| 44259 |
| -OEChem-10052115113D |
|
|
| 61 68 0 1 0 0 0 0 0999 V2000 |
| 1.0062 -1.8861 1.7744 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8309 -1.5858 -0.6276 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5061 2.5010 -0.3836 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6026 0.0691 0.5964 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.9290 -1.5419 0.5465 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.3058 -1.8286 -1.9654 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7953 4.0928 -0.5013 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0824 -1.2137 1.1146 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 2.7349 -2.1610 0.0680 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 0.0507 -2.5145 0.9512 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 1.7605 -2.7709 -0.9444 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 0.6047 -3.3962 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3307 0.5719 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8740 -0.1904 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1351 1.9766 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0915 0.5595 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3817 1.2164 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0539 -1.0045 2.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2895 -1.8040 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5405 2.3465 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0448 2.6868 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2052 1.9314 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0018 -0.5916 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.3534 4.1195 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.7832 1.3913 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3349 2.8214 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1452 3.6067 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9608 -3.0445 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4035 -0.6918 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4400 -2.4902 -2.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5278 -2.5558 -1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3387 2.6486 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5302 3.7487 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3406 -3.0893 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.0555 -1.9274 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.1308 -3.0065 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.4831 -3.1853 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2594 -3.5980 -1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.1945 -3.7882 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0222 -4.2885 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.6651 -0.2560 3.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.1641 -1.9330 2.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.0586 -0.7058 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1149 -1.4391 -2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0796 4.7768 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.9221 4.4609 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.4659 0.5629 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5270 4.4820 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4186 -3.9686 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3569 4.9164 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.0039 0.1902 -0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3115 -1.8294 -3.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5655 -2.6637 -2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.8630 -3.4285 -3.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.6803 -3.4912 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5151 -2.1423 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.0346 -2.7380 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.4195 2.7586 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9715 4.7215 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.8566 -4.0450 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.1304 -1.9734 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 8 1 0 0 0 0 |
| 1 10 1 0 0 0 0 |
| 2 9 1 0 0 0 0 |
| 2 31 1 0 0 0 0 |
| 3 26 2 0 0 0 0 |
| 4 8 1 0 0 0 0 |
| 4 13 1 0 0 0 0 |
| 4 17 1 0 0 0 0 |
| 5 10 1 0 0 0 0 |
| 5 14 1 0 0 0 0 |
| 5 19 1 0 0 0 0 |
| 6 11 1 0 0 0 0 |
| 6 30 1 0 0 0 0 |
| 6 44 1 0 0 0 0 |
| 7 24 1 0 0 0 0 |
| 7 26 1 0 0 0 0 |
| 7 50 1 0 0 0 0 |
| 8 9 1 0 0 0 0 |
| 8 18 1 0 0 0 0 |
| 9 11 1 0 0 0 0 |
| 9 36 1 0 0 0 0 |
| 10 12 1 0 0 0 0 |
| 10 37 1 0 0 0 0 |
| 11 12 1 0 0 0 0 |
| 11 38 1 0 0 0 0 |
| 12 39 1 0 0 0 0 |
| 12 40 1 0 0 0 0 |
| 13 14 2 0 0 0 0 |
| 13 15 1 0 0 0 0 |
| 14 16 1 0 0 0 0 |
| 15 20 1 0 0 0 0 |
| 15 21 2 0 0 0 0 |
| 16 22 2 0 0 0 0 |
| 16 23 1 0 0 0 0 |
| 17 20 1 0 0 0 0 |
| 17 25 2 0 0 0 0 |
| 18 41 1 0 0 0 0 |
| 18 42 1 0 0 0 0 |
| 18 43 1 0 0 0 0 |
| 19 23 1 0 0 0 0 |
| 19 28 2 0 0 0 0 |
| 20 27 2 0 0 0 0 |
| 21 22 1 0 0 0 0 |
| 21 24 1 0 0 0 0 |
| 22 26 1 0 0 0 0 |
| 23 29 2 0 0 0 0 |
| 24 45 1 0 0 0 0 |
| 24 46 1 0 0 0 0 |
| 25 32 1 0 0 0 0 |
| 25 47 1 0 0 0 0 |
| 27 33 1 0 0 0 0 |
| 27 48 1 0 0 0 0 |
| 28 34 1 0 0 0 0 |
| 28 49 1 0 0 0 0 |
| 29 35 1 0 0 0 0 |
| 29 51 1 0 0 0 0 |
| 30 52 1 0 0 0 0 |
| 30 53 1 0 0 0 0 |
| 30 54 1 0 0 0 0 |
| 31 55 1 0 0 0 0 |
| 31 56 1 0 0 0 0 |
| 31 57 1 0 0 0 0 |
| 32 33 2 0 0 0 0 |
| 32 58 1 0 0 0 0 |
| 33 59 1 0 0 0 0 |
| 34 35 2 0 0 0 0 |
| 34 60 1 0 0 0 0 |
| 35 61 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 44259 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 0.8 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 2 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 41 |
| 1 -0.56 |
| 10 0.54 |
| 11 0.27 |
| 13 -0.05 |
| 14 -0.05 |
| 15 -0.01 |
| 16 -0.01 |
| 17 -0.15 |
| 19 -0.15 |
| 2 -0.56 |
| 21 -0.14 |
| 22 0.09 |
| 24 0.44 |
| 25 -0.15 |
| 26 0.54 |
| 27 -0.15 |
| 28 -0.15 |
| 29 -0.15 |
| 3 -0.57 |
| 30 0.27 |
| 31 0.28 |
| 32 -0.15 |
| 33 -0.15 |
| 34 -0.15 |
| 35 -0.15 |
| 4 -0.04 |
| 44 0.36 |
| 47 0.15 |
| 48 0.15 |
| 49 0.15 |
| 5 -0.04 |
| 50 0.37 |
| 51 0.15 |
| 58 0.15 |
| 59 0.15 |
| 6 -0.9 |
| 60 0.15 |
| 61 0.15 |
| 7 -0.73 |
| 8 0.54 |
| 9 0.28 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 3.2 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 16 |
| 1 1 acceptor |
| 1 2 acceptor |
| 1 3 acceptor |
| 1 4 cation |
| 1 5 cation |
| 1 6 cation |
| 1 6 donor |
| 1 7 donor |
| 5 4 13 15 17 20 rings |
| 5 5 14 16 19 23 rings |
| 5 7 21 22 24 26 rings |
| 6 1 8 9 10 11 12 rings |
| 6 13 14 15 16 21 22 rings |
| 6 17 20 25 27 32 33 rings |
| 6 19 23 28 29 34 35 rings |
| 7 1 4 5 8 10 13 14 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 35 |
|
|
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> |
| 4 |
|
|
| > <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> |
| 2 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 0000ACE300000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 150.9392 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 82.321 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10006869 2 18192977430048242449 |
| 10675989 125 18116975734058352527 |
| 10967382 1 17975693110535527313 |
| 1100329 8 18192425269095107121 |
| 11513181 2 18272651293897898934 |
| 11578080 2 14542896738229100985 |
| 12107698 1 18410007736901088530 |
| 12553582 1 17905037054636895016 |
| 12788726 201 17973444592372846576 |
| 13140716 1 18336812109467875048 |
| 1361 2 17764589120123130663 |
| 140371 6 17912647908557978048 |
| 14223421 5 18410011048273037305 |
| 14790565 3 17976263761692916401 |
| 15081414 286 18193002732312493419 |
| 15274700 242 17472959075968393800 |
| 15324884 4 17915726605703796962 |
| 19319366 153 17246380481127501952 |
| 19591789 44 17543631284974924425 |
| 20028762 73 17189823874901015719 |
| 20600515 1 17833806301858727658 |
| 20642791 35 18335984190719319587 |
| 20764821 26 18337393738355151821 |
| 20775438 99 17981576326899534559 |
| 20905425 154 18410858784438123660 |
| 23558518 356 18260551112768570489 |
| 23559900 14 18341608157977173528 |
| 3178227 256 17833848079623619217 |
| 3298306 158 18196941195531499868 |
| 34934 24 17760644063876091504 |
| 350125 39 18336261322993730600 |
| 4280585 95 18195246608017376078 |
| 59755656 215 18264775544127527980 |
| 6823239 73 18342458084960553610 |
| 70251023 43 18410022030499619523 |
| 9709674 26 18411134719060191657 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 682.75 |
| 8.17 |
| 6.03 |
| 1.39 |
| 3.1 |
| 3.5 |
| 0.46 |
| -0.18 |
| 0.1 |
| -0.24 |
| 1.53 |
| -0.97 |
| -1.53 |
| 1.05 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1573.044 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 348.3 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
