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Showing structure for CHEM030685: Sporotrichiol
131752137 -OEChem-03252314253D 56 59 0 1 0 0 0 0 0999 V2000 -2.4879 -0.9256 -2.2741 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7141 1.4680 -0.4263 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4747 1.0262 1.7258 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 -1.4146 1.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1683 0.5315 0.1846 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 -0.5418 -1.5914 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 -1.2381 0.2409 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9867 -0.8260 -0.9495 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9959 -0.1504 0.4459 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6812 0.4175 -0.5306 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2577 -1.0834 1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6080 -1.7697 -1.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2644 -0.0350 0.8184 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6447 1.2740 0.5158 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0389 -0.1657 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6347 -2.6768 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 -0.4191 1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 0.9462 -0.6651 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6812 2.4091 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5586 2.2779 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 3.4683 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1484 -0.2140 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1799 -0.6047 0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5728 -0.8553 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5442 -1.2917 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1130 0.3932 -0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4651 0.7480 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8719 -0.8157 2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7940 -2.0339 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4211 -2.8325 -1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5644 -1.5081 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2276 -0.5332 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 1.4267 1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 0.0074 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5155 -1.1453 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9402 -2.8364 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4564 -3.3890 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 -2.9655 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3136 0.4723 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 -0.7552 2.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4789 1.0975 -1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0383 3.3970 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7835 0.6394 2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -1.5666 2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3776 3.3377 0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7287 3.5905 -1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 4.3982 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2468 0.1975 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8133 -1.5062 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5055 -1.6616 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6591 -0.5143 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1874 -2.2017 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5337 -1.5053 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1636 1.2440 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1228 0.2122 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4908 0.6841 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 43 1 0 0 0 0 4 17 1 0 0 0 0 4 44 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 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 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131752137 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 33 25 4 36 30 32 31 27 2 16 12 13 17 3 26 5 10 11 23 19 8 18 15 29 9 6 20 21 22 7 34 24 28 35 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.3 10 0.38 12 -0.05 13 0.28 14 0.42 17 0.28 18 0.42 19 -0.29 2 -0.56 20 -0.28 21 0.14 22 0.66 23 0.06 3 -0.68 30 0.1 31 0.1 4 -0.68 42 0.15 43 0.4 44 0.4 5 -0.43 6 -0.57 7 0.09 8 -0.04 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 3 24 25 26 hydrophobe 6 9 14 15 18 19 20 rings 8 2 7 8 9 10 11 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 07DA60C900000001 > <PUBCHEM_MMFF94_ENERGY> 93.1569 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.758 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18343304803181591053 10863032 1 18123203560933115185 10906281 52 18266482995549315916 11045977 3 15697995245619871882 11315181 36 17775562057368946842 11370993 144 16271656576857311422 11578080 2 17274528945213916081 12236239 1 17603590703606676568 12516196 113 18410574007301631320 12553582 1 18334568036611130218 12760667 363 18335130952674675130 12788726 201 18268988687822529400 13009979 54 17845655996548544287 13140716 1 18339652255619007361 13540713 5 18057330698226721325 14142880 1 18127982901471461721 14713325 29 16371001837525302333 14840074 17 18202286892343647030 15183329 4 9439409043343954472 15209289 33 18113905978417168059 15849732 13 18201443554330079097 16945 1 18115293579640568385 17349148 13 18040437668596744534 17492 89 18049441740419553122 17980427 23 17560801069254388588 1813 80 18412273830608340140 18186145 218 17676763292149649037 18927931 339 18411984624737930230 19141452 34 17917716790110417007 200 152 18187081741906063102 20600515 1 18271257074741811044 21403212 168 18270411473723967593 21424621 283 15911943621564133811 23366157 5 17972042697846418436 23402539 116 18411695474601809870 23493267 7 14635133621789349669 23559900 14 18335699507528918672 25147074 1 18200603630067205125 296302 2 14117803496472897281 314173 85 18341897368548264772 335352 9 18408042910049267621 34934 24 18265051327993230141 5104073 3 18270407203566152272 5283173 99 17967806116520300932 70251023 43 18195230325664300055 7226269 152 18334857173799395344 > <PUBCHEM_SHAPE_MULTIPOLES> 499.85 11.01 2.54 1.59 18.2 1.65 -0.23 -4.36 0.57 -0.19 -0.07 -1.19 -0.61 -1.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 1062.28 > <PUBCHEM_SHAPE_VOLUME> 273.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030685: Sporotrichiol
