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Showing structure for FDB010419 ((+/-)-2,4,8-Trimethyl-7-nonen-2-ol)
14614417 -OEChem-09042104433D 37 36 0 1 0 0 0 0 0999 V2000 -3.6946 0.1983 -0.8712 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8894 1.0960 0.0775 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4358 -0.3337 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9456 -0.5781 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6515 1.1429 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4986 2.1335 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 0.2030 0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3914 -0.2142 1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 -2.0523 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 0.3542 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7131 -0.3723 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1946 -0.1060 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2801 -1.4714 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 1.3962 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1881 -0.6121 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9076 -1.0381 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 0.8999 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 2.1714 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 1.8103 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 3.0963 -0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5488 2.3228 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1238 -0.8421 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 0.4293 1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4483 -0.4624 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3084 0.8631 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8019 -0.7430 2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 -2.7202 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 -2.2468 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 -2.3186 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6398 0.0372 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3176 1.1431 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7400 -1.0064 0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4729 0.6969 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5304 0.1857 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6892 -2.4302 -0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1944 -1.5757 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6468 -1.2745 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14614417 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 40 60 43 24 61 57 13 45 44 25 52 53 34 15 6 11 7 50 59 28 12 33 37 42 51 39 58 20 14 30 56 32 38 55 10 27 48 18 3 2 62 16 36 22 46 35 19 8 31 41 4 49 23 47 29 26 54 21 9 17 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 10 -0.29 11 -0.28 12 0.14 13 0.14 30 0.4 31 0.15 4 0.28 7 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 6 hydrophobe 3 11 12 13 hydrophobe 3 4 8 9 hydrophobe 5 2 3 5 7 10 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 00DEFF9100000001 > <PUBCHEM_MMFF94_ENERGY> 22.4881 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.451 > <PUBCHEM_SHAPE_FINGERPRINT> 11046707 91 18341047505630529187 11127187 94 18040703788922895519 11543360 7 13912607198915827947 124424 183 16487257655774137001 13296908 3 18261104222893621449 14123255 352 9871754576641925570 14252887 29 16343992399277509718 17834074 16 18272934908005608118 18186145 218 15719388477235879812 19107657 162 18342171189350064818 19141452 34 18343868827172443223 20279233 1 18342170051304907814 20281407 28 18411698794199949720 20281475 54 18342744043508470760 20432913 95 17847062181599815826 20645477 70 18119236505636712991 20671657 53 17531249473859868252 20871999 31 18334012757511848244 21061003 4 17989484134369176665 22094290 60 18334013861197013396 22096605 113 13262689161724960598 22485316 2 18411979157033422682 23402539 116 17967808358455779382 23402655 69 12973872711331640326 23557571 272 18334856061719448620 2871803 45 18409726236360140110 305870 269 11311516678897494949 449060 23 18335420183623460786 528716 315 17458346325262421457 53428517 58 14996285829482507424 603831 33 17603855689945455954 6049 1 18272638044303890792 83771 10 18272370875820512048 > <PUBCHEM_SHAPE_MULTIPOLES> 261.66 9.09 1.73 1.07 6.69 0.04 0.16 -3.34 -0.02 -1.15 -0.57 -0.42 0.03 0.64 > <PUBCHEM_SHAPE_SELFOVERLAP> 483.677 > <PUBCHEM_SHAPE_VOLUME> 167.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010419 ((+/-)-2,4,8-Trimethyl-7-nonen-2-ol)