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Showing structure for CHEM041497: 5-hydroxycalamenene
442519 -OEChem-10012103373D 38 39 0 1 0 0 0 0 0999 V2000 2.3995 -2.0520 -0.7003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 0.6698 0.6081 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0301 -0.5559 1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5087 -1.8900 -0.2806 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6478 -1.9087 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 0.5052 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 0.9491 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 -0.7525 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1078 -3.2923 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8245 1.6021 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8482 -0.8716 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7967 1.0725 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7927 2.2119 -1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1897 1.4596 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7005 0.2241 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1015 2.6289 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6472 1.5247 1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1031 -0.5211 1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5659 -0.5251 2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9624 -1.7007 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3906 -2.5840 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5357 -2.3507 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1999 0.1310 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 -3.5211 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 -4.0496 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6689 -3.4360 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 2.5685 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2439 0.1056 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9794 1.7680 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3464 1.4462 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7869 2.0779 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7832 3.0659 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4338 2.4817 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 0.1171 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1964 3.1599 -0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7247 3.3276 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0980 2.3125 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -1.9381 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 14 2 0 0 0 0 10 27 1 0 0 0 0 11 15 2 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 442519 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.53 10 -0.15 11 0.08 14 -0.14 15 -0.15 16 0.14 2 0.14 27 0.15 34 0.15 38 0.45 4 0.14 6 -0.14 8 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 donor 3 7 12 13 hydrophobe 6 2 3 4 5 6 8 rings 6 6 8 10 11 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 17 > <PUBCHEM_CONFORMER_ID> 0006C09700000002 > <PUBCHEM_MMFF94_ENERGY> 50.3677 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.321 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18338792304244748791 10608611 8 18408885156798127001 10871710 139 17105948712465270052 10967382 1 18267870480043597978 11132069 177 17766566029176514888 11680986 33 18411984650407435602 12138202 97 18190163749791341381 12403259 226 18117839906557040911 12730499 353 18116993279042331493 13140716 1 18410582777044698987 13380535 76 18339912813983582456 13464514 151 17469313743401955021 13897977 150 18410576158758356833 14614273 12 18124594442588207840 14817 1 11070121113117212405 15219456 202 18408890663098960561 15490181 7 18409448124179220442 15852999 172 18056452110804547984 16945 1 18196100953530359386 18186145 218 18265891359340720869 193761 8 18341050838810195342 20871998 184 18119531191690232889 21041028 32 16969716486115755401 21160774 45 17836925968307205486 21501502 16 18338788026330740714 21524375 3 18261667082673672603 21947302 44 18340198605275967944 22182313 1 18335995267181408991 22802520 49 18261961743268742097 2334 1 18339648952562329186 23419403 2 15379753738227025518 23526113 38 17901954032669810859 23559900 14 18057906774344037220 238 59 17829856907858412181 25 1 18047471115161279389 257057 1 17186430244819271363 2748010 2 18337967764886771987 3323516 105 18192993712844235493 5255222 1 18126289889586907936 77492 1 17060340678366302625 7832392 63 17550382934757127985 81228 2 17904758130701654547 84936 182 18060128804542155161 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 4.59 3.28 1.02 0.26 1.54 -0.03 -2.84 0.08 0.47 0.66 -0.48 -0.14 1.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 677.401 > <PUBCHEM_SHAPE_VOLUME> 183.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM041497: 5-hydroxycalamenene
