| 46880136 |
| -OEChem-10052115143D |
|
|
| 62 68 0 1 0 0 0 0 0999 V2000 |
| 7.3214 -0.6833 1.7999 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5057 0.4354 0.1979 N 0 0 3 0 0 0 0 0 0 0 0 0 |
| -7.2130 -1.5445 -0.7272 N 0 0 1 0 0 0 0 0 0 0 0 0 |
| 0.9286 1.2188 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.8615 -0.1413 -0.0672 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5790 2.9771 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0328 -4.6770 -0.3001 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.0904 -0.5660 1.1020 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -7.6752 -0.1739 -0.3833 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -7.5558 -0.1285 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.5314 0.7902 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2045 -1.8787 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.1993 0.8499 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.3055 -2.5100 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7569 1.6737 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3121 0.4469 1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4275 2.0944 -0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9826 0.8674 1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.5402 1.6911 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.1353 2.1352 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1378 3.4502 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2573 1.6538 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0388 0.5229 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1304 -0.5418 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5794 3.8015 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.4720 0.5456 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4374 -1.9485 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.2082 -0.0882 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.1298 1.2017 -1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.1450 -2.4609 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0273 -2.7987 0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.6024 -0.0660 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.5240 1.2241 -1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.2603 0.5900 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4148 -3.8199 -1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3473 -4.1426 0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.6507 -0.6476 2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.6425 0.1049 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.6937 0.8784 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.2097 -0.8311 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.8354 1.8363 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2135 0.6059 -1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.2582 -2.1740 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.5422 -2.6860 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.9233 -3.5060 -1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.8436 -2.5770 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.0253 -2.2429 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4166 2.0134 -1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6092 -0.1936 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1010 2.7323 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.3076 0.5483 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5973 4.2421 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7913 4.8829 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.7017 -0.5969 1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5755 1.6959 -1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4785 -1.8341 -2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.4763 -2.4384 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.0363 1.7335 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.3461 0.6106 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9623 -4.2693 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0512 -4.8473 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.7069 -1.0862 2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 32 1 0 0 0 0 |
| 1 62 1 0 0 0 0 |
| 2 8 1 0 0 0 0 |
| 2 11 1 0 0 0 0 |
| 2 13 1 0 0 0 0 |
| 3 9 1 0 0 0 0 |
| 3 12 1 0 0 0 0 |
| 3 14 1 0 0 0 0 |
| 4 5 1 0 0 0 0 |
| 4 20 1 0 0 0 0 |
| 4 22 1 0 0 0 0 |
| 5 24 2 0 0 0 0 |
| 6 22 1 0 0 0 0 |
| 6 25 2 0 0 0 0 |
| 7 35 2 0 0 0 0 |
| 7 36 1 0 0 0 0 |
| 8 10 1 0 0 0 0 |
| 8 12 1 0 0 0 0 |
| 8 37 1 0 0 0 0 |
| 9 10 1 0 0 0 0 |
| 9 11 1 0 0 0 0 |
| 9 38 1 0 0 0 0 |
| 10 39 1 0 0 0 0 |
| 10 40 1 0 0 0 0 |
| 11 41 1 0 0 0 0 |
| 11 42 1 0 0 0 0 |
| 12 43 1 0 0 0 0 |
| 12 44 1 0 0 0 0 |
| 13 15 2 0 0 0 0 |
| 13 16 1 0 0 0 0 |
| 14 45 1 0 0 0 0 |
| 14 46 1 0 0 0 0 |
| 14 47 1 0 0 0 0 |
| 15 17 1 0 0 0 0 |
| 15 48 1 0 0 0 0 |
| 16 18 2 0 0 0 0 |
| 16 49 1 0 0 0 0 |
| 17 19 2 0 0 0 0 |
| 17 50 1 0 0 0 0 |
| 18 19 1 0 0 0 0 |
| 18 51 1 0 0 0 0 |
| 19 20 1 0 0 0 0 |
| 20 21 2 0 0 0 0 |
| 21 25 1 0 0 0 0 |
| 21 52 1 0 0 0 0 |
| 22 23 2 0 0 0 0 |
| 23 24 1 0 0 0 0 |
| 23 26 1 0 0 0 0 |
| 24 27 1 0 0 0 0 |
| 25 53 1 0 0 0 0 |
| 26 28 2 0 0 0 0 |
| 26 29 1 0 0 0 0 |
| 27 30 2 0 0 0 0 |
| 27 31 1 0 0 0 0 |
| 28 32 1 0 0 0 0 |
| 28 54 1 0 0 0 0 |
| 29 33 2 0 0 0 0 |
| 29 55 1 0 0 0 0 |
| 30 35 1 0 0 0 0 |
| 30 56 1 0 0 0 0 |
| 31 36 2 0 0 0 0 |
| 31 57 1 0 0 0 0 |
| 32 34 2 0 0 0 0 |
| 33 34 1 0 0 0 0 |
| 33 58 1 0 0 0 0 |
| 34 59 1 0 0 0 0 |
| 35 60 1 0 0 0 0 |
| 36 61 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 46880136 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 0.8 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 7 |
| 20 |
| 16 |
| 17 |
| 13 |
| 14 |
| 19 |
| 6 |
| 10 |
| 3 |
| 11 |
| 9 |
| 18 |
| 2 |
| 4 |
| 12 |
| 5 |
| 8 |
| 15 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 50 |
| 1 -0.53 |
| 11 0.37 |
| 12 0.27 |
| 13 0.1 |
| 14 0.27 |
| 15 -0.15 |
| 16 -0.15 |
| 17 -0.15 |
| 18 -0.15 |
| 19 0.03 |
| 2 -0.84 |
| 20 -0.06 |
| 21 -0.14 |
| 22 -0.03 |
| 23 -0.05 |
| 24 0.23 |
| 25 0.38 |
| 26 0.05 |
| 27 0.05 |
| 28 -0.15 |
| 29 -0.15 |
| 3 -0.81 |
| 30 -0.15 |
| 31 -0.15 |
| 32 0.08 |
| 33 -0.15 |
| 34 -0.15 |
| 35 0.16 |
| 36 0.16 |
| 4 0.6 |
| 48 0.15 |
| 49 0.15 |
| 5 -0.71 |
| 50 0.15 |
| 51 0.15 |
| 52 0.15 |
| 53 0.06 |
| 54 0.15 |
| 55 0.15 |
| 56 0.15 |
| 57 0.15 |
| 58 0.15 |
| 59 0.15 |
| 6 -0.58 |
| 60 0.15 |
| 61 0.15 |
| 62 0.45 |
| 7 -0.62 |
| 8 0.37 |
| 9 0.27 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 5 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 12 |
| 1 1 donor |
| 1 2 cation |
| 1 3 cation |
| 1 5 acceptor |
| 1 6 acceptor |
| 1 7 acceptor |
| 5 4 5 22 23 24 rings |
| 6 13 15 16 17 18 19 rings |
| 6 26 28 29 32 33 34 rings |
| 6 4 6 20 21 22 25 rings |
| 6 7 27 30 31 35 36 rings |
| 7 2 3 8 9 10 11 12 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 36 |
|
|
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> |
| 2 |
|
|
| > <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> |
| 3 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 02CB558800000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 134.0053 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 61.031 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10050765 1 18122346778749602452 |
| 11135926 11 18412252935202100535 |
| 11421498 54 17632020737222385832 |
| 11719270 70 18408322185923497450 |
| 11828422 8 13625823819191234678 |
| 11963148 33 18408878534185832074 |
| 12120059 20 18337684095577990475 |
| 12202916 173 18187079576994860890 |
| 1361 2 18411422795803043939 |
| 1361 4 18341613694775886047 |
| 13636023 20 18336825277916349384 |
| 13692114 37 18341887558775077650 |
| 13782708 43 17967529064985163393 |
| 13811026 1 18338513037271657287 |
| 13911987 19 18190765153262756108 |
| 14068700 675 18342178894775381353 |
| 14118638 360 18202003171151722801 |
| 1454969 45 18408890654762194388 |
| 15064981 113 14490474132028595755 |
| 15183329 4 18113612418199006505 |
| 15347590 135 18060412496254169200 |
| 15483637 11 18049446138904180483 |
| 15510800 12 18041575671426295323 |
| 17492 89 18122063092238871478 |
| 20028762 73 18343305902999251966 |
| 20771845 140 18131344194844075830 |
| 21197605 99 18411698769195589074 |
| 22149856 69 18271536281822932576 |
| 22224240 67 18342454863951340104 |
| 22311459 1 18410858775938308128 |
| 22956985 138 17902223413747188082 |
| 23522609 53 18118154470089706501 |
| 23559900 14 17968661661184286137 |
| 23569917 315 18340209592842223390 |
| 23569943 247 17556605157406536310 |
| 24771750 20 18044668730537213484 |
| 24893989 43 17701541942387001055 |
| 25222932 49 18342457040993428919 |
| 25223398 141 14563398248624701064 |
| 255183 451 18127703629739179542 |
| 2838139 119 8430314624458848931 |
| 3178227 256 18412546539462055088 |
| 45266715 3 17676773067780740986 |
| 50009960 94 17753034008988562898 |
| 5912855 24 18055924190372992569 |
| 59755656 215 18408326592027043622 |
| 6004065 56 18412544349002334600 |
| 6376802 90 17608640622742621140 |
| 7970288 3 18051976914070991959 |
| 99344 41 18412825781551416523 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 705.11 |
| 22.28 |
| 4.58 |
| 1.18 |
| 28.01 |
| 3.65 |
| 0.07 |
| 7.78 |
| -0.19 |
| -3.98 |
| -0.65 |
| -0.39 |
| 0.32 |
| -0.36 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1597.832 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 370.6 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
