| 44605037 |
| -OEChem-10052115143D |
|
|
| 68 72 0 0 0 0 0 0 0999 V2000 |
| -6.4522 -0.1347 -0.7262 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.7632 4.5805 -0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.4296 -0.1487 1.5594 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4814 -0.5961 0.3735 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.4035 0.7873 0.1579 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5476 2.1256 0.1654 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8835 2.4920 -0.0660 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.3442 -0.8858 0.0672 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5594 0.1293 -0.0478 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0371 -6.0402 -0.1241 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.6335 -0.0984 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5545 0.1011 -0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4236 0.1049 1.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7896 -0.7941 -0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6602 -0.7910 1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.8955 0.3793 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6570 1.5340 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.8382 -0.2819 0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0374 1.3791 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.7106 2.5746 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.1607 2.3635 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8796 3.4592 1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.8471 0.1890 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.6928 -0.9106 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6808 3.7460 -1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.4689 4.7833 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.3243 0.3134 -2.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.0214 1.5146 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.5912 -0.9368 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2918 -2.2213 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.6630 -3.2907 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.4999 -2.4204 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2424 -4.5591 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0795 -3.6888 -0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.4507 -4.7581 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2414 -1.1235 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8736 1.1498 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0067 -0.1149 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7354 1.1537 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7835 -0.1084 2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4497 -0.5954 -1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.5002 -1.8504 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3679 -1.8473 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2390 -0.5859 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.8745 3.6427 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.8836 1.8587 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0440 1.7669 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.8780 3.6383 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.4927 3.0543 1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0382 4.2238 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.6847 3.6633 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5765 5.4680 1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8189 5.2679 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.3893 0.5606 -2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.7587 1.0884 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.1548 -0.6215 -2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.0111 1.9395 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.2699 2.2454 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.9577 1.4419 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.6679 -0.8685 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.4910 -0.9305 1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.2484 -1.9176 -0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7262 -3.1670 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0101 -1.6106 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.7441 -5.3841 1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.0201 -3.8319 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9129 -6.1851 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5817 -6.8162 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 18 1 0 0 0 0 |
| 1 23 1 0 0 0 0 |
| 2 25 1 0 0 0 0 |
| 2 26 1 0 0 0 0 |
| 3 18 2 0 0 0 0 |
| 4 14 1 0 0 0 0 |
| 4 15 1 0 0 0 0 |
| 4 18 1 0 0 0 0 |
| 5 6 1 0 0 0 0 |
| 5 11 1 0 0 0 0 |
| 5 16 1 0 0 0 0 |
| 6 20 2 0 0 0 0 |
| 7 19 1 0 0 0 0 |
| 7 21 1 0 0 0 0 |
| 7 22 1 0 0 0 0 |
| 8 16 1 0 0 0 0 |
| 8 24 2 0 0 0 0 |
| 9 19 2 0 0 0 0 |
| 9 24 1 0 0 0 0 |
| 10 35 1 0 0 0 0 |
| 10 67 1 0 0 0 0 |
| 10 68 1 0 0 0 0 |
| 11 12 1 0 0 0 0 |
| 11 13 1 0 0 0 0 |
| 11 36 1 0 0 0 0 |
| 12 14 1 0 0 0 0 |
| 12 37 1 0 0 0 0 |
| 12 38 1 0 0 0 0 |
| 13 15 1 0 0 0 0 |
| 13 39 1 0 0 0 0 |
| 13 40 1 0 0 0 0 |
| 14 41 1 0 0 0 0 |
| 14 42 1 0 0 0 0 |
| 15 43 1 0 0 0 0 |
| 15 44 1 0 0 0 0 |
| 16 17 2 0 0 0 0 |
| 17 19 1 0 0 0 0 |
| 17 20 1 0 0 0 0 |
| 20 45 1 0 0 0 0 |
| 21 25 1 0 0 0 0 |
| 21 46 1 0 0 0 0 |
| 21 47 1 0 0 0 0 |
| 22 26 1 0 0 0 0 |
| 22 48 1 0 0 0 0 |
| 22 49 1 0 0 0 0 |
| 23 27 1 0 0 0 0 |
| 23 28 1 0 0 0 0 |
| 23 29 1 0 0 0 0 |
| 24 30 1 0 0 0 0 |
| 25 50 1 0 0 0 0 |
| 25 51 1 0 0 0 0 |
| 26 52 1 0 0 0 0 |
| 26 53 1 0 0 0 0 |
| 27 54 1 0 0 0 0 |
| 27 55 1 0 0 0 0 |
| 27 56 1 0 0 0 0 |
| 28 57 1 0 0 0 0 |
| 28 58 1 0 0 0 0 |
| 28 59 1 0 0 0 0 |
| 29 60 1 0 0 0 0 |
| 29 61 1 0 0 0 0 |
| 29 62 1 0 0 0 0 |
| 30 31 2 0 0 0 0 |
| 30 32 1 0 0 0 0 |
| 31 33 1 0 0 0 0 |
| 31 63 1 0 0 0 0 |
| 32 34 2 0 0 0 0 |
| 32 64 1 0 0 0 0 |
| 33 35 2 0 0 0 0 |
| 33 65 1 0 0 0 0 |
| 34 35 1 0 0 0 0 |
| 34 66 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 44605037 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 1 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 26 |
| 77 |
| 50 |
| 13 |
| 83 |
| 93 |
| 68 |
| 21 |
| 63 |
| 82 |
| 23 |
| 84 |
| 66 |
| 31 |
| 45 |
| 43 |
| 71 |
| 69 |
| 65 |
| 92 |
| 81 |
| 41 |
| 47 |
| 98 |
| 62 |
| 86 |
| 72 |
| 102 |
| 52 |
| 103 |
| 19 |
| 48 |
| 80 |
| 32 |
| 42 |
| 10 |
| 58 |
| 34 |
| 79 |
| 6 |
| 85 |
| 54 |
| 59 |
| 56 |
| 8 |
| 73 |
| 91 |
| 87 |
| 89 |
| 105 |
| 29 |
| 37 |
| 60 |
| 94 |
| 36 |
| 75 |
| 97 |
| 30 |
| 88 |
| 18 |
| 55 |
| 99 |
| 12 |
| 24 |
| 15 |
| 104 |
| 78 |
| 25 |
| 35 |
| 22 |
| 28 |
| 27 |
| 100 |
| 20 |
| 38 |
| 44 |
| 90 |
| 53 |
| 64 |
| 61 |
| 51 |
| 46 |
| 74 |
| 57 |
| 76 |
| 40 |
| 33 |
| 2 |
| 3 |
| 96 |
| 16 |
| 67 |
| 70 |
| 14 |
| 39 |
| 7 |
| 9 |
| 4 |
| 5 |
| 11 |
| 17 |
| 101 |
| 95 |
| 49 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 35 |
| 1 -0.43 |
| 10 -0.9 |
| 11 0.26 |
| 14 0.3 |
| 15 0.3 |
| 16 0.11 |
| 18 0.78 |
| 19 0.41 |
| 2 -0.56 |
| 20 0.14 |
| 21 0.37 |
| 22 0.37 |
| 23 0.28 |
| 24 0.62 |
| 25 0.28 |
| 26 0.28 |
| 3 -0.57 |
| 31 -0.15 |
| 32 -0.15 |
| 33 -0.15 |
| 34 -0.15 |
| 35 0.1 |
| 4 -0.66 |
| 45 0.15 |
| 5 0.31 |
| 6 -0.71 |
| 63 0.15 |
| 64 0.15 |
| 65 0.15 |
| 66 0.15 |
| 67 0.4 |
| 68 0.4 |
| 7 -0.84 |
| 8 -0.57 |
| 9 -0.62 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 8.4 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 13 |
| 1 10 cation |
| 1 10 donor |
| 1 2 acceptor |
| 1 3 acceptor |
| 1 6 acceptor |
| 3 7 9 19 cation |
| 3 8 9 24 cation |
| 4 23 27 28 29 hydrophobe |
| 5 5 6 16 17 20 rings |
| 6 2 7 21 22 25 26 rings |
| 6 30 31 32 33 34 35 rings |
| 6 4 11 12 13 14 15 rings |
| 6 8 9 16 17 19 24 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 35 |
|
|
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_BOND_DEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_BOND_UDEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_ISOTOPIC_ATOM_COUNT> |
| 0 |
|
|
| > <PUBCHEM_COMPONENT_COUNT> |
| 1 |
|
|
| > <PUBCHEM_CACTVS_TAUTO_COUNT> |
| 6 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 02A89E6D00000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 107.6841 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 66.2 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10050765 1 18338798901642413833 |
| 10319688 140 18411139117518211430 |
| 10411042 1 18123189001131716326 |
| 10554248 39 18339347609789444949 |
| 10835480 77 18335137648454953481 |
| 11135926 11 18338789134775181964 |
| 11181472 205 18341619188081275209 |
| 11297750 10 18042960970188236564 |
| 11719270 70 18337951307231678416 |
| 11763715 3 17762365538999266366 |
| 12013929 29 18270684152524188353 |
| 12107183 9 17983028747505888609 |
| 12440610 7 17896329184432822275 |
| 12539765 74 17168426073107014752 |
| 12660671 118 18201447943496791886 |
| 13008946 170 18130492107175128896 |
| 13248334 5 18411419510542672864 |
| 13383665 225 17822026284545394197 |
| 13533116 47 18342457036956716099 |
| 13540713 5 18057902263388848753 |
| 13782708 43 18114741539294891327 |
| 13955234 65 18412546531188086186 |
| 14118638 360 18272939332228579337 |
| 14400156 413 18337942450983558965 |
| 14675020 138 18199453532741904832 |
| 15131766 46 18127680729274380213 |
| 15183329 4 17775286084831229637 |
| 15276724 80 18411982443269765797 |
| 15351339 4 17317046836379972258 |
| 15400415 2 18050854617177318200 |
| 15664458 105 18188493467428425698 |
| 1577012 14 17989212556173320633 |
| 15927050 60 18197498639142513406 |
| 19315958 150 18335143116132619229 |
| 19319366 153 18271245049107662980 |
| 20505436 4 17916585500019651052 |
| 21133410 32 16157981372898499874 |
| 21583282 1 18335431204636183014 |
| 21703447 108 18334289825830845488 |
| 21781055 127 14924218266477780365 |
| 21796203 349 17835562304013485570 |
| 22311459 1 18339642359983442697 |
| 23522609 53 17702406034383668745 |
| 23523766 6 18194121820554692150 |
| 23559900 14 18265326214616527584 |
| 23845131 108 18193559098149823154 |
| 24180151 248 18260829263462089940 |
| 249057 25 17846503582954421489 |
| 255183 451 18128262177878565078 |
| 27425 322 17983862460898704908 |
| 32027 91 18335708200263430723 |
| 4073 2 18262520428836824323 |
| 4093350 32 18335135427265739273 |
| 44280117 145 17330564143087420750 |
| 4516262 110 18339919436786860093 |
| 563151 97 18052533562763434583 |
| 6376802 90 17968944218576768859 |
| 6669772 16 18268721670475448220 |
| 6697151 62 17975950116951800863 |
| 70251023 43 18337390414314130970 |
| 9962374 69 18340757178816594007 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 667.81 |
| 22.01 |
| 6.81 |
| 1.19 |
| 54.43 |
| 3.82 |
| -0.06 |
| -1.22 |
| -5.4 |
| -24.44 |
| 0.14 |
| 1.64 |
| -0.14 |
| 0.41 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1439.802 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 365.6 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
