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Showing structure for FDB004832 (beta-Cubebene)
93081 -OEChem-03252317423D 39 41 0 1 0 0 0 0 0999 V2000 -0.8454 -0.4676 -0.4250 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2007 0.5951 -0.1194 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0361 0.4796 0.7382 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5203 -1.9332 -0.2102 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5366 0.2242 0.4775 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8879 -0.1345 -1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2227 1.2936 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9533 0.7002 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7338 -2.1521 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8779 -1.2458 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6498 1.1277 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 -2.6955 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5984 2.4224 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9678 0.8253 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 0.9605 -1.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2409 1.4811 -0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 0.0926 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3155 -2.3650 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 0.3715 1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3368 -1.0216 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 0.4495 -2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7526 0.0441 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3894 1.4532 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0476 -3.2005 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 -1.9683 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7725 -1.5453 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0675 -1.4449 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3818 2.1724 0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4572 -3.7565 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9694 -2.2955 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5894 -2.6292 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 2.8228 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4827 2.9650 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3977 -0.1370 0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7095 1.5917 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8468 0.8350 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2599 0.0076 -1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 1.7415 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 1.0569 -2.1136 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 4 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 16 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 93081 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.19 13 -0.3 16 0.1 17 0.1 2 -0.19 3 -0.06 32 0.15 33 0.15 4 0.09 5 0.09 6 0.09 7 -0.18 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 11 14 15 hydrophobe 6 1 2 3 6 7 8 rings 7 1 2 3 4 5 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 00016B9900000001 > <PUBCHEM_MMFF94_ENERGY> 37.5907 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.356 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18119808264093460774 12202030 40 14116929427726241045 12423570 1 8141535681429076423 12491281 212 18409733954189283936 13024252 1 13623794051752842967 13140716 1 17978793733378382451 13380535 21 18336558161131612790 13380535 76 18411409609931308234 13764800 53 18338240465350675267 14614273 12 18115014324655768639 14817 1 14563653163786941951 15309172 13 18260552194957715693 15490181 8 18340767018638961707 15534591 1 18202289073838775897 15775835 57 18201438013052510729 15906896 17 18272653458920027119 16945 1 18341897449514320339 1741750 31 18342177765082190720 18186145 218 18339645512309323564 19837323 101 18201443600794023362 20510252 161 18122342651554348618 20671657 1 18335986355224613538 21339142 36 17981876755277011751 21524375 3 18340203003327532924 22802520 49 17987819474191569414 228727 97 18130492090200916053 2334 1 18339641144480414649 23402539 116 18200295736413996820 23419403 2 15509717326779281033 23557571 272 17979924031690815284 23558518 356 18408328765449872267 23559900 14 18343024415855245908 2748010 2 18409456894486796462 276578 36 18268443355460829160 305870 269 18265613178239786504 430814 3 18336554823746617664 53812653 217 17988922305655232319 53812653 8 18272644636972551537 5706482 22 18411414007750680441 6992083 37 18040710394440399332 7364860 26 18056477240742683598 74978 22 18336830891876714284 81228 2 18048326822722493794 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 5.02 2.55 1.19 3.06 1.26 0.35 -2.91 0.08 -1.34 -0.73 -0.05 -0.3 -0.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 646.285 > <PUBCHEM_SHAPE_VOLUME> 175.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB004832 (beta-Cubebene)
