| 10349127 |
| -OEChem-10052115153D |
|
|
| 69 72 0 1 0 0 0 0 0999 V2000 |
| 2.3199 2.5104 -1.3123 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5956 1.3451 0.6191 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.5762 3.3231 2.3413 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4530 3.4524 2.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9186 1.4860 0.1073 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.7129 0.6416 -1.9409 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9206 3.0963 1.3094 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.6595 1.2549 -2.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0403 1.7234 -3.4794 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2953 0.4063 1.8833 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6746 -2.6150 2.7192 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3937 -2.0901 2.6743 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.1865 -2.4094 -1.1451 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.7237 -2.9544 2.1181 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.0681 -3.8450 0.9427 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.5555 -0.3125 -2.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1706 -3.5526 -1.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.8457 -2.8462 -1.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4148 2.2583 0.1975 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 1.3197 2.5502 1.3962 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 1.2150 1.6658 -0.9704 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 2.5499 3.3432 0.9600 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 3.2445 2.6946 -0.2384 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 0.3646 1.5135 -2.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7129 1.9024 1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5876 0.8695 -0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6822 0.8504 1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8654 0.8546 -2.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.2416 -0.3711 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9136 -0.1206 -2.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2242 -0.4053 1.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0507 1.1187 1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.6746 -1.0921 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.4215 -0.8174 -1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9614 0.1313 1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1347 -1.3927 2.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5521 -1.3955 -1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2597 0.2390 -2.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5033 -1.1244 2.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.0346 -1.9844 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.2876 -2.2591 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.4676 -2.7052 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.2445 -0.6763 -1.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.5367 -2.3106 -1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.8829 -1.9511 -1.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.0392 3.1978 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6074 1.6257 1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5796 0.6682 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2349 4.3598 0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.0136 3.3951 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.9667 1.0811 -3.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.0283 2.5021 -2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3126 4.1550 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2251 3.9579 1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1597 -0.6245 1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4099 2.0957 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.7479 -0.7629 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.8665 -0.2554 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.5071 -1.6922 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5434 1.2339 -2.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.4250 1.3204 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7034 -2.6200 2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.8962 -2.8910 2.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.4295 -1.7874 -1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9141 -2.4978 2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.5355 -4.2068 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.6148 0.6043 -2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2006 -3.6202 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4095 -3.6706 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 21 1 0 0 0 0 |
| 1 23 1 0 0 0 0 |
| 2 19 1 0 0 0 0 |
| 2 25 1 0 0 0 0 |
| 3 20 1 0 0 0 0 |
| 3 53 1 0 0 0 0 |
| 4 22 1 0 0 0 0 |
| 4 54 1 0 0 0 0 |
| 5 23 1 0 0 0 0 |
| 5 26 1 0 0 0 0 |
| 6 24 1 0 0 0 0 |
| 6 28 1 0 0 0 0 |
| 7 25 2 0 0 0 0 |
| 8 26 2 0 0 0 0 |
| 9 28 2 0 0 0 0 |
| 10 35 1 0 0 0 0 |
| 10 61 1 0 0 0 0 |
| 11 36 1 0 0 0 0 |
| 11 62 1 0 0 0 0 |
| 12 39 1 0 0 0 0 |
| 12 63 1 0 0 0 0 |
| 13 40 1 0 0 0 0 |
| 13 64 1 0 0 0 0 |
| 14 41 1 0 0 0 0 |
| 14 65 1 0 0 0 0 |
| 15 42 1 0 0 0 0 |
| 15 66 1 0 0 0 0 |
| 16 43 1 0 0 0 0 |
| 16 67 1 0 0 0 0 |
| 17 44 1 0 0 0 0 |
| 17 68 1 0 0 0 0 |
| 18 45 1 0 0 0 0 |
| 18 69 1 0 0 0 0 |
| 19 20 1 0 0 0 0 |
| 19 21 1 0 0 0 0 |
| 19 46 1 0 0 0 0 |
| 20 22 1 0 0 0 0 |
| 20 47 1 0 0 0 0 |
| 21 24 1 0 0 0 0 |
| 21 48 1 0 0 0 0 |
| 22 23 1 0 0 0 0 |
| 22 49 1 0 0 0 0 |
| 23 50 1 0 0 0 0 |
| 24 51 1 0 0 0 0 |
| 24 52 1 0 0 0 0 |
| 25 27 1 0 0 0 0 |
| 26 29 1 0 0 0 0 |
| 27 31 2 0 0 0 0 |
| 27 32 1 0 0 0 0 |
| 28 30 1 0 0 0 0 |
| 29 33 2 0 0 0 0 |
| 29 34 1 0 0 0 0 |
| 30 37 2 0 0 0 0 |
| 30 38 1 0 0 0 0 |
| 31 36 1 0 0 0 0 |
| 31 55 1 0 0 0 0 |
| 32 35 2 0 0 0 0 |
| 32 56 1 0 0 0 0 |
| 33 41 1 0 0 0 0 |
| 33 57 1 0 0 0 0 |
| 34 40 2 0 0 0 0 |
| 34 58 1 0 0 0 0 |
| 35 39 1 0 0 0 0 |
| 36 39 2 0 0 0 0 |
| 37 44 1 0 0 0 0 |
| 37 59 1 0 0 0 0 |
| 38 43 2 0 0 0 0 |
| 38 60 1 0 0 0 0 |
| 40 42 1 0 0 0 0 |
| 41 42 2 0 0 0 0 |
| 43 45 1 0 0 0 0 |
| 44 45 2 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 10349127 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 1.2 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 28 |
| 43 |
| 16 |
| 57 |
| 36 |
| 7 |
| 30 |
| 26 |
| 60 |
| 46 |
| 21 |
| 44 |
| 48 |
| 33 |
| 22 |
| 35 |
| 58 |
| 32 |
| 37 |
| 50 |
| 24 |
| 14 |
| 11 |
| 6 |
| 39 |
| 4 |
| 3 |
| 47 |
| 13 |
| 8 |
| 53 |
| 62 |
| 17 |
| 61 |
| 55 |
| 29 |
| 54 |
| 51 |
| 2 |
| 25 |
| 20 |
| 41 |
| 27 |
| 45 |
| 38 |
| 31 |
| 59 |
| 19 |
| 42 |
| 34 |
| 10 |
| 9 |
| 5 |
| 52 |
| 12 |
| 56 |
| 18 |
| 23 |
| 49 |
| 40 |
| 15 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 62 |
| 1 -0.56 |
| 10 -0.53 |
| 11 -0.53 |
| 12 -0.53 |
| 13 -0.53 |
| 14 -0.53 |
| 15 -0.53 |
| 16 -0.53 |
| 17 -0.53 |
| 18 -0.53 |
| 19 0.28 |
| 2 -0.43 |
| 20 0.28 |
| 21 0.28 |
| 22 0.28 |
| 23 0.56 |
| 24 0.28 |
| 25 0.63 |
| 26 0.63 |
| 27 0.09 |
| 28 0.63 |
| 29 0.09 |
| 3 -0.68 |
| 30 0.09 |
| 31 -0.15 |
| 32 -0.15 |
| 33 -0.15 |
| 34 -0.15 |
| 35 0.08 |
| 36 0.08 |
| 37 -0.15 |
| 38 -0.15 |
| 39 0.08 |
| 4 -0.68 |
| 40 0.08 |
| 41 0.08 |
| 42 0.08 |
| 43 0.08 |
| 44 0.08 |
| 45 0.08 |
| 5 -0.43 |
| 53 0.4 |
| 54 0.4 |
| 55 0.15 |
| 56 0.15 |
| 57 0.15 |
| 58 0.15 |
| 59 0.15 |
| 6 -0.43 |
| 60 0.15 |
| 61 0.45 |
| 62 0.45 |
| 63 0.45 |
| 64 0.45 |
| 65 0.45 |
| 66 0.45 |
| 67 0.45 |
| 68 0.45 |
| 69 0.45 |
| 7 -0.57 |
| 8 -0.57 |
| 9 -0.57 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 11.2 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 21 |
| 1 1 acceptor |
| 1 10 donor |
| 1 11 donor |
| 1 12 donor |
| 1 13 donor |
| 1 14 donor |
| 1 15 donor |
| 1 16 donor |
| 1 17 donor |
| 1 18 donor |
| 1 3 acceptor |
| 1 3 donor |
| 1 4 acceptor |
| 1 4 donor |
| 1 7 acceptor |
| 1 8 acceptor |
| 1 9 acceptor |
| 6 1 19 20 21 22 23 rings |
| 6 27 31 32 35 36 39 rings |
| 6 29 33 34 40 41 42 rings |
| 6 30 37 38 43 44 45 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 45 |
|
|
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> |
| 5 |
|
|
| > <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> |
| 1001 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 009DEA4700000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 126.2365 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 106.634 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 12422481 6 16558766623448404021 |
| 12633046 712 18187941623806815121 |
| 13383661 66 17468199289446274411 |
| 13782708 43 18260263062149158310 |
| 18603816 31 18409453587388281115 |
| 19246450 95 17771360677163011913 |
| 208703 8 18202561791583034838 |
| 46194498 28 16299532624248292196 |
| 484985 159 18270953558019142815 |
| 5104073 3 17060061505128364776 |
| 563151 40 17534325757456068509 |
| 6700243 42 16807021058800210779 |
| 9896288 288 17555190051602663336 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 820.43 |
| 18.12 |
| 4.43 |
| 3.39 |
| 21.21 |
| 0.01 |
| -0.26 |
| -18.43 |
| -0.06 |
| 4.66 |
| 1.74 |
| -4.97 |
| -0.08 |
| -1.27 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1796.492 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 437 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
