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Showing structure for FDB030641 (abieta-7,13-dien-18-ol)
102461 -OEChem-10012103513D 53 55 0 1 0 0 0 0 0999 V2000 5.3677 -0.4938 0.6843 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 0.6831 0.2437 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6865 -0.5151 -0.3508 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2494 -0.3517 -0.4110 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6480 0.4481 -0.1996 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3651 2.0156 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 1.0461 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 -1.8562 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8774 2.1885 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9407 0.7777 1.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1369 -0.9712 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 1.4731 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9802 -0.5717 0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8360 -1.3982 -1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 -1.9897 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0651 1.2369 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5736 -1.1967 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4768 -0.2095 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9503 -0.4841 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6616 0.1867 1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5313 -0.0179 -1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 -0.5523 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 0.5662 -1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8897 2.8715 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0745 2.0720 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3392 1.0805 -2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 1.2330 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5861 -1.9908 1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6030 -2.6860 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1545 3.1336 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 2.2721 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9592 0.8934 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 1.6562 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5128 -0.0961 2.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3464 2.4959 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 1.4054 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7683 -1.5582 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 0.1840 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7756 -2.4144 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -1.3886 -2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8880 -1.1999 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6662 -2.9881 0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1181 1.5598 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7325 1.8889 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9137 -2.2261 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1279 -1.5648 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8197 -0.6435 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7253 1.2744 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1710 -0.0402 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6921 -0.1810 1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0008 -0.4727 -2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4849 1.0704 -1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5851 -0.3084 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 47 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 102461 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 75 16 88 45 69 3 12 87 63 9 76 7 83 27 86 43 67 14 21 46 47 72 31 78 81 18 8 65 48 4 82 10 80 74 23 36 49 73 77 11 51 70 59 39 40 41 22 64 19 60 79 57 24 34 53 56 26 84 35 32 71 13 29 52 68 28 62 42 33 5 30 55 38 44 61 6 50 85 37 17 58 25 20 54 66 1 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.68 11 -0.14 13 0.28 15 -0.29 16 0.14 17 -0.15 18 -0.28 19 0.14 42 0.15 45 0.15 47 0.4 5 0.14 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 3 19 20 21 hydrophobe 6 2 3 4 6 7 9 rings 6 2 3 5 8 11 15 rings 6 5 11 12 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0001903D00000002 > <PUBCHEM_MMFF94_ENERGY> 60.3541 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.479 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18261670480351597509 10906281 52 18340502152701347552 10967382 1 18409733988401225156 11471102 20 18410293631219233717 11578080 2 17058081370775756714 11961588 58 17605015748212487684 12236239 1 17846785096733575707 12403259 415 18113615694552528997 12403260 363 18335698325668977268 12592029 89 18260271819392452051 12596602 18 13190351149467521293 12788726 201 18271540740157546528 13140716 1 18265615557567285723 13583140 156 17095531724459701553 13760787 5 18412265056243199133 13862211 1 18409444774099493691 14115302 16 18343024423189347686 14178342 30 18124027928018036448 14790565 3 18341344301431142953 15099037 51 18410012143431733975 15196674 1 18337111280026050447 15536298 74 18341615944499368317 15788980 27 17603581933019798467 16945 1 18338528473247079434 17349148 13 18342735195823152138 17802600 8 18335135384352775013 18186145 218 18334013912525403727 200 152 18060137639748051625 20645477 70 18412267254633510615 20691752 17 17604978381264113554 21033648 29 17386273377154468525 21267235 1 18409457963769875954 21859007 373 17606089884488521188 221357 26 18413672392234858581 231179 274 17530957003935327493 23402539 116 18342167873851492967 23557571 272 16988566775281142480 23558518 356 17466789706938012842 23559900 14 18270965768811813088 2748010 2 18121788488808901362 2871803 45 18408884019005950333 29717793 49 18060699477384208045 3004659 81 18334863814092791092 3060560 45 18334010601216570262 335352 9 18408603664662510062 34934 24 18266740375770123468 350125 39 18409167696990147449 3680242 22 18335424508613512227 4072396 5 18335689525571157786 474 4 17169279328352809604 495365 180 17702377532558393296 4990 188 18202005430093335567 5104073 3 18337676437592584843 633830 44 18410572907747760327 69090 78 18131067155998688143 7164475 11 17988092079908398096 7495541 125 17604158102692575035 9709674 26 18339651143106679870 9971528 1 18131355189543200094 9981440 41 17250622448569884144 9999458 23 18113620105262259230 > <PUBCHEM_SHAPE_MULTIPOLES> 426.3 10.77 1.96 1.16 8.45 0.23 -0.06 -0.68 1.16 -1.2 0.1 -0.1 0.03 -0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 888.324 > <PUBCHEM_SHAPE_VOLUME> 240 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB030641 (abieta-7,13-dien-18-ol)
