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Showing structure for FDB029713 (cis-Isogeraniol)
5362876 -OEChem-12282200403D 29 28 0 0 0 0 0 0 0999 V2000 0.6535 1.9844 -0.7129 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8368 -0.6181 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 0.5807 0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4508 -1.6448 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9008 -1.5781 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7488 1.9096 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5166 -1.0556 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1362 -0.7179 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3466 -0.0321 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3950 0.5094 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2801 0.6626 1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5324 0.5541 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7862 0.5413 1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4098 -1.2186 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6938 -2.7033 0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1071 -2.3992 -0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6607 2.7364 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6799 2.0415 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6228 -1.5318 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 0.0697 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 -1.6780 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 -0.6244 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3882 -0.0133 -1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3922 0.3937 -0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2178 1.5719 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 0.0550 2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 1.5834 1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 0.9385 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7053 2.8496 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 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 11 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5362876 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 55 51 46 82 97 77 81 83 66 35 75 100 85 49 21 64 86 23 88 50 92 44 93 61 30 63 42 52 95 96 87 79 60 70 43 90 99 65 7 37 15 73 6 71 31 89 74 33 12 24 54 11 32 47 27 34 69 40 8 29 17 53 94 67 19 48 18 80 62 22 41 72 39 45 26 25 16 36 91 76 68 38 9 59 3 13 14 56 58 1 98 78 28 10 5 2 20 84 57 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 10 0.14 11 0.14 16 0.15 19 0.15 2 -0.28 29 0.4 3 0.14 4 0.28 5 -0.29 6 0.28 7 -0.29 8 0.14 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 1 8 hydrophobe 3 9 10 11 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051D4BC00000004 > <PUBCHEM_MMFF94_ENERGY> 9.7994 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10149128 76 18264479757887387029 13618510 140 18337669836006667797 14250199 8 18201999949599066549 15775835 57 18187080641898764663 16945 1 18271246027801004818 17834069 17 18119837891083505419 18186145 218 18340758278807399215 19973954 147 18267589193882074002 20233049 118 18113614547927830772 20653085 51 18412830213324669899 207724 885 18337964410733604802 21028194 46 18335985358523201523 21130352 189 18408319969387868252 22926399 65 18259991474456077902 230 275 18342447171021380234 2748010 2 18266744764704343498 3060560 45 18129650907691830103 5084963 1 18341612650423028083 63268167 104 18411137991698560403 66348 1 18193834838722636129 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 4.81 1.98 1.06 1.61 0.47 -0.1 0.5 1.03 -0.84 0.04 0.37 0.18 0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 407.457 > <PUBCHEM_SHAPE_VOLUME> 139.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB029713 (cis-Isogeraniol)