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Showing structure for CHEM025043: Avocadene
158573 -OEChem-09042103223D 54 53 0 1 0 0 0 0 0999 V2000 -5.2418 1.6416 0.2408 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0682 1.0907 -0.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8322 -0.9370 0.6312 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2032 -0.1025 -0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4971 0.2122 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0606 0.1438 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3562 -0.1021 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7657 -0.0533 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6585 0.1514 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0426 0.2313 0.2020 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9491 -0.0322 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2556 -0.4616 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 0.1869 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5064 0.0095 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5724 -0.1977 0.3011 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7737 0.1526 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6267 -1.2394 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0669 -0.0154 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3085 0.1454 0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2101 -0.8242 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2203 -1.1497 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1655 0.5116 -1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4741 1.2623 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5264 -0.3918 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0461 -0.5030 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 1.1786 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7521 -1.1040 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7447 0.5647 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3516 0.5356 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 -1.1382 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 1.1739 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6842 -0.5176 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9388 -0.1272 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9657 -1.0444 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9454 0.6648 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0589 -1.5404 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3573 -0.1111 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2176 -0.5179 1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1970 1.1952 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5280 0.7479 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5031 -0.9808 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4247 -0.2011 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7712 1.1387 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7505 -0.5913 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3034 -2.2466 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8472 -1.2127 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5228 2.0301 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0931 0.7327 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0585 -0.9966 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3990 1.7460 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4775 1.1142 0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4832 -1.6140 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0900 -0.6441 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0887 -1.8071 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 47 1 0 0 0 0 2 15 1 0 0 0 0 2 50 1 0 0 0 0 3 17 1 0 0 0 0 3 52 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 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 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 51 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 158573 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 49 64 12 6 39 15 16 68 37 32 11 57 69 54 24 50 13 47 2 46 34 28 44 29 43 38 52 21 45 5 51 4 25 9 35 23 42 26 58 18 55 14 7 63 53 22 19 17 65 61 66 31 48 33 27 10 20 41 56 60 62 67 8 30 59 3 36 40 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 10 0.28 15 0.28 17 0.28 18 0.14 19 -0.29 2 -0.68 20 -0.3 3 -0.68 47 0.4 50 0.4 51 0.15 52 0.4 53 0.15 54 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 20 hydrophobe 1 3 acceptor 1 3 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00026B6D00000001 > <PUBCHEM_MMFF94_ENERGY> 14.9664 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.534 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 12973888105322390325 14202775 3 18113623382892765834 14251764 18 17894347774469002307 14251764 46 18113617889480958522 14251920 1 18410573985151470627 15061470 23 18260545619837883828 15510794 2 18412267225228505646 155225 1 12175625074574173595 18335252 98 18060140921092523030 21095086 128 17894347774769760530 21362267 2 17059757993529430496 21362267 20 17894912966491617714 21362267 313 18263358089203644576 22224240 67 17675924308895602082 232437 2 18187364329400791674 23521765 1 18341895195152355684 23528940 14 18338519755588069563 23581129 1 18409448089539575814 33684 2 18408040715246840254 59521270 166 16370717125087755647 67123 10 18410575093880754492 8209 1 18187083958019523644 9663363 56 17489870432750465929 > <PUBCHEM_SHAPE_MULTIPOLES> 393.98 43.42 0.92 0.77 36.51 0.07 -0.03 -7.9 6.15 -1.52 0.06 0.26 -0.04 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 720.042 > <PUBCHEM_SHAPE_VOLUME> 249.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025043: Avocadene
