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Showing structure for CHEM022364: Drotaverine
1712095 -OEChem-10221901543D 60 62 0 0 0 0 0 0 0999 V2000 5.9743 -0.1285 0.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3261 1.8521 -0.9715 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8852 1.2149 1.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1131 -0.6401 -0.4378 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0923 -1.6987 1.2234 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0812 -2.7551 1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 -1.5215 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 -0.5407 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7682 -2.4132 2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3376 -0.7467 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.3778 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4025 0.5953 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6197 -0.2505 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7921 0.7366 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5206 -0.0810 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 -0.2250 -0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 0.5703 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 -1.1572 -1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1419 0.4338 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 -1.1424 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9835 3.1069 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7583 -0.4983 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9864 -1.2939 -1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9254 -0.5364 -1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1342 4.0715 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3681 2.5074 1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7231 -1.0528 -1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5230 3.4560 1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1248 -0.4850 -1.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 -3.1785 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 -3.5084 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 -1.7858 3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2726 -3.3270 2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0914 -1.8586 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -2.1474 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 1.3873 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1784 0.6353 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 1.2661 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0089 -1.7882 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9625 -1.9369 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0609 -1.5742 -1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 3.0004 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 3.4954 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4215 -2.0519 -1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6589 0.2714 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5637 -0.0965 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4999 -1.2908 -1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 5.0505 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 4.1950 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0428 3.6867 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7487 2.4408 2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7749 2.9216 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1770 -0.6811 -2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7660 -2.1472 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1596 3.5222 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1553 3.0936 2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1620 4.4573 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7194 -0.8235 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1003 0.6090 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6275 -0.7908 -2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 14 1 0 0 0 0 2 21 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 22 1 0 0 0 0 4 27 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 23 2 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 25 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1712095 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 3 6 1 4 2 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.36 10 0.07 11 -0.15 12 -0.15 13 0.08 14 0.08 15 -0.18 16 0.03 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.28 21 0.28 22 0.08 23 -0.15 26 0.28 27 0.28 3 -0.36 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 44 0.15 5 -0.87 6 0.14 7 -0.14 8 0.03 9 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 6 16 17 18 19 22 23 rings 6 5 6 7 8 9 10 rings 6 7 8 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 001A1FDF00000005 > <PUBCHEM_MMFF94_ENERGY> 105.1185 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.704 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17240481417056930878 10411042 1 17827058625487191346 10595046 47 18343018934273897623 10670039 82 17989485187215938369 11135609 187 18116707615844818301 11796584 16 16702302326564005606 12107183 9 17694219972477309523 12236239 1 18342737377661439210 12403259 415 17603574258060830268 12596602 18 18336824299302401175 12788726 201 18201711848390119339 13540713 4 17899148384724323146 13617811 41 17846490461971724421 13685833 64 13183021847405642903 14849402 71 18260559922311068268 15064981 194 18189631603375288543 15183329 4 18335138683468134422 15475509 8 18267882592690013110 1577012 14 18340769230356955643 18681886 176 18060413621435444522 21033648 144 18042116717109446574 21033648 29 16733252534527877732 21049683 118 17315335158846527504 21065198 48 18340482254102327035 21133410 230 14236026951574701667 21315764 119 17560529395988809038 22122407 14 18265351542039374425 23569943 247 18051133593296024186 24771293 8 18340760517124079840 249057 25 18342174462215436241 335352 9 18187367637005820078 34797466 226 16056595525157823240 3552219 110 18411986901867240249 474 4 18260827133157498506 497634 4 18409441467617890791 504579 68 18410292497880695839 5104073 3 17895195571217533144 54446538 1 18341894099487503661 633830 44 18409452492224114558 > <PUBCHEM_SHAPE_MULTIPOLES> 568.35 20.18 3.38 1.66 6.17 4.07 -0.35 3.69 8.82 -2.08 -1.32 1.88 -0.31 -4.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 1193.609 > <PUBCHEM_SHAPE_VOLUME> 320.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022364: Drotaverine
