0.569967 -0.617758 -0.334462
H ... | [
-0.374469,
-0.128493,
-0.33499799999999996,
0.447829,
-0.5636249999999999,
-0.38850199999999996,
0.107773,
0.119084,
0.125895,
0.151366,
0.100615,
0.234978,
0.24373099999999998,
0.258816
] | 8.47929 | 1.99776 | 1.7207 | 48 | 6 | 14 | 3.5648 | 50.96 | 719.1944 | 25.169 | 0.3025 | -0.2427 | 0.0598 | 0.120088 | -303.795699 | -303.788437 | -303.787493 | -2.020898 | -303.827496 | -59.725274 | -303.475358 | -303.46803 | -303.467086 | -303.507139 | -2.007864 | -10.0893 | -9.8689 | -9.2478 | -10.7146 | -9.4818 |
CCOC(C)=O | CCOC(=O)C | InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 | InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
| 14
H8 C4 O2
C 0.173416 1.489398 -0.001188
C -0.043791 -0.010673 0.051203
O 0.744341 -0.527824 1.141610
C 0.671867 -1.860924 1.337731
C 1.538053 -2.276315 2.503352
O 0.000916 -2.600219 0.662682
H 1.228058 1.726028 -0.168120
H -0.410422 1.920893 -0.819691
H -0.141010 1.962781 0.933250
H -1.094413 -0.267589 0.219601
H 0.2... | [
-0.39100599999999996,
-0.037668,
-0.238762,
0.428925,
-0.477319,
-0.35102099999999997,
0.128932,
0.12279899999999999,
0.128929,
0.12114499999999999,
0.121152,
0.147195,
0.148344,
0.14835399999999999
] | 8.4155 | 2.08732 | 1.72634 | 48 | 6 | 14 | 1.9371 | 50.66 | 719.0142 | 24.457 | 0.285 | -0.2654 | 0.0196 | 0.117704 | -307.614861 | -307.607387 | -307.606443 | -2.096431 | -307.647075 | -105.301296 | -307.286735 | -307.279194 | -307.27825 | -307.319084 | -2.088205 | -5.2278 | -4.7025 | -4.2609 | -4.7185 | -2.4512 |
CCOC(N)=O | CCOC(=O)N | InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5) | InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)
| 13
H7 C3 N1 O2
C -0.107836 1.495190 0.010010
C -0.013430 -0.018696 0.001427
O -1.354380 -0.536445 0.042310
C -1.447564 -1.888239 0.043767
N -2.760173 -2.263434 0.140448
O -0.506601 -2.645613 -0.001326
H 0.895760 1.929639 -0.020456
H -0.666353 1.857240 -0.857978
H -0.610031 1.850298 0.914400
H 0.487326 -0.391062 -0.8978... | [
-0.391422,
-0.030305,
-0.259115,
0.49387299999999995,
-0.562113,
-0.39866199999999996,
0.122248,
0.126349,
0.12828799999999999,
0.119794,
0.12129899999999999,
0.262528,
0.267238
] | 8.98436 | 2.12697 | 1.75865 | 48 | 6 | 13 | 2.4228 | 46.82 | 686.248 | 24.01 | 0.3235 | -0.2644 | 0.0591 | 0.107556 | -323.6788 | -323.671741 | -323.670797 | -1.923554 | -323.710041 | -104.933941 | -323.348778 | -323.341654 | -323.34071 | -323.380082 | -1.91372 | -6.7201 | -6.3196 | -5.9668 | -6.9067 | -6.0498 |
COCC(C)=O | COCC(=O)C | InChI=1S/C4H8O2/c1-4(5)3-6-2/h3H2,1-2H3 | InChI=1S/C4H8O2/c1-4(5)3-6-2/h3H2,1-2H3
| 14
H8 C4 O2
C -0.017470 1.395641 0.052679
O -0.043429 -0.011562 0.002419
C 0.642495 -0.604144 1.060670
C 0.595325 -2.126622 0.946010
C 1.234306 -2.872662 2.106095
O 0.086724 -2.687695 0.009547
H 1.010782 1.788405 0.004970
H -0.575748 1.759859 -0.812527
H -0.489453 1.782270 0.970095
H 1.705855 -0.297297 1.085890
H 0.222... | [
-0.22594399999999998,
-0.20807199999999998,
-0.14971199999999998,
0.360029,
-0.483087,
-0.268196,
0.10464599999999999,
0.134908,
0.10431000000000001,
0.103951,
0.10136099999999999,
0.14383,
0.14779899999999999,
0.134177
] | 8.89923 | 1.94768 | 1.64777 | 48 | 6 | 14 | 3.6117 | 51.17 | 743.2534 | 24.783 | 0.2347 | -0.2449 | -0.0102 | 0.116412 | -307.571921 | -307.564235 | -307.563291 | -2.053491 | -307.604498 | -78.42885 | -307.244101 | -307.23637 | -307.235426 | -307.276571 | -2.045571 | -7.2857 | -6.9185 | -6.4307 | -7.6863 | -6.1431 |
COCC(N)=O | COCC(=O)N | InChI=1S/C3H7NO2/c1-6-2-3(4)5/h2H2,1H3,(H2,4,5) | InChI=1S/C3H7NO2/c1-6-2-3(4)5/h2H2,1H3,(H2,4,5)
| 13
H7 C3 N1 O2
C -0.055588 1.385796 0.073882
O -0.012667 -0.020100 0.130191
C -1.260204 -0.607273 -0.082161
C -1.098138 -2.131871 -0.125717
N -2.274826 -2.806884 0.068211
O -0.050921 -2.683872 -0.371405
H 0.961972 1.746240 0.239624
H -0.406736 1.744547 -0.906849
H -0.714223 1.809385 0.849325
H -1.981465 -0.321398 0.705... | [
-0.22456399999999999,
-0.204869,
-0.15179299999999998,
0.372536,
-0.524009,
-0.32706199999999996,
0.134812,
0.105501,
0.101923,
0.08634000000000001,
0.11271199999999999,
0.255888,
0.262587
] | 9.29932 | 1.99725 | 1.69178 | 48 | 6 | 13 | 4.2922 | 47.53 | 706.1403 | 24.375 | 0.2738 | -0.2464 | 0.0274 | 0.10636 | -323.641347 | -323.63393 | -323.632986 | -1.886101 | -323.673408 | -81.094247 | -323.311144 | -323.303665 | -323.302721 | -323.343273 | -1.876086 | -9.5133 | -9.3013 | -8.8743 | -10.8739 | -10.7364 |
NC(=O)CCO | NC(=O)CCO | InChI=1S/C3H7NO2/c4-3(6)1-2-5/h5H,1-2H2,(H2,4,6) | InChI=1S/C3H7NO2/c4-3(6)1-2-5/h5H,1-2H2,(H2,4,6)
| 13
H7 C3 N1 O2
N -0.081457 1.322647 -0.072855
C 0.063841 -0.031692 0.032943
O 1.155382 -0.563442 0.110652
C -1.244745 -0.813041 0.035933
C -1.014035 -2.316091 -0.021204
O -2.292283 -2.935833 0.014673
H 0.743375 1.895521 -0.002706
H -0.982030 1.767821 -0.053738
H -1.810819 -0.567758 0.943513
H -1.870257 -0.501106 -0.808... | [
-0.523169,
0.408489,
-0.358863,
-0.297885,
-0.068037,
-0.42786599999999997,
0.25975000000000004,
0.257832,
0.129463,
0.124357,
0.10162099999999999,
0.10742099999999999,
0.286887
] | 9.17009 | 1.86544 | 1.58189 | 48 | 6 | 13 | 2.1536 | 46.39 | 722.9054 | 25.021 | 0.2798 | -0.2471 | 0.0327 | 0.106736 | -323.657279 | -323.649644 | -323.6487 | -1.902033 | -323.69021 | -95.836316 | -323.334855 | -323.327157 | -323.326213 | -323.367856 | -1.899797 | -9.7721 | -9.5049 | -9.1645 | -11.9387 | -11.7306 |
[NH3+]CCC([O-])=O | [NH3]CCC(=O)[O] | InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) | InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2H2,4H3
| 13
H7 C3 N1 O2
N -0.115459 0.959461 -0.041831
H -0.325701 -0.035980 0.058751
H 0.889869 1.042838 -0.203736
H -0.615211 1.317612 -0.861738
C -0.513059 1.675497 1.284742
C 0.163303 1.075910 2.475481
C -0.829484 1.311776 3.767755
O -2.029319 1.341718 3.437503
O -0.229500 1.387702 4.833919
H -0.283736 2.729362 1.114567
H -... | [
-0.416518,
0.324403,
0.319127,
0.313023,
-0.179898,
-0.36214799999999997,
0.37890599999999997,
-0.46471199999999996,
-0.435135,
0.144173,
0.18265,
0.091372,
0.10475699999999999
] | 8.91475 | 1.86414 | 1.62849 | 48 | 6 | 13 | 14.8809 | 54.51 | 714.9069 | 23.572 | 0.1338 | -0.167 | -0.0333 | 0.107753 | -323.582949 | -323.575941 | -323.574996 | -1.827703 | -323.614532 | -50.889101 | -323.262601 | -323.25553 | -323.254586 | -323.294245 | -1.827543 | -41.4624 | -42.45 | -41.7871 | -48.5476 | -50.528 |
CC(C)CCO | CC(C)CCO | InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 | InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
| 18
H12 C5 O1
C -0.057883 1.524564 -0.005411
C 0.006756 -0.008113 0.044359
C 0.840058 -0.472277 1.248766
C -1.412347 -0.601098 0.042397
C -1.474907 -2.117181 -0.099980
O -2.844170 -2.481286 -0.214700
H 0.944706 1.963005 -0.047651
H -0.615106 1.872257 -0.881529
H -0.557197 1.923817 0.885553
H 0.514947 -0.350735 -0.869282... | [
-0.38573599999999997,
0.038624,
-0.381001,
-0.149929,
-0.08247,
-0.42176199999999997,
0.107347,
0.11051000000000001,
0.11225099999999999,
0.069801,
0.109472,
0.11234799999999999,
0.111483,
0.09823000000000001,
0.100981,
0.080733,
0.085354,
0.283765
] | 6.8197 | 1.72205 | 1.47522 | 50 | 6 | 18 | 1.3839 | 60.25 | 850.8528 | 28.734 | 0.342 | -0.2613 | 0.0807 | 0.164714 | -272.837559 | -272.829406 | -272.828462 | -2.535844 | -272.869568 | -71.875418 | -272.535065 | -272.526809 | -272.525865 | -272.567222 | -2.536439 | -5.0155 | -4.6879 | -3.499 | -6.2152 | -2.8492 |
CC(O)CCO | C[C@@H](O)CCO | InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3 | InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1
| 16
H10 C4 O2
C -0.022685 1.543384 0.047216
C -0.012331 0.014803 0.031123
O 0.731134 -0.507040 1.133907
C -1.425675 -0.574815 -0.023832
C -1.436451 -2.095546 -0.105619
O -2.792376 -2.520799 -0.121466
H 0.998714 1.928635 0.107791
H -0.496045 1.947572 -0.853343
H -0.582663 1.918019 0.913442
H 0.548086 -0.325894 -0.849327
... | [
-0.39990699999999996,
0.133801,
-0.429938,
-0.176654,
-0.072986,
-0.424818,
0.12303499999999999,
0.117145,
0.106651,
0.087908,
0.27560799999999996,
0.092635,
0.10393799999999999,
0.08154299999999999,
0.097493,
0.284547
] | 7.4215 | 1.74761 | 1.51679 | 50 | 6 | 16 | 0.18 | 53.18 | 802.5075 | 27.553 | 0.3302 | -0.2583 | 0.0719 | 0.141169 | -308.764658 | -308.756772 | -308.755828 | -2.245682 | -308.796363 | -105.095892 | -308.452348 | -308.444376 | -308.443431 | -308.484157 | -2.24963 | -7.0673 | -6.7901 | -5.9301 | -9.7626 | -8.0026 |
CCCC(C)C | CCCC(C)C | InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3 | InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3
| 20
H14 C6
C -0.017352 1.604163 0.077684
C 0.013745 0.076051 -0.021892
C -1.387127 -0.547051 -0.031981
C -1.424780 -2.086225 -0.039396
C -2.861432 -2.589602 0.157058
C -0.816572 -2.684310 -1.316337
H 0.992626 2.026206 0.083608
H -0.556995 2.044946 -0.768113
H -0.520487 1.931570 0.994534
H 0.560044 -0.213708 -0.927357
H ... | [
-0.37804299999999996,
-0.17290799999999998,
-0.143121,
0.045082,
-0.387628,
-0.379805,
0.10913099999999999,
0.112651,
0.11217,
0.097463,
0.091851,
0.085366,
0.08607000000000001,
0.06806000000000001,
0.109833,
0.106849,
0.107458,
0.112758,
0.10789599999999999,
0.1088659999999999... | 6.59674 | 1.69478 | 1.45846 | 50 | 6 | 20 | 0.0898 | 67.45 | 906.7075 | 29.991 | 0.3901 | -0.3042 | 0.0859 | 0.188151 | -236.917664 | -236.909314 | -236.90837 | -2.83321 | -236.949789 | -41.565331 | -236.622349 | -236.613877 | -236.612933 | -236.65466 | -2.827815 | -2.8194 | -2.4444 | -0.8455 | -2.465 | 2.6773 |
CCCC(C)O | CCC[C@@H](C)O | InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3 | InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m1/s1
| 18
H12 C5 O1
C 0.021863 1.568577 -0.009148
C 0.001209 0.038147 -0.003358
C -1.414070 -0.545593 0.045606
C -1.448576 -2.077954 -0.021973
C -2.866222 -2.636563 0.105930
O -0.810888 -2.565150 -1.203203
H 1.046008 1.953618 -0.040162
H -0.509672 1.969565 -0.879788
H -0.460077 1.977820 0.886132
H 0.509252 -0.350680 -0.892188... | [
-0.382094,
-0.159141,
-0.170542,
0.138447,
-0.401396,
-0.428268,
0.11140299999999999,
0.11029299999999999,
0.110659,
0.10865699999999999,
0.092239,
0.090719,
0.078362,
0.086064,
0.103958,
0.122402,
0.11438699999999999,
0.273852
] | 7.1604 | 1.71893 | 1.49915 | 50 | 6 | 18 | 1.3758 | 60.39 | 858.1408 | 28.823 | 0.3352 | -0.2613 | 0.0739 | 0.164563 | -272.84456 | -272.836468 | -272.835524 | -2.542845 | -272.876391 | -74.563667 | -272.539281 | -272.531089 | -272.530145 | -272.571232 | -2.540655 | -5.1322 | -4.8272 | -3.556 | -6.3526 | -2.866 |
CCOC(C)C | CCOC(C)C | InChI=1S/C5H12O/c1-4-6-5(2)3/h5H,4H2,1-3H3 | InChI=1S/C5H12O/c1-4-6-5(2)3/h5H,4H2,1-3H3
| 18
H12 C5 O1
C 0.070160 1.507379 0.007479
C -0.111404 0.001472 -0.098316
O 0.717367 -0.471994 -1.139523
C 0.771347 -1.886329 -1.282727
C -0.500714 -2.448541 -1.926392
C 2.012834 -2.186617 -2.116297
H 1.113863 1.753773 0.222288
H -0.208454 1.993068 -0.932139
H -0.556884 1.913214 0.807188
H 0.159842 -0.486905 0.853537
H ... | [
-0.38040799999999997,
-0.03492,
-0.254759,
0.163745,
-0.39144399999999996,
-0.385652,
0.12386000000000001,
0.125229,
0.111093,
0.08115399999999999,
0.085502,
0.059713999999999996,
0.11230699999999999,
0.114622,
0.12039799999999999,
0.118658,
0.10941000000000001,
0.12149000000000001... | 6.73269 | 1.92812 | 1.63086 | 50 | 6 | 18 | 0.9735 | 61.19 | 814.3456 | 28.558 | 0.3333 | -0.2458 | 0.0875 | 0.163926 | -272.839582 | -272.831387 | -272.830442 | -2.537867 | -272.871875 | -67.857478 | -272.52869 | -272.520406 | -272.519462 | -272.561111 | -2.530064 | -3.4928 | -3.1427 | -1.7628 | -3.8015 | -0.068 |
COCC(C)C | COCC(C)C | InChI=1S/C5H12O/c1-5(2)4-6-3/h5H,4H2,1-3H3 | InChI=1S/C5H12O/c1-5(2)4-6-3/h5H,4H2,1-3H3
| 18
H12 C5 O1
C -0.013181 1.389585 -0.004983
O 0.008536 -0.015686 -0.019225
C -1.281644 -0.588214 0.014410
C -1.159716 -2.110858 -0.028744
C -2.538324 -2.758988 0.146096
C -0.473774 -2.576467 -1.318875
H 1.023261 1.735577 -0.031256
H -0.546992 1.800856 -0.877009
H -0.495207 1.783017 0.904716
H -1.812299 -0.273461 0.9300... | [
-0.226593,
-0.232919,
-0.035332999999999996,
0.023034,
-0.392534,
-0.379359,
0.12469899999999999,
0.10157000000000001,
0.101076,
0.078334,
0.077587,
0.082104,
0.11246099999999999,
0.114199,
0.110396,
0.105128,
0.130245,
0.105907
] | 6.99745 | 1.88283 | 1.60043 | 50 | 6 | 18 | 0.9451 | 61.01 | 817.8428 | 28.268 | 0.3384 | -0.2508 | 0.0876 | 0.16427 | -272.83269 | -272.824541 | -272.823597 | -2.530975 | -272.864643 | -63.80628 | -272.522164 | -272.513952 | -272.513007 | -272.554157 | -2.523538 | -2.9014 | -2.5283 | -1.2019 | -3.0659 | 0.5816 |
COCC(C)O | COC[C@@H](C)O | InChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3 | InChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3/t4-/m1/s1
| 16
H10 C4 O2
C -0.185004 1.335248 -0.045826
O -0.064572 -0.067320 -0.023374
C 0.697243 -0.586547 -1.098406
C 0.623589 -2.111053 -1.005918
C 1.324259 -2.656939 0.241650
O -0.734154 -2.525224 -1.065709
H 0.796121 1.827810 0.036060
H -0.670379 1.687253 -0.969243
H -0.798343 1.626160 0.810523
H 0.271881 -0.253386 -2.058340... | [
-0.226124,
-0.246383,
-0.074919,
0.13402,
-0.39150799999999997,
-0.439826,
0.10822799999999999,
0.10905799999999999,
0.129022,
0.093041,
0.08637299999999999,
0.082565,
0.124817,
0.121517,
0.10550799999999999,
0.28461000000000003
] | 6.31223 | 2.13733 | 1.91565 | 50 | 6 | 16 | 2.2037 | 53.61 | 711.2834 | 26.669 | 0.3359 | -0.2581 | 0.0777 | 0.141325 | -308.759135 | -308.751467 | -308.750523 | -2.240159 | -308.790567 | -97.013576 | -308.439251 | -308.431499 | -308.430555 | -308.470781 | -2.236533 | -4.3741 | -3.9818 | -3.1298 | -5.4141 | -3.3478 |
CC(=O)C(C)=O | CC(=O)C(=O)C | InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 | InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
| 12
H6 C4 O2
C 0.219355 1.498566 -0.000958
C 0.255861 -0.008606 0.035607
O 0.305188 -0.666098 1.049127
C 0.226755 -0.724542 -1.338844
C 0.263133 -2.231717 -1.302270
O 0.177640 -0.067044 -2.352370
H 1.065833 1.879918 -0.580890
H -0.681221 1.838955 -0.521912
H 0.244355 1.892940 1.014937
H -0.583913 -2.612938 -0.723064
H 0... | [
-0.47417000000000004,
0.290481,
-0.27048099999999997,
0.290481,
-0.47416899999999995,
-0.27048099999999997,
0.156631,
0.15661899999999998,
0.140919,
0.15662099999999998,
0.140919,
0.15663000000000002
] | 5.28135 | 3.3693 | 2.10993 | 46 | 6 | 12 | 0.0005 | 47.03 | 581.337 | 23.569 | 0.1582 | -0.2408 | -0.0826 | 0.092927 | -306.406578 | -306.399338 | -306.398393 | -1.888694 | -306.43831 | -78.104008 | -306.07761 | -306.07033 | -306.069386 | -306.109302 | -1.883268 | -6.5544 | -5.9371 | -6.0447 | -5.2016 | -3.4906 |
CC(=O)C(N)=O | CC(=O)C(=O)N | InChI=1S/C3H5NO2/c1-2(5)3(4)6/h1H3,(H2,4,6) | InChI=1S/C3H5NO2/c1-2(5)3(4)6/h1H3,(H2,4,6)
| 11
H5 C3 N1 O2
C 0.011768 1.478920 0.002261
C -0.009429 -0.024629 0.023616
O -0.100976 -0.696148 1.026511
C 0.096276 -0.710523 -1.361308
N 0.070548 -2.057532 -1.265643
O 0.189751 -0.063893 -2.387269
H 0.932455 1.828616 -0.475467
H -0.807832 1.851229 -0.620445
H -0.067629 1.867934 1.017290
H -0.009641 -2.476937 -0.35342... | [
-0.47145899999999996,
0.31186,
-0.299122,
0.30908399999999997,
-0.514072,
-0.347051,
0.161607,
0.161608,
0.13905,
0.27905599999999997,
0.269439
] | 5.43774 | 3.54714 | 2.17517 | 46 | 6 | 11 | 1.1652 | 43.45 | 547.5835 | 22.796 | 0.1784 | -0.2416 | -0.0632 | 0.083247 | -322.482659 | -322.475927 | -322.474982 | -1.727959 | -322.513285 | -84.318596 | -322.150081 | -322.143281 | -322.142337 | -322.18077 | -1.719211 | -7.6746 | -7.1634 | -7.348 | -7.2026 | -6.8552 |
NC(=[NH2+])C([O-])=O | NC(=[NH2])C(=O)[O] | InChI=1S/C2H4N2O2/c3-1(4)2(5)6/h(H3,3,4)(H,5,6) | InChI=1S/C2H4N2O2/c3-1(4)2(5)6/h3-4H2
| 10
H4 C2 N2 O2
N -0.005601 1.364319 0.007969
C 0.109686 0.060199 0.000838
N 1.201264 -0.662505 -0.013859
H 0.977102 -1.659827 -0.016271
H 2.148184 -0.319255 -0.021928
C -1.254927 -0.752490 0.011487
O -2.236385 -0.001550 0.025164
O -1.062307 -1.973248 0.003952
H 0.747326 2.033367 0.003770
H -0.989158 1.642455 0.019456 | [
-0.48030199999999995,
0.32146399999999997,
-0.480298,
0.29861499999999996,
0.27381099999999997,
0.406487,
-0.45608899999999997,
-0.456111,
0.27381,
0.29861299999999996
] | 5.47512 | 3.91202 | 2.28171 | 46 | 6 | 10 | 8.5052 | 41.06 | 506.6426 | 20.891 | 0.1973 | -0.2349 | -0.0376 | 0.073524 | -338.530072 | -338.524237 | -338.523292 | -1.538556 | -338.559249 | -72.612155 | -338.193565 | -338.187673 | -338.186729 | -338.222781 | -1.526167 | -18.9979 | -19.0546 | -19.1289 | -20.9405 | -22.1759 |
NC(=O)C(N)=O | NC(=O)C(=O)N | InChI=1S/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6) | InChI=1S/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)
| 10
H4 C2 N2 O2
N -0.044562 1.290248 0.008861
C 0.057348 -0.051349 0.000692
O 1.086487 -0.704232 -0.012591
C -1.337154 -0.721577 0.009972
N -1.235235 -2.063180 0.002811
O -2.366290 -0.068695 0.023516
H 0.779498 1.865878 0.004453
H -0.969539 1.691624 0.019904
H -0.310253 -2.464559 -0.007631
H -2.059285 -2.638815 0.008298 | [
-0.514753,
0.335636,
-0.37499899999999997,
0.33563499999999996,
-0.514753,
-0.37499899999999997,
0.270214,
0.28390299999999996,
0.28390299999999996,
0.270214
] | 5.64251 | 3.73654 | 2.24793 | 46 | 6 | 10 | 0.0024 | 39.85 | 513.8164 | 21.839 | 0.21 | -0.2422 | -0.0321 | 0.073748 | -338.559964 | -338.553802 | -338.552858 | -1.568448 | -338.589499 | -91.192696 | -338.223503 | -338.217282 | -338.216338 | -338.253084 | -1.556105 | -8.6386 | -8.2439 | -8.4702 | -8.8641 | -9.7908 |
CC(C)C(C)=O | CC(C)C(=O)C | InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3 | InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3
| 16
H10 C5 O1
C 0.012582 1.482451 0.058896
C -0.024121 -0.058926 -0.018472
C -1.461521 -0.585142 0.020206
C 0.692265 -0.493849 -1.301714
C 2.191716 -0.713688 -1.202042
O 0.095017 -0.640222 -2.343675
H 1.035227 1.872565 0.039444
H -0.532430 1.918141 -0.784498
H -0.458688 1.826589 0.984481
H 0.540003 -0.453229 0.836727
H ... | [
-0.387577,
-0.059562,
-0.383078,
0.394678,
-0.480035,
-0.309228,
0.115813,
0.134736,
0.12082899999999999,
0.075822,
0.138379,
0.11517000000000001,
0.106777,
0.134569,
0.142113,
0.140593
] | 4.73706 | 2.78011 | 2.2501 | 48 | 6 | 16 | 2.5905 | 56.8 | 650.5524 | 27.077 | 0.2308 | -0.2389 | -0.0081 | 0.140412 | -271.665153 | -271.657306 | -271.656362 | -2.363984 | -271.697004 | -62.461109 | -271.354219 | -271.346287 | -271.345343 | -271.386195 | -2.359781 | -5.6974 | -5.2853 | -4.4865 | -5.5511 | -2.4517 |
CC(C)C(N)=O | CC(C)C(=O)N | InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6) | InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
| 15
H9 C4 N1 O1
C -0.332703 1.623390 -0.185302
C 0.052092 0.142768 -0.038227
C -1.180832 -0.728821 0.245724
C 0.712610 -0.331687 -1.337386
N 2.006885 -0.748815 -1.223386
O 0.120735 -0.333870 -2.400527
H 0.548716 2.254636 -0.337123
H -0.992123 1.750138 -1.048090
H -0.853936 1.975888 0.710012
H 0.761563 0.039912 0.793053
... | [
-0.37779399999999996,
-0.067435,
-0.377818,
0.41898,
-0.5248309999999999,
-0.378654,
0.11306899999999999,
0.142673,
0.10989299999999999,
0.060770000000000005,
0.14299299999999998,
0.11316599999999999,
0.109327,
0.256977,
0.25868399999999997
] | 4.90809 | 2.61486 | 2.52356 | 48 | 6 | 15 | 3.4399 | 53.35 | 617.1359 | 26.737 | 0.278 | -0.2409 | 0.0371 | 0.130071 | -287.737498 | -287.729645 | -287.728701 | -2.199513 | -287.770224 | -66.736694 | -287.424068 | -287.416153 | -287.415209 | -287.456604 | -2.193102 | -7.7961 | -7.5543 | -6.758 | -8.8432 | -7.2439 |
CC(O)C(C)=O | C[C@@H](O)C(=O)C | InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3 | InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1
| 14
H8 C4 O2
C 0.106892 1.466978 -0.277552
C 0.073326 -0.027210 0.075639
O 0.701530 -0.251456 1.307937
C -1.354496 -0.580771 0.114271
C -2.216088 -0.457217 -1.120997
O -1.752406 -1.106198 1.133220
H 1.140758 1.817265 -0.231458
H -0.276826 1.656353 -1.284436
H -0.479936 2.043875 0.443776
H 0.597813 -0.583049 -0.723285
H ... | [
-0.40185899999999997,
0.062269,
-0.4373,
0.370227,
-0.480273,
-0.31943499999999997,
0.139543,
0.113424,
0.127832,
0.087431,
0.291144,
0.155969,
0.14052699999999999,
0.1505
] | 4.86781 | 3.19439 | 2.14328 | 48 | 6 | 14 | 2.9304 | 49.94 | 606.3478 | 25.252 | 0.2371 | -0.263 | -0.0258 | 0.117268 | -307.594137 | -307.586914 | -307.58597 | -2.075707 | -307.625022 | -96.770938 | -307.272908 | -307.26559 | -307.264646 | -307.303937 | -2.074378 | -6.8294 | -6.3106 | -6.1975 | -6.8369 | -5.3029 |
CC(O)C(N)=O | C[C@@H](O)C(=O)N | InChI=1S/C3H7NO2/c1-2(5)3(4)6/h2,5H,1H3,(H2,4,6) | InChI=1S/C3H7NO2/c1-2(5)3(4)6/h2,5H,1H3,(H2,4,6)/t2-/m1/s1
| 13
H7 C3 N1 O2
C -0.018199 1.601123 0.011546
C 0.068357 0.067962 -0.006742
O 0.835289 -0.396039 1.070959
C -1.324076 -0.581287 0.076595
N -2.162588 -0.365472 -0.965947
O -1.631002 -1.244864 1.053966
H 0.993120 2.014957 0.026452
H -0.539698 1.995435 -0.867052
H -0.541398 1.939497 0.910687
H 0.533646 -0.251290 -0.954255
... | [
-0.388472,
0.056480999999999996,
-0.436369,
0.386121,
-0.516482,
-0.376867,
0.135539,
0.099132,
0.13117499999999999,
0.08274000000000001,
0.292348,
0.266186,
0.26847000000000004
] | 5.05033 | 3.24897 | 2.23698 | 48 | 6 | 13 | 4.1096 | 46.24 | 574.3293 | 24.979 | 0.2786 | -0.26 | 0.0186 | 0.10692 | -323.665987 | -323.658861 | -323.657917 | -1.910741 | -323.69684 | -100.306063 | -323.341464 | -323.334274 | -323.33333 | -323.372362 | -1.906406 | -9.1719 | -8.8068 | -8.7656 | -9.9574 | -9.7471 |
CN(C)C(C)=O | CN(C)C(=O)C | InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3 | InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3
| 15
H9 C4 N1 O1
C 0.164574 1.264782 0.226195
N 0.000119 -0.143255 -0.091332
C 0.124381 -1.051650 1.029108
C -0.253492 -0.509446 -1.391899
C -0.419532 -1.996005 -1.684603
O -0.344962 0.313576 -2.288180
H 1.158072 1.452240 0.653863
H 0.048650 1.837348 -0.692085
H -0.586989 1.587224 0.958464
H -0.626499 -0.826153 1.798923
... | [
-0.33991899999999997,
-0.071698,
-0.33353499999999997,
0.40520599999999996,
-0.498924,
-0.37403000000000003,
0.11724000000000001,
0.16986,
0.117229,
0.124939,
0.138399,
0.124928,
0.13603,
0.148249,
0.13602599999999998
] | 4.91512 | 3.39317 | 2.0861 | 48 | 6 | 15 | 3.5335 | 54.99 | 622.3344 | 25.808 | 0.2696 | -0.2342 | 0.0354 | 0.129864 | -287.723848 | -287.716142 | -287.715198 | -2.185863 | -287.755519 | -53.670701 | -287.40307 | -287.395335 | -287.394391 | -287.434717 | -2.172104 | -6.3845 | -6.0859 | -5.1927 | -6.8453 | -4.8739 |
CN(C)C(N)=O | CN(C)C(=O)N | InChI=1S/C3H8N2O/c1-5(2)3(4)6/h1-2H3,(H2,4,6) | InChI=1S/C3H8N2O/c1-5(2)3(4)6/h1-2H3,(H2,4,6)
| 14
H8 C3 N2 O1
C 0.151582 1.422930 0.023301
N -0.031031 -0.016098 0.002328
C -0.045175 -0.705279 1.276086
C -0.130193 -0.653897 -1.213682
N -0.186434 -2.048138 -1.152203
O -0.214122 -0.061870 -2.277208
H 1.110569 1.694484 0.484854
H 0.130437 1.781516 -1.004422
H -0.650798 1.909059 0.592758
H -0.649314 -1.612856 1.21481... | [
-0.33844199999999997,
-0.086632,
-0.34629499999999996,
0.442914,
-0.566906,
-0.40594399999999997,
0.113633,
0.17091,
0.11699499999999999,
0.14529899999999998,
0.11579199999999999,
0.131982,
0.248419,
0.258277
] | 5.07057 | 3.5194 | 2.14443 | 48 | 6 | 14 | 3.6689 | 50.94 | 591.7927 | 25.1 | 0.2909 | -0.2306 | 0.0604 | 0.119711 | -303.785832 | -303.778493 | -303.777549 | -2.011031 | -303.816841 | -52.213364 | -303.463464 | -303.45606 | -303.455116 | -303.494532 | -1.99597 | -8.8605 | -8.6075 | -7.9861 | -9.2779 | -7.8281 |
CC(C)C(C)C | CC(C)C(C)C | InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3 | InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3
| 20
H14 C6
C -0.047256 1.551088 0.049251
C -0.026046 0.015249 -0.009379
C -1.467175 -0.515880 0.051780
C 0.746314 -0.516820 -1.245380
C 2.187406 0.014406 -1.306569
C 0.767628 -2.052660 -1.303981
H 0.953476 1.979700 0.143391
H -0.508240 1.970677 -0.853626
H -0.633530 1.896210 0.907302
H 0.504097 -0.347838 0.884785
H -2.0... | [
-0.39519299999999996,
0.066264,
-0.39519499999999996,
0.066264,
-0.39519299999999996,
-0.39519499999999996,
0.113247,
0.10894000000000001,
0.10711000000000001,
0.065527,
0.108941,
0.113246,
0.107112,
0.065527,
0.10894000000000001,
0.10711000000000001,
0.113247,
0.108941,
0.113246... | 4.19798 | 2.86549 | 1.86359 | 50 | 6 | 20 | 0 | 66.87 | 747.1084 | 30.606 | 0.3838 | -0.3016 | 0.0822 | 0.187721 | -236.916033 | -236.907667 | -236.906723 | -2.831579 | -236.94792 | -42.325872 | -236.623507 | -236.615085 | -236.61414 | -236.65539 | -2.828973 | -2.5269 | -2.173 | -0.6132 | -2.1818 | 2.7293 |
CC(C)C(C)O | CC(C)[C@@H](C)O | InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3 | InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3/t5-/m1/s1
| 18
H12 C5 O1
C -0.040443 1.532306 0.036105
C 0.061290 0.001615 -0.030078
C 0.735809 -0.445403 -1.335435
C 0.771057 -0.542837 1.224208
C 0.759022 -2.068372 1.336707
O 2.107052 -0.040009 1.201994
H 0.956128 1.982573 0.049855
H -0.583399 1.926790 -0.828758
H -0.567458 1.857818 0.939878
H -0.957522 -0.409412 -0.006363
H 1.... | [
-0.390662,
0.052167,
-0.38711399999999996,
0.15243299999999999,
-0.416234,
-0.43723599999999996,
0.131847,
0.103585,
0.102333,
0.065301,
0.132137,
0.106226,
0.10510499999999999,
0.056614,
0.10172,
0.11431799999999999,
0.12723099999999998,
0.280227
] | 4.47958 | 2.66966 | 2.28942 | 50 | 6 | 18 | 1.414 | 59.83 | 675.0478 | 29.475 | 0.3297 | -0.2613 | 0.0684 | 0.164151 | -272.843742 | -272.8356 | -272.834656 | -2.542027 | -272.875156 | -75.905909 | -272.541448 | -272.533226 | -272.532282 | -272.572914 | -2.542822 | -4.4512 | -4.19 | -2.8524 | -5.7929 | -2.3505 |
CC(O)C(C)O | C[C@@H](O)[C@@H](C)O | InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3 | InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1
| 16
H10 C4 O2
C 0.103596 1.506855 0.180234
C -0.031253 -0.001559 -0.009677
O -1.403568 -0.397453 -0.056214
C 0.689908 -0.497256 -1.282470
C 0.839327 -2.016014 -1.307281
O -0.006980 -0.026083 -2.437665
H 1.146867 1.790669 0.352684
H -0.240743 2.030173 -0.718772
H -0.491416 1.839359 1.035139
H 0.387188 -0.523335 0.859479
... | [
-0.42054199999999997,
0.144401,
-0.44581299999999996,
0.144403,
-0.42053399999999996,
-0.44581000000000004,
0.11615199999999999,
0.126474,
0.120004,
0.082587,
0.276736,
0.082587,
0.120004,
0.116146,
0.126473,
0.276731
] | 4.73128 | 2.64326 | 2.42091 | 50 | 6 | 16 | 0.1664 | 52.62 | 632.2372 | 28.004 | 0.3208 | -0.2564 | 0.0643 | 0.140737 | -308.772292 | -308.764288 | -308.763343 | -2.253316 | -308.804403 | -109.566266 | -308.459603 | -308.451498 | -308.450554 | -308.49196 | -2.256885 | -6.1626 | -5.8584 | -5.0091 | -8.6043 | -6.9536 |
CC1(C)CCC1 | CC1(C)CCC1 | InChI=1S/C6H12/c1-6(2)4-3-5-6/h3-5H2,1-2H3 | InChI=1S/C6H12/c1-6(2)4-3-5-6/h3-5H2,1-2H3
| 18
H12 C6
C -0.350944 1.591517 -0.035652
C 0.049799 0.120880 0.016794
C -1.164154 -0.783222 -0.211977
C 1.264986 -0.296890 -0.875800
C 1.854389 -1.085785 0.323601
C 0.882496 -0.324802 1.264157
H 0.512970 2.244879 0.127283
H -0.786206 1.849665 -1.008695
H -1.097440 1.826953 0.732605
H -1.618858 -0.589694 -1.190571
H -0.... | [
-0.44798099999999996,
0.366847,
-0.431066,
-0.243864,
-0.20732399999999998,
-0.243864,
0.105374,
0.10901899999999999,
0.10901899999999999,
0.108761,
0.109372,
0.108761,
0.089192,
0.09186699999999999,
0.100868,
0.09396,
0.09186699999999999,
0.089192
] | 4.94405 | 3.06969 | 2.80861 | 48 | 6 | 18 | 0.0245 | 63.32 | 603.4335 | 26.214 | 0.3649 | -0.2837 | 0.0812 | 0.165997 | -235.699029 | -235.692187 | -235.691243 | -2.615121 | -235.728837 | -9.915868 | -235.404845 | -235.39792 | -235.396976 | -235.434712 | -2.614499 | -2.9826 | -2.6596 | -1.1645 | -2.5995 | 2.0846 |
CC1(C)CCO1 | CC1(C)CCO1 | InChI=1S/C5H10O/c1-5(2)3-4-6-5/h3-4H2,1-2H3 | InChI=1S/C5H10O/c1-5(2)3-4-6-5/h3-4H2,1-2H3
| 16
H10 C5 O1
C -0.226307 1.595964 -0.035609
C 0.007483 0.091231 -0.049784
C -1.257542 -0.690884 0.277471
C 0.834584 -0.446125 -1.250418
C 1.901224 -0.782457 -0.192806
O 1.082297 -0.267084 0.873326
H 0.700661 2.134393 -0.252655
H -0.976008 1.880538 -0.782209
H -0.583761 1.916050 0.948526
H -2.043252 -0.485929 -0.458123
... | [
-0.42285799999999996,
0.44536899999999996,
-0.422854,
-0.322781,
-0.062460999999999996,
-0.320509,
0.115187,
0.11197399999999999,
0.122316,
0.11197199999999999,
0.115185,
0.122319,
0.104876,
0.104877,
0.09869299999999999,
0.09869599999999999
] | 5.10608 | 3.28695 | 2.96998 | 48 | 6 | 16 | 1.636 | 56.17 | 560.0105 | 24.691 | 0.3205 | -0.2392 | 0.0812 | 0.141947 | -271.626697 | -271.619919 | -271.618974 | -2.325528 | -271.656931 | -40.267371 | -271.31776 | -271.31092 | -271.309976 | -271.348022 | -2.323322 | -4.1838 | -3.8451 | -2.7456 | -4.5919 | -1.7389 |
CC1(C)COC1 | CC1(C)COC1 | InChI=1S/C5H10O/c1-5(2)3-6-4-5/h3-4H2,1-2H3 | InChI=1S/C5H10O/c1-5(2)3-6-4-5/h3-4H2,1-2H3
| 16
H10 C5 O1
C -0.139018 1.561366 0.002795
C 0.004252 0.042435 0.007612
C -1.330560 -0.652656 -0.251878
C 1.182886 -0.517534 -0.833659
O 1.804538 -1.101272 0.327507
C 0.802528 -0.546957 1.201703
H 0.820935 2.053568 0.189304
H -0.517332 1.917805 -0.962207
H -0.842099 1.892683 0.775650
H -1.742869 -0.361622 -1.224811
H -... | [
-0.45198000000000005,
0.302872,
-0.446742,
-0.10228000000000001,
-0.272829,
-0.10228000000000001,
0.11807899999999999,
0.115711,
0.115711,
0.114743,
0.12110699999999999,
0.114743,
0.094723,
0.09185,
0.09185,
0.094723
] | 5.16119 | 3.14248 | 2.83176 | 48 | 6 | 16 | 1.888 | 56.09 | 569.1031 | 24.362 | 0.3154 | -0.2425 | 0.0728 | 0.142192 | -271.618179 | -271.611373 | -271.610429 | -2.31701 | -271.649191 | -35.126817 | -271.309608 | -271.302731 | -271.301787 | -271.340679 | -2.31517 | -4.0252 | -3.6533 | -2.6756 | -4.2047 | -1.5419 |
CC1(O)CCC1 | CC1(O)CCC1 | InChI=1S/C5H10O/c1-5(6)3-2-4-5/h6H,2-4H2,1H3 | InChI=1S/C5H10O/c1-5(6)3-2-4-5/h6H,2-4H2,1H3
| 16
H10 C5 O1
C -0.100892 1.538410 -0.022082
C -0.009629 0.015732 -0.015546
O -1.286765 -0.570793 -0.188775
C 1.146237 -0.542303 -0.907158
C 2.013857 -0.688572 0.372380
C 0.720285 -0.564274 1.222417
H 0.874651 1.999750 0.161681
H -0.456862 1.901923 -0.994844
H -0.796923 1.880793 0.750208
H -1.711224 -0.150940 -0.945034
... | [
-0.44472399999999995,
0.43396599999999996,
-0.474846,
-0.267472,
-0.21223299999999998,
-0.244449,
0.11834499999999999,
0.103311,
0.122358,
0.27100199999999997,
0.103887,
0.086195,
0.099948,
0.10102699999999999,
0.092099,
0.11158399999999999
] | 5.17369 | 3.14505 | 2.90044 | 48 | 6 | 16 | 1.3454 | 56.29 | 562.0396 | 25.093 | 0.3269 | -0.2526 | 0.0743 | 0.142376 | -271.627826 | -271.621262 | -271.620317 | -2.326657 | -271.657345 | -44.464778 | -271.324251 | -271.317604 | -271.31666 | -271.35383 | -2.329813 | -5.1719 | -4.9083 | -3.7524 | -6.3411 | -3.3047 |
CC1(O)COC1 | CC1(O)COC1 | InChI=1S/C4H8O2/c1-4(5)2-6-3-4/h5H,2-3H2,1H3 | InChI=1S/C4H8O2/c1-4(5)2-6-3-4/h5H,2-3H2,1H3
| 14
H8 C4 O2
C -0.128316 1.547975 -0.028643
C -0.002106 0.031570 -0.015107
O -1.245780 -0.607517 -0.199704
C 1.199031 -0.523759 -0.830815
O 1.938498 -0.777927 0.380852
C 0.767166 -0.547162 1.190296
H 0.838228 2.020924 0.168051
H -0.478113 1.901175 -1.007178
H -0.841394 1.878963 0.733008
H -1.726322 -0.145375 -0.894496
H... | [
-0.45611399999999996,
0.357436,
-0.46603000000000006,
-0.115475,
-0.273215,
-0.098063,
0.134369,
0.11007199999999999,
0.127302,
0.278975,
0.098359,
0.09487000000000001,
0.100212,
0.107303
] | 5.46124 | 3.21403 | 2.92761 | 48 | 6 | 14 | 2.486 | 49.2 | 527.7516 | 23.305 | 0.3076 | -0.246 | 0.0616 | 0.118569 | -307.544712 | -307.538272 | -307.537328 | -2.026282 | -307.574452 | -68.371136 | -307.22683 | -307.220335 | -307.219391 | -307.256604 | -2.0283 | -6.0289 | -5.7039 | -5.0839 | -7.5173 | -6.4021 |
CC1(C)CC1O | CC1(C)C[C@H]1O | InChI=1S/C5H10O/c1-5(2)3-4(5)6/h4,6H,3H2,1-2H3 | InChI=1S/C5H10O/c1-5(2)3-4(5)6/h4,6H,3H2,1-2H3/t4-/m1/s1
| 16
H10 C5 O1
C -0.086103 1.552156 -0.004310
C -0.013536 0.037991 0.011686
C -1.241513 -0.662283 -0.537758
C 1.339373 -0.612374 -0.234746
C 0.718299 -0.631925 1.143248
O 1.243883 0.181832 2.153161
H 0.783882 1.995985 0.482624
H -0.142026 1.927045 -1.032750
H -0.978403 1.903727 0.526759
H -1.403344 -0.401465 -1.590372
H ... | [
-0.443847,
0.335037,
-0.448636,
-0.364786,
0.07954599999999999,
-0.421263,
0.126778,
0.107834,
0.11318099999999999,
0.114504,
0.109331,
0.11595799999999999,
0.104237,
0.107578,
0.078022,
0.286525
] | 5.09266 | 2.97394 | 2.52892 | 48 | 6 | 16 | 1.2792 | 56.93 | 599.392 | 26.639 | 0.3327 | -0.2497 | 0.083 | 0.141365 | -271.621961 | -271.61481 | -271.613865 | -2.320792 | -271.652008 | -39.17425 | -271.316399 | -271.309171 | -271.308227 | -271.346501 | -2.321961 | -4.9718 | -4.7257 | -3.4666 | -5.9053 | -2.7146 |
CC1(O)CC1O | C[C@@]1(O)C[C@H]1O | InChI=1S/C4H8O2/c1-4(6)2-3(4)5/h3,5-6H,2H2,1H3 | InChI=1S/C4H8O2/c1-4(6)2-3(4)5/h3,5-6H,2H2,1H3/t3-,4-/m1/s1
| 14
H8 C4 O2
C -0.033371 1.550053 0.019052
C 0.004279 0.040634 0.037935
O -1.172423 -0.587950 -0.402908
C 1.310844 -0.693062 -0.220309
C 0.671985 -0.687599 1.157660
O 1.233790 0.077198 2.182952
H 0.852533 1.968479 0.500097
H -0.080976 1.926064 -1.010215
H -0.917964 1.908348 0.554628
H -1.258442 -0.416585 -1.347478
H 1.2... | [
-0.443355,
0.388015,
-0.46374899999999997,
-0.386445,
0.07842099999999999,
-0.422188,
0.132167,
0.10252599999999999,
0.12767699999999998,
0.279169,
0.11105799999999999,
0.11032199999999999,
0.097664,
0.288718
] | 5.24096 | 3.07084 | 2.60289 | 48 | 6 | 14 | 1.9707 | 49.85 | 557.5787 | 25.546 | 0.3221 | -0.2427 | 0.0794 | 0.117602 | -307.546144 | -307.539271 | -307.538327 | -2.027714 | -307.575926 | -70.582478 | -307.230795 | -307.223849 | -307.222905 | -307.26063 | -2.032265 | -6.8462 | -6.6316 | -5.7415 | -9.0906 | -7.4272 |
CC1CC1(C)C | C[C@H]1CC1(C)C | InChI=1S/C6H12/c1-5-4-6(5,2)3/h5H,4H2,1-3H3 | InChI=1S/C6H12/c1-5-4-6(5,2)3/h5H,4H2,1-3H3/t5-/m0/s1
| 18
H12 C6
C -0.064094 1.526662 -0.100615
C 0.044943 0.022292 0.023475
C 1.363002 -0.692724 -0.181582
C 0.713212 -0.686539 1.185696
C 1.368924 0.108939 2.299294
C 0.074444 -1.978778 1.661671
H 0.839009 2.036050 0.246807
H -0.217323 1.817071 -1.146205
H -0.908850 1.918195 0.477865
H -0.823331 -0.501758 -0.370991
H 1.3757... | [
-0.41078899999999996,
-0.012360999999999999,
-0.328137,
0.361166,
-0.45236000000000004,
-0.445662,
0.114212,
0.115433,
0.113872,
0.075222,
0.101878,
0.10131000000000001,
0.112385,
0.11110099999999999,
0.11251799999999999,
0.11034899999999999,
0.110576,
0.109286
] | 4.93979 | 2.82688 | 2.43235 | 48 | 6 | 18 | 0.0963 | 64.09 | 649.5784 | 27.904 | 0.3445 | -0.2558 | 0.0887 | 0.16489 | -235.698987 | -235.691505 | -235.69056 | -2.615079 | -235.729399 | -8.401689 | -235.403052 | -235.395504 | -235.39456 | -235.433505 | -2.612706 | -3.3526 | -3.0728 | -1.479 | -2.8978 | 1.7647 |
CC1CC1(C)O | C[C@H]1C[C@]1(C)O | InChI=1S/C5H10O/c1-4-3-5(4,2)6/h4,6H,3H2,1-2H3 | InChI=1S/C5H10O/c1-4-3-5(4,2)6/h4,6H,3H2,1-2H3/t4-,5-/m0/s1
| 16
H10 C5 O1
C -0.068740 1.522230 -0.090603
C 0.027454 0.020915 0.060773
C 1.331463 -0.723103 -0.180786
C 0.723573 -0.661111 1.203230
C 1.406117 0.100901 2.316519
O 0.043194 -1.811980 1.646814
H 0.853498 2.025565 0.214962
H -0.254388 1.792644 -1.135943
H -0.887461 1.934898 0.509463
H -0.856785 -0.520621 -0.264237
H 1.2... | [
-0.412875,
-0.012163,
-0.351636,
0.408259,
-0.44752699999999995,
-0.46535699999999997,
0.11315499999999999,
0.118489,
0.119336,
0.09572499999999999,
0.108054,
0.10269299999999999,
0.11699899999999999,
0.124653,
0.105776,
0.276418
] | 5.09412 | 2.91073 | 2.50204 | 48 | 6 | 16 | 1.2745 | 56.95 | 607.2163 | 26.806 | 0.3256 | -0.2458 | 0.0798 | 0.141106 | -271.623957 | -271.616756 | -271.615812 | -2.322788 | -271.654105 | -40.272391 | -271.318176 | -271.310919 | -271.309975 | -271.348344 | -2.323738 | -5.3348 | -5.0893 | -3.851 | -6.3263 | -3.2469 |
CC1OC1(C)C | C[C@H]1OC1(C)C | InChI=1S/C5H10O/c1-4-5(2,3)6-4/h4H,1-3H3 | InChI=1S/C5H10O/c1-4-5(2,3)6-4/h4H,1-3H3/t4-/m1/s1
| 16
H10 C5 O1
C -0.025667 1.529970 -0.137415
C -0.001959 0.039087 0.085529
O 1.250086 -0.639104 -0.082520
C 0.635894 -0.659284 1.219748
C 1.387307 0.080285 2.305684
C 0.101599 -2.015488 1.633111
H 0.812480 2.033139 0.347557
H 0.026348 1.748362 -1.209455
H -0.959467 1.957597 0.244255
H -0.839470 -0.484587 -0.383747
H 1.8... | [
-0.422616,
0.036898,
-0.299454,
0.40285499999999996,
-0.45433599999999996,
-0.44916799999999996,
0.12567499999999998,
0.129375,
0.119485,
0.077828,
0.12667899999999999,
0.11807799999999999,
0.124495,
0.122544,
0.116784,
0.12487699999999999
] | 5.42634 | 2.9036 | 2.43856 | 48 | 6 | 16 | 1.7972 | 56.95 | 616.1558 | 26.504 | 0.3468 | -0.2545 | 0.0923 | 0.140619 | -271.630416 | -271.623061 | -271.622116 | -2.329247 | -271.660915 | -41.443322 | -271.320234 | -271.312792 | -271.311848 | -271.350813 | -2.325796 | -4.4899 | -4.1209 | -3.1122 | -4.6028 | -1.9618 |
CN1CC1(C)C | CN1CC1(C)C | InChI=1S/C5H11N/c1-5(2)4-6(5)3/h4H2,1-3H3 | InChI=1S/C5H11N/c1-5(2)4-6(5)3/h4H2,1-3H3
| 17
H11 C5 N1
C -0.196198 1.466251 -0.049230
N 0.017398 0.033233 0.071377
C 1.357571 -0.483047 -0.193340
C 0.789921 -0.524247 1.189284
C 1.388253 0.372527 2.258539
C 0.232247 -1.830272 1.722075
H 0.680442 2.088400 0.189345
H -0.488970 1.688774 -1.080806
H -1.019683 1.769990 0.605732
H 1.414369 -1.381901 -0.803739
H 2.15... | [
-0.311538,
-0.105358,
-0.286611,
0.349053,
-0.455439,
-0.43296,
0.09672599999999999,
0.122184,
0.11963299999999999,
0.105893,
0.097533,
0.11768899999999999,
0.117756,
0.120505,
0.109095,
0.11248599999999999,
0.12335299999999999
] | 5.05749 | 3.02686 | 2.58542 | 48 | 6 | 17 | 1.1514 | 60.96 | 612.8334 | 26.999 | 0.3063 | -0.219 | 0.0873 | 0.153033 | -251.732828 | -251.725481 | -251.724536 | -2.412104 | -251.763141 | 13.316659 | -251.431365 | -251.423946 | -251.423002 | -251.461723 | -2.404491 | -4.3056 | -4.1898 | -2.438 | -4.9007 | -4.0812 |
CC1CC(=N)O1 | C[C@H]1C[C]([NH])O1 | InChI=1S/C4H7NO/c1-3-2-4(5)6-3/h3,5H,2H2,1H3 | InChI=1S/C4H7NO/c1-3-2-4(5)6-3/h3,5H,2H2,1H3/t3-/m0/s1
| 13
H7 C4 N1 O1
C -0.406735 1.512552 0.016495
C 0.087329 0.084090 -0.007015
C 0.888918 -0.400612 -1.236395
C 2.022304 -0.547983 -0.244011
N 3.212583 -0.935849 -0.311199
O 1.284035 -0.099390 0.831486
H 0.377287 2.201240 -0.312954
H -1.269547 1.623328 -0.648889
H -0.715257 1.797768 1.026547
H -0.687907 -0.613972 0.323544
... | [
-0.399015,
0.14886000000000002,
-0.37116699999999997,
0.439616,
-0.53956,
-0.263932,
0.129336,
0.125915,
0.135235,
0.09566799999999999,
0.137296,
0.13502,
0.22672899999999999
] | 9.20563 | 2.65868 | 2.33419 | 46 | 6 | 13 | 2.8604 | 51.41 | 567.9978 | 21.198 | 0.2903 | -0.2598 | 0.0305 | 0.108342 | -286.498235 | -286.492393 | -286.491449 | -1.960796 | -286.527464 | -18.864868 | -286.180253 | -286.174348 | -286.173404 | -286.209525 | -1.953475 | -6.8929 | -6.6855 | -5.7877 | -6.5463 | -5.6887 |
CC1CC(=O)C1 | CC1CC(=O)C1 | InChI=1S/C5H8O/c1-4-2-5(6)3-4/h4H,2-3H2,1H3 | InChI=1S/C5H8O/c1-4-2-5(6)3-4/h4H,2-3H2,1H3
| 14
H8 C5 O1
C -0.460258 1.460440 -0.066967
C 0.106879 0.051912 0.031743
C 1.335029 -0.297657 -0.870766
C 2.019716 -0.882509 0.374512
O 2.975783 -1.581256 0.545236
C 0.942434 -0.303267 1.304837
H 0.325483 2.211493 0.076758
H -0.914869 1.638426 -1.047375
H -1.229029 1.633938 0.693584
H -0.689373 -0.684117 -0.113843
H 1.1... | [
-0.403704,
0.042497,
-0.35102099999999997,
0.404518,
-0.28923299999999996,
-0.35102099999999997,
0.114593,
0.12041199999999999,
0.12041199999999999,
0.084067,
0.127107,
0.127133,
0.127133,
0.127107
] | 9.35988 | 2.40174 | 2.08257 | 46 | 6 | 14 | 2.8997 | 53.83 | 615.4797 | 22.568 | 0.2231 | -0.2394 | -0.0163 | 0.118664 | -270.446915 | -270.440714 | -270.43977 | -2.146292 | -270.476747 | -28.608461 | -270.133108 | -270.126823 | -270.125879 | -270.163041 | -2.142858 | -6.558 | -6.1041 | -5.5815 | -5.8131 | -2.9693 |
CC1CC(=O)N1 | C[C@H]1CC(=O)N1 | InChI=1S/C4H7NO/c1-3-2-4(6)5-3/h3H,2H2,1H3,(H,5,6) | InChI=1S/C4H7NO/c1-3-2-4(6)5-3/h3H,2H2,1H3,(H,5,6)/t3-/m0/s1
| 13
H7 C4 N1 O1
C -0.064953 1.586603 0.019510
C 0.011099 0.067879 -0.015090
C 0.718135 -0.589227 -1.240406
C 1.727462 -1.163147 -0.215111
O 2.692269 -1.877753 -0.251052
N 1.070839 -0.530190 0.813158
H 0.909293 2.029213 -0.210809
H -0.794375 1.949562 -0.711989
H -0.377383 1.944492 1.006410
H -0.973520 -0.369254 0.190221
... | [
-0.395476,
0.07997000000000001,
-0.39500799999999997,
0.43052599999999996,
-0.357961,
-0.324725,
0.125032,
0.124859,
0.119638,
0.08602699999999999,
0.131013,
0.1291,
0.247005
] | 9.37628 | 2.54337 | 2.24698 | 46 | 6 | 13 | 3.855 | 50.75 | 578.1159 | 21.755 | 0.2852 | -0.2465 | 0.0387 | 0.108284 | -286.519735 | -286.513686 | -286.512742 | -1.982296 | -286.549288 | -31.473406 | -286.200559 | -286.194441 | -286.193497 | -286.230161 | -1.973781 | -7.9544 | -7.6457 | -7.0376 | -8.2911 | -7.1756 |
CC1CC(=O)O1 | C[C@H]1CC(=O)O1 | InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3 | InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3/t3-/m0/s1
| 12
H6 C4 O2
C -0.358280 1.528493 0.027393
C 0.069934 0.079416 -0.015785
C 0.863723 -0.417936 -1.239893
C 1.987956 -0.623030 -0.223731
O 3.108930 -1.016703 -0.213104
O 1.247597 -0.169975 0.837820
H 0.460267 2.186160 -0.280814
H -1.207089 1.690049 -0.645154
H -0.664563 1.809933 1.038868
H -0.736136 -0.590495 0.295744
H 0... | [
-0.39974299999999996,
0.15301,
-0.42711299999999996,
0.44942099999999996,
-0.314836,
-0.249461,
0.131095,
0.12857000000000002,
0.140018,
0.102098,
0.144595,
0.142347
] | 9.32445 | 2.68104 | 2.36185 | 46 | 6 | 12 | 4.16 | 46.42 | 549.3072 | 20.176 | 0.2861 | -0.2737 | 0.0124 | 0.096346 | -306.403144 | -306.397481 | -306.396537 | -1.88526 | -306.432231 | -77.53423 | -306.075146 | -306.069422 | -306.068478 | -306.104275 | -1.880804 | -7.7466 | -7.2278 | -7.29 | -6.595 | -5.2154 |
CN1CC(=O)C1 | CN1CC(=O)C1 | InChI=1S/C4H7NO/c1-5-2-4(6)3-5/h2-3H2,1H3 | InChI=1S/C4H7NO/c1-5-2-4(6)3-5/h2-3H2,1H3
| 13
H7 C4 N1 O1
C -0.045587 1.512118 0.111867
N -0.005177 0.066543 0.057139
C -1.240690 -0.672094 0.404268
C -0.369555 -1.618413 1.244048
O -0.531459 -2.668762 1.785637
C 0.803107 -0.640418 1.076678
H 0.948217 1.919309 -0.098875
H -0.731157 1.893282 -0.651396
H -0.374925 1.902365 1.094499
H -1.945629 -0.111827 1.042535
... | [
-0.32140199999999997,
-0.073894,
-0.280226,
0.39152699999999996,
-0.277603,
-0.280226,
0.127709,
0.127709,
0.09314299999999999,
0.114067,
0.132564,
0.132564,
0.114067
] | 10.23307 | 2.52788 | 2.17036 | 46 | 6 | 13 | 2.5981 | 51.1 | 581.4874 | 21.382 | 0.2071 | -0.2304 | -0.0233 | 0.107085 | -286.476486 | -286.470495 | -286.469551 | -1.939047 | -286.505845 | -3.592554 | -286.156078 | -286.150011 | -286.149067 | -286.185509 | -1.9293 | -6.6779 | -6.3085 | -5.732 | -6.2872 | -6.2908 |
OC1CC(=O)C1 | OC1CC(=O)C1 | InChI=1S/C4H6O2/c5-3-1-4(6)2-3/h3,5H,1-2H2 | InChI=1S/C4H6O2/c5-3-1-4(6)2-3/h3,5H,1-2H2
| 12
H6 C4 O2
O 0.286698 1.266513 -0.420104
C 0.001693 -0.033562 0.035945
C 0.126639 -0.304835 1.572302
C -1.309764 -0.850647 1.524129
O -1.970209 -1.514502 2.268438
C -1.522921 -0.309388 0.103324
H 1.240809 1.392373 -0.405034
H 0.529609 -0.794793 -0.552989
H 0.902747 -0.983568 1.934053
H 0.174013 0.636093 2.131838
H -2.... | [
-0.427415,
0.128527,
-0.372836,
0.397991,
-0.28668699999999997,
-0.346041,
0.287772,
0.081023,
0.124678,
0.136424,
0.145953,
0.130611
] | 9.88123 | 2.46668 | 2.12799 | 46 | 6 | 12 | 3.0457 | 46.78 | 568.1088 | 21.395 | 0.2214 | -0.242 | -0.0206 | 0.095023 | -306.369631 | -306.363717 | -306.362773 | -1.851747 | -306.399081 | -59.923818 | -306.047334 | -306.041353 | -306.040409 | -306.076839 | -1.852992 | -8.463 | -8.0492 | -7.9051 | -9.0258 | -7.7895 |
CC1CC(C)C1 | C[C@H]1C[C@@H](C)C1 | InChI=1S/C6H12/c1-5-3-6(2)4-5/h5-6H,3-4H2,1-2H3 | InChI=1S/C6H12/c1-5-3-6(2)4-5/h5-6H,3-4H2,1-2H3/t5-,6+
| 18
H12 C6
C -0.089316 1.586728 0.014676
C 0.049003 0.072481 0.017844
C 1.119373 -0.594536 -0.891655
C 1.400328 -1.617868 0.244850
C 2.830123 -2.065139 0.505080
C 0.722814 -0.626287 1.232540
H 0.877000 2.069117 0.202192
H -0.461691 1.951963 -0.949334
H -0.786168 1.925943 0.789729
H -0.927668 -0.388391 -0.171380
H 0.8048... | [
-0.40663099999999996,
0.066412,
-0.237057,
0.066412,
-0.40663099999999996,
-0.237056,
0.10821499999999999,
0.11132299999999999,
0.11132399999999999,
0.067469,
0.088862,
0.090084,
0.067469,
0.10821499999999999,
0.11132299999999999,
0.11132299999999999,
0.090084,
0.088862
] | 7.8794 | 2.19453 | 2.00483 | 48 | 6 | 18 | 0.1412 | 64.11 | 708.7554 | 25.93 | 0.3739 | -0.2832 | 0.0906 | 0.166237 | -235.700285 | -235.693375 | -235.69243 | -2.616377 | -235.730474 | -9.181055 | -235.403744 | -235.396751 | -235.395807 | -235.433991 | -2.613398 | -3.0627 | -2.7257 | -1.1917 | -2.6702 | 2.1702 |
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