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Showing structure for CDB006353 (11-Nor-9-carboxy-THC)
44814488 -OEChem-12292200373D 53 55 0 1 0 0 0 0 0999 V2000 0.0273 2.2709 0.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1469 -2.4154 -0.8739 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7444 -1.7890 1.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 -3.1350 -0.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 1.3879 0.0971 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2569 2.5704 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 0.1009 -0.5683 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6778 1.6196 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2408 -0.0972 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5786 0.4644 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6257 -1.0587 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 0.9930 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 3.8204 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0412 2.9584 -1.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9227 -0.8766 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 -1.3334 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8381 0.8282 0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 -0.4143 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7463 -1.4931 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7567 -2.0674 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8772 -0.5809 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 -0.3109 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3473 -0.5565 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3327 -0.3031 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7645 -0.5825 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 1.2106 1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6416 0.2357 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0868 2.5523 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 1.6987 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8474 0.6326 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5076 0.4931 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2786 -2.0780 -0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6528 4.2428 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9277 3.5897 1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9718 4.6023 0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 2.1515 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 3.2418 -2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 3.8062 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3948 1.6824 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2429 -2.4540 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 -1.5986 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0877 0.0800 1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6784 -0.9532 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 0.7248 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4767 -3.1612 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5847 0.0985 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4489 -1.5904 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3271 -2.5624 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2527 0.7370 -1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0842 -0.9414 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8850 -1.6253 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4522 -0.3936 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0563 0.0610 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 16 1 0 0 0 0 2 45 1 0 0 0 0 3 20 1 0 0 0 0 3 48 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 2 0 0 0 0 11 32 1 0 0 0 0 12 17 2 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44814488 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 19 23 21 24 14 18 12 9 5 10 22 11 6 20 15 13 4 17 8 3 16 2 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.36 10 0.14 11 -0.29 12 0.08 15 -0.12 16 0.08 17 -0.15 18 -0.14 19 -0.15 2 -0.53 20 0.71 21 0.14 3 -0.65 32 0.15 39 0.15 4 -0.57 40 0.15 45 0.45 48 0.5 6 0.28 7 0.28 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 donor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 20 anion 3 6 13 14 hydrophobe 4 21 22 23 24 hydrophobe 6 1 5 6 7 9 12 rings 6 5 7 8 10 11 15 rings 6 9 12 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 9 > <PUBCHEM_CONFORMER_ID> 02ABD09800000001 > <PUBCHEM_MMFF94_ENERGY> 66.5532 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.921 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 18201445813525152890 10411042 1 18267583688345962679 10591671 39 18409737244920209886 10595046 47 18261393318023185826 10670039 82 18408881811925484092 10730089 173 18410855439486749214 10906281 52 18126562319895678397 11101153 10 18187933915137279668 11524674 6 16487252179939190166 11963148 33 18411410744009487774 12104220 1 17417820521702142986 12166972 35 17749111123525436572 12236239 1 17967812718084968194 12390115 104 17986678069543004856 12403259 415 17917136231476891160 12788726 201 18261103063199951594 13140716 1 18412820309515382681 13288520 33 18411981364356345497 13422730 43 18334287679264816072 13631057 29 18408319978025295394 13673619 4 18202564003649201216 14117953 113 18271801368059263615 14787075 74 18114178678707406954 14856354 85 18337397126958377943 14955137 171 18267869573916144971 15131766 46 15121221222543840104 15183329 4 18269277868877747998 15685185 35 17316497394921018948 16087824 20 18337951174763412485 16945 1 18269840818166745349 18335252 98 18411425008069845282 18608769 82 18342455954978768394 18681886 176 18335698373757428576 19427546 20 18261672571489507028 19591789 44 18340482395366541229 20028762 73 17914891170146179559 21029758 27 18336261331741498245 21236236 1 18341332202143870384 21267235 1 18410014372767706443 21344244 246 17533227602837276820 21796203 349 17974884888280288395 22182313 1 17845090675720629950 2297311 6 18413390934400762192 23402539 116 18260543416007509555 23559900 14 18339912758228687784 2748010 2 18268689745409049733 283562 15 18335420127736424562 335352 9 18409441480676930805 34797466 226 17846787339160470812 350125 39 18411980239608261696 497634 4 18335420111142280148 5104073 3 18341601612225170552 5265222 85 18202001084330289054 59755656 215 18272368629600414078 7237137 82 18335137570955313596 > <PUBCHEM_SHAPE_MULTIPOLES> 491.01 15.44 3.32 0.95 35.72 1.78 -0.08 -8.13 -0.73 -5.61 -0.24 0.11 0.24 0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 1039.011 > <PUBCHEM_SHAPE_VOLUME> 274.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB006353 (11-Nor-9-carboxy-THC)
