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Showing structure for CHEM034713: Phytuberol
15601425 -OEChem-03252318073D 42 44 0 1 0 0 0 0 0999 V2000 -2.5552 -0.2892 1.2766 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5591 0.5292 -1.6437 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 -0.2107 -1.2966 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 0.1487 -0.4021 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0232 -1.3704 -0.1782 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7215 0.7632 0.7487 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5782 0.6150 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 0.0166 0.3865 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0182 -1.8954 0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4203 -1.4509 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 -1.5029 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 -2.2036 -1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0211 0.3900 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 1.7268 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0091 1.4324 1.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4325 1.5270 -1.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 -0.1275 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1503 1.9017 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 1.7103 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 0.3721 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4183 0.4366 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 -2.9888 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2039 -1.5222 1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2146 -1.4127 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 -2.3484 1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 -1.9091 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7386 -1.9928 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0597 -3.2725 -1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7678 -1.9440 -2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 -2.0552 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 2.4342 0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4551 0.7054 2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3285 2.2260 1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7366 1.8817 2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9376 2.0105 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 0.2454 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7967 0.1924 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1290 -1.2182 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 2.2701 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1991 2.1804 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 2.4431 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2032 0.0249 -1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 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 17 1 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15601425 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 45 15 46 25 22 27 28 30 43 26 38 42 35 23 48 41 21 10 32 47 37 36 24 11 34 8 31 44 5 20 2 39 7 13 33 40 19 12 9 29 16 17 1 4 3 18 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.56 10 0.28 13 0.28 14 -0.29 16 -0.07 2 -0.36 3 -0.68 31 0.15 35 0.15 4 0.28 42 0.4 6 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 3 13 17 18 hydrophobe 5 1 4 5 6 10 rings 5 2 4 6 14 16 rings 6 4 5 7 8 9 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 00EE0F1100000006 > <PUBCHEM_MMFF94_ENERGY> 73.4881 > <PUBCHEM_FEATURE_SELFOVERLAP> 41.436 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 17968653826814986211 10948715 1 18188202088135569757 12173636 292 17703801305231229355 12403814 3 18188208818285895937 12592029 89 18115587032996205273 12932764 1 18186806902553766916 13024252 1 14345790552665520461 13140716 1 18333443249222565184 13693222 7 18409442566565041730 13764800 53 18272093785641342561 14142880 1 18335696156858341789 14614273 12 18335415794156562095 14817 1 12131338606381609863 15309172 13 18335145254145260761 15490181 8 17912648995163241035 15534591 1 17488473979045671545 15775835 57 18260270724460419760 16945 1 18261966235867869843 18186145 218 18341619209270586200 18981168 100 18271250417436890266 19837323 101 17632302237325198035 19868273 325 17916299618211237146 200 152 18270667766489568447 20510252 161 18339646766566186176 20525323 117 18260542363724704198 21296965 12 18261954046660805279 21524375 3 18337101251092733117 22344851 12 8251117709200746299 22802520 49 17203342069721227962 2306618 200 18409722963194056088 23419403 2 16053191523495606139 23557571 272 17702933876936574194 23559900 14 18343579626256098186 2748010 2 18262244291723675703 4340502 62 18267597806204340233 5706482 22 18338790131033481985 74978 22 18412543202435548116 81228 2 18123188162842642162 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 5.25 2.18 1.48 5 0.42 0 -1.6 -0.06 -0.8 0.13 -0.51 -0.13 -0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 756.339 > <PUBCHEM_SHAPE_VOLUME> 196.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM034713: Phytuberol
