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Showing structure for CDB000313 (alpha-Gurjunene)
15560276 -OEChem-10012104093D 39 41 0 1 0 0 0 0 0999 V2000 -0.8540 0.2585 -0.7563 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1241 0.4463 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6745 -0.9397 -0.3478 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4334 0.5742 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2467 -1.8918 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2782 -0.4735 0.5577 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2682 -1.9034 -0.0284 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3143 1.0675 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9821 0.8353 1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 -2.7046 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 1.7652 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 0.1858 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3957 1.6866 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5267 -1.9694 -1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5778 3.0631 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8861 0.5003 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2028 -1.4538 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0742 -2.5937 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.4423 1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9653 -0.5325 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1051 -2.4445 0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2335 0.7896 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2324 2.1595 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4185 0.7447 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7758 0.3677 2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 0.6030 1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1057 1.9206 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 -3.3554 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 -3.3846 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2479 -0.0791 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2619 -0.1158 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1736 2.2209 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 2.0889 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 -3.0118 -1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7016 -1.5484 -2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 -1.4436 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 3.8111 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 2.9803 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2645 3.4286 -1.4325 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 16 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 11 2 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 13 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> 15560276 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.06 11 -0.28 13 0.14 15 0.14 16 0.1 17 0.1 2 -0.19 3 -0.19 4 -0.18 5 0.09 6 0.14 8 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 2 8 9 hydrophobe 5 4 6 11 12 13 rings 7 1 3 4 5 6 7 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 00ED6E5400000001 > <PUBCHEM_MMFF94_ENERGY> 41.9433 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.248 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18337101276735962213 12382932 28 18408878546985623704 12423570 1 13950831274084356853 12524768 44 18341614750493152815 13140716 1 18409722959141565258 13172582 1 18335408106449926048 13380535 76 18338788017925526423 14817 1 12332200070445281606 15076042 46 17834961145465722784 15490181 8 18267591384330920407 15852999 172 18269254898194942515 161256 15 18052819143955512460 16945 1 17917430886811323528 20510252 161 17838056261986795176 20511035 2 18196641015940494938 20588541 1 18410853218498111668 20871998 184 17764593509252744030 2334 1 18337951293855990394 23419403 2 14454554302898626603 23559900 14 18341908420153570428 241688 4 17836647422487719299 2748010 2 18410017623694023975 353137 74 17759271516866634310 528886 8 18338221726477057960 63268167 104 18270115695630136129 7364860 26 18130786720150569461 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 3.59 3.1 1.13 1.28 0.06 -0.04 -1.15 0.18 -0.99 -0.4 0.07 0.13 0.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 649.248 > <PUBCHEM_SHAPE_VOLUME> 173.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000313 (alpha-Gurjunene)
