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Showing structure for CHEM033941: 11-Hydroxytubotaiwine
131752942 -OEChem-03242303313D 49 53 0 1 0 0 0 0 0999 V2000 -2.6266 -2.4841 -0.7045 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4624 -2.4751 1.6047 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -1.6750 -0.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1422 2.7904 0.3705 N 0 0 2 0 0 0 0 0 0 0 0 0 0.5544 -1.3795 1.0854 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4084 1.8296 -0.5053 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3336 0.9049 0.4813 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3664 1.1112 -1.4667 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3822 0.3180 -0.6141 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4577 1.7575 1.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4024 -0.4440 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1564 3.1074 1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2272 1.3459 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3694 2.2644 1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6654 -0.6616 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7209 0.3890 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 0.2444 -2.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7997 -0.9495 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 1.0288 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2929 -1.9732 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3224 1.0705 -3.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9865 -1.6517 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0146 0.3125 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0998 -1.0103 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2534 -3.7706 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3058 2.4341 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9185 1.8749 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0507 -0.2147 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 1.9055 2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0869 1.2980 2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5887 3.6195 2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 3.7725 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9747 0.8414 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7858 1.9566 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9807 3.1204 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 1.7162 1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0972 -0.5905 -2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 -0.2022 -3.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3307 -2.3599 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7677 2.0592 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1651 1.9588 -3.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6888 0.4732 -4.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 1.3873 -2.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0513 -2.6734 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8908 0.7996 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4694 -4.0688 -1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1944 -3.7195 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 -4.5089 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9498 -1.0888 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 20 2 0 0 0 0 3 24 1 0 0 0 0 3 49 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 2 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131752942 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 4 8 5 3 10 7 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.43 11 -0.04 12 0.27 14 0.27 15 -0.12 16 -0.14 18 0.1 19 -0.15 2 -0.57 20 0.71 22 -0.15 23 -0.15 24 0.08 25 0.28 3 -0.53 39 0.4 4 -0.81 40 0.15 44 0.15 45 0.15 49 0.45 5 -0.6 6 0.27 7 0.28 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 2 acceptor 1 21 hydrophobe 1 3 donor 1 4 cation 1 5 cation 1 5 donor 5 4 6 7 10 12 rings 5 5 7 11 16 18 rings 6 16 18 19 22 23 24 rings 6 4 6 8 9 13 14 rings 6 6 7 8 9 11 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 58 > <PUBCHEM_CONFORMER_ID> 07DA63EE00000001 > <PUBCHEM_MMFF94_ENERGY> 96.3156 > <PUBCHEM_FEATURE_SELFOVERLAP> 58.019 > <PUBCHEM_SHAPE_FINGERPRINT> 107951 10 17554621594941583508 10863032 1 18339927111835122596 10948715 1 17766000489062928033 11578080 2 18043224998544288413 12173636 292 18051687737948374408 12403814 3 17386288662352126829 12553582 1 18195529409406024835 12592029 89 16844726400524256109 12633257 1 17630629975145940539 12788726 201 17985542247802564784 12969540 37 17762889275036299958 13027679 85 18410576214619545985 13140716 1 18410011035424968298 133893 2 16010742647653044068 13544653 18 18264775539373903898 13583140 156 17632286853527998754 14142880 1 17533782589668201316 14790565 3 18125446311024692873 14863182 85 16894546758617208367 16945 1 18188199901628035521 17357779 13 17972021798366491015 20645476 183 18122622756188994064 20691752 17 17168969227049396521 229495 10 17127876187379887145 23419403 2 17398620999670809552 23557571 272 18341059557704615022 23559900 14 18342451509871993392 25222932 49 15612708666937775959 2748010 2 18195227039507903473 46194498 28 16737753003605085871 70251023 43 18124027090626494771 9709674 26 18129384791913632910 9999458 23 17043188060454584881 > <PUBCHEM_SHAPE_MULTIPOLES> 486.92 6.09 3.52 1.96 6.74 1.26 1.75 4.33 0.02 -3.28 -0.95 -0.43 -0.76 -0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 1086.019 > <PUBCHEM_SHAPE_VOLUME> 259.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM033941: 11-Hydroxytubotaiwine
