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Showing structure for CHEM042742: 11-Nor-delta9-tetrahydrocannabinol-9-carboxylic acid
107885 -OEChem-09292107533D 53 55 0 1 0 0 0 0 0999 V2000 0.0780 -2.0821 -0.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 2.5314 1.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9802 1.4741 -0.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3169 2.4629 -1.4283 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 -1.3732 1.0018 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5188 -2.1650 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5754 0.1119 0.9709 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5134 -1.4791 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1682 0.2358 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4385 -0.6414 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5683 1.0207 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4824 -0.8454 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8001 -3.6691 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0857 -1.7500 -1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8419 0.6678 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5344 1.4455 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 -0.7208 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4811 0.4881 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8465 1.5725 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7060 1.6394 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 0.6134 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 0.2460 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3803 0.3238 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4024 -0.0724 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8205 -0.0347 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4788 -1.8194 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 0.4477 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8521 -2.5201 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6365 -1.1285 2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7158 -1.2081 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3671 -0.4905 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2264 2.0079 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3969 -4.0307 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3022 -4.2549 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8689 -3.8992 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5796 -2.3011 -2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9117 -0.6934 -1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 -1.9592 -1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2991 -1.5752 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 2.5094 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0672 1.6391 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0268 -0.0183 -1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8522 0.9146 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7593 -0.7702 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6622 3.2581 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5849 1.3430 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4758 -0.3411 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5924 2.1076 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3278 0.6063 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1868 -1.0830 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9365 -0.7293 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5348 -0.3197 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0799 0.9703 -0.2810 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> 107885 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 13 12 43 10 30 38 24 33 40 18 16 20 27 41 35 23 15 21 44 14 11 3 22 29 36 25 7 19 9 28 1 39 17 8 5 31 6 26 34 2 42 4 37 32 > <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> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0001A56D0000000D > <PUBCHEM_MMFF94_ENERGY> 65.1703 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.944 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18335410258017629102 10165383 225 18409449223933558396 10411042 1 17905606606314389586 10673678 19 18261964062530444637 10906281 52 18341060670301429435 11796584 16 13829843638678329285 11963148 33 18410001161802654155 12553582 1 18059557088839641045 12730499 353 18410013230153476811 12788726 201 18060140903607283825 13009979 54 17698999588162100770 13140716 1 18057303179859124539 13533116 47 18201718415210401179 13836976 161 18409445886812138340 13899415 154 17989207062308821097 14114211 68 18336842956481728806 14251764 18 18272368686194104637 14617045 38 18342457054342287359 14787075 74 18408598171905727427 14790565 3 18341898523388617489 14863182 85 17917419883717560830 15183329 4 7925630038472137671 15475509 8 17059795363496227889 15537594 2 17917423229654813951 1601671 61 17988920085214934863 16120349 18 18259982704718792253 17492 89 18051970316768876291 19319366 153 18410566275902290407 21267235 1 18341892931504494410 21344244 181 17417544552752615494 21344244 246 18057618581759121910 21521721 280 18270400610891982121 21623969 137 18408606955430352507 21781051 124 18339934782868571174 220451 1 17917705808781056351 22149856 69 18201445727715354761 23419403 2 14134693378308519034 23522609 53 18269857392699216249 23557571 272 17240760623763005533 23558518 356 17908710531390360033 23559900 14 17981877558356904574 255183 451 17984427330375693630 4073 2 18260553334184515195 42630746 31 18343019965282625295 4325135 7 18113336427315407221 4340502 62 17385441025066045723 474 4 18040155141395426260 5104073 3 17913760627389336579 70251023 43 17700989750973253350 > <PUBCHEM_SHAPE_MULTIPOLES> 491.01 15.56 2.69 1.12 37.12 1.22 -0.09 -3.68 -0.16 -3.98 -0.27 -0.68 0.01 -0.76 > <PUBCHEM_SHAPE_SELFOVERLAP> 1039.517 > <PUBCHEM_SHAPE_VOLUME> 272.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042742: 11-Nor-delta9-tetrahydrocannabinol-9-carboxylic acid
