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Showing structure for FDB013848 (7-Hydroxycostal)
14165820 -OEChem-09042106443D 39 40 0 1 0 0 0 0 0999 V2000 -1.7249 -0.1143 -1.6114 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1218 -0.8929 -0.2091 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 -1.1628 -0.0528 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0928 0.2440 -0.6909 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0131 -1.9775 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 0.9727 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -1.0223 1.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 0.1254 -0.2330 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2317 -1.2280 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 1.1160 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 -0.1362 1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 -1.9642 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8628 1.2344 0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 0.8441 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9244 1.7220 -1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9337 0.1998 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5227 2.0397 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 0.0962 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1102 -2.9110 0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2298 -2.2773 -1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 1.2410 0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2687 1.9061 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 -2.0123 1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0278 -0.5983 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0845 -1.8971 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1290 -1.0952 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9209 -0.6383 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2976 -0.0051 2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 -2.9552 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0017 -2.1123 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3176 -1.4636 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8187 1.7719 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1671 1.8292 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8073 0.7463 -2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5396 1.6230 -2.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8109 2.3321 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7643 0.7634 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6135 2.6175 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4074 2.5101 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 34 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 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 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14165820 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 60 70 83 73 51 67 20 45 68 85 54 80 33 55 71 81 18 30 56 41 76 79 78 48 11 26 43 72 25 77 44 12 47 28 52 38 88 49 75 82 42 21 64 65 66 87 23 86 31 32 24 27 63 59 58 40 7 57 17 2 61 84 22 8 36 53 69 62 19 29 1 39 13 50 37 16 46 4 14 34 9 5 15 74 6 35 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.68 10 -0.28 13 0.14 14 -0.12 15 -0.3 16 0.5 17 -0.3 2 -0.57 34 0.4 35 0.15 36 0.15 37 0.06 38 0.15 39 0.15 4 0.14 8 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 17 hydrophobe 1 2 acceptor 6 3 4 5 6 8 9 rings 6 3 4 7 10 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 00D8273C00000003 > <PUBCHEM_MMFF94_ENERGY> 42.8181 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.503 > <PUBCHEM_SHAPE_FINGERPRINT> 10980938 120 18409453587271924429 11132069 177 18410852144993742603 11471102 22 16732692857540067008 11715629 250 17703783721661740049 12202030 40 13407611331227375800 12251169 10 18113609106119792688 12382932 28 18408320012126655353 12696612 119 18187079512454130584 12932764 1 17313393266492467847 13140716 1 18195812868915517505 13172582 1 18187638077071823866 13380535 76 18336550515947375114 13538477 17 18262799712715159738 13581323 91 18272360971198529771 13764800 53 18338808934384544795 14289901 80 18341620304355300179 14787075 74 17973737058349676491 15536298 74 18272654506480480119 15775835 57 17896322587452096012 16945 1 18199190761624567782 1813 80 17823130121985418882 18186145 218 18263083232370532085 19422 9 18272099244861254151 19786989 88 18040715904455905916 20559304 39 18342457028029483048 20671657 1 18410860945239443622 21501502 16 18340780238616448321 21524375 3 18043259135466115444 21730867 7 16805323305715457840 2255824 54 18261120621163387362 230 275 18411697656117966770 2334 1 18410860936507084181 23419403 2 14163010127813814290 23526113 38 17416152618513607548 23557571 272 16486961930196086649 23559900 14 18269838627379918607 2748010 2 17685475573475390238 296302 2 14562814403612438636 7364860 26 18202004274778891678 7832392 63 17910677566414273897 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 6.05 2.06 1.36 4.15 0.14 0.03 -1.23 0.55 -0.67 -0.14 -0.95 -0.18 -0.66 > <PUBCHEM_SHAPE_SELFOVERLAP> 702.123 > <PUBCHEM_SHAPE_VOLUME> 190.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB013848 (7-Hydroxycostal)
