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Showing structure for FDB017446 (alpha-Corocalene)
5316074 -OEChem-09042109023D 35 36 0 0 0 0 0 0 0999 V2000 0.8234 0.9850 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0691 -0.2022 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3204 0.9216 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3274 -0.1357 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 -0.3851 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1886 -1.3592 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0741 -1.6002 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1697 2.2215 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7465 -1.5004 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9683 1.1011 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 2.2775 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0092 -1.5128 -1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1205 -1.4015 1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 -2.9206 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9256 3.5111 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8182 1.7469 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5504 1.0198 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9209 -0.5059 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0598 -0.3144 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6173 -2.2835 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 -2.4067 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0505 1.1781 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7404 3.2302 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3552 -1.5091 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7428 -0.7090 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5587 -2.4608 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8566 -0.5907 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 -1.3219 2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6736 -2.3469 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 -2.9320 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2906 -3.0981 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 -3.7568 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6049 3.5663 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 3.6146 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2569 4.3762 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 2 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5316074 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.14 10 -0.15 11 -0.15 14 0.14 15 0.14 2 0.03 21 0.15 22 0.15 23 0.15 3 0.14 4 -0.14 5 0.14 6 0.14 7 -0.28 8 -0.14 9 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 6 12 13 hydrophobe 6 1 2 3 5 7 9 rings 6 1 2 4 8 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00511DEA00000001 > <PUBCHEM_MMFF94_ENERGY> 40.8514 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.246 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18050286161133221784 11578080 2 17344883383018742025 11680986 33 18411132507278842817 12553582 1 18411704296074771950 12759256 9 18194116549890756699 13140716 1 18266178327311318298 14251717 144 17980191208431097823 14790565 3 17976844277609183461 14817 1 12259261350818004255 15042514 8 17905331732374533883 15309172 13 17545041962619918921 16945 1 18266458891564908266 193761 8 18410573985341913857 19591789 44 17399811878417071234 19868273 325 18337390448257007709 20510252 161 17406826285840106064 20645476 183 16891208100186409182 20645477 70 17975682102988229567 20871998 184 18055074259452496663 21501502 16 18339079272648278078 22802520 49 18197783202263311490 23184049 29 18265045830567044658 2334 1 18410292493153269802 23388829 49 18199179766598038789 23419403 2 17177089090762082348 23526113 38 18115568436120577271 23530152 11 17473545132085581884 23559900 14 17334207928626251598 23598291 2 17843133751350508223 23728640 28 17472690334741573259 257057 1 18339626859255807342 2748010 2 18340199704961435236 3091708 16 9067958808489636192 34934 24 18338510850632228065 54173680 148 18049165471090547434 6338986 31 18269816701476933703 7364860 26 18196092363675018417 77492 1 17486787543268205299 81228 2 18193550065100181697 8809292 202 18048321046118236938 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 4.54 3.63 0.84 0.68 1.86 0.01 -3.43 0.08 -1.36 0.04 0.62 -0.31 0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 649.702 > <PUBCHEM_SHAPE_VOLUME> 170 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB017446 (alpha-Corocalene)
