PC-Compounds ::= { { id { id cid 72521 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 6, 29, 10, 15, 36, 13, 16, 37, 7, 8, 22, 10, 12, 14, 23, 24, 10, 11, 15, 13, 16, 13, 25, 17, 26, 18, 19, 20, 21, 19, 27, 28, 30, 31, 32, 33, 34, 35 }, order { single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 8, bottom 7, below 22, parity counterclockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 21213, 10, -4 }, { 74, 10, -2 }, { -12847, 10, -4 }, { -16761, 10, -4 }, { -37938, 10, -4 }, { 21989, 10, -4 }, { 8213, 10, -4 }, { 32218, 10, -4 }, { -11983, 10, -4 }, { 1597, 10, -4 }, { -18357, 10, -4 }, { 1963, 10, -4 }, { -11612, 10, -4 }, { 34829, 10, -4 }, { -18501, 10, -4 }, { -31228, 10, -4 }, { 33502, 10, -4 }, { -31332, 10, -4 }, { -37682, 10, -4 }, { 3628, 10, -3 }, { 29035, 10, -4 }, { 25721, 10, -4 }, { 30165, 10, -4 }, { 41778, 10, -4 }, { 6726, 10, -4 }, { 38223, 10, -4 }, { -36447, 10, -4 }, { -47671, 10, -4 }, { 15071, 10, -4 }, { 39683, 10, -4 }, { 27225, 10, -4 }, { 44082, 10, -4 }, { 37396, 10, -4 }, { 21063, 10, -4 }, { 25005, 10, -4 }, { -391, 10, -3 }, { -32587, 10, -4 } }, y { { 289, 10, -3 }, { -1595, 10, -3 }, { -30241, 10, -4 }, { 29362, 10, -4 }, { 1644, 10, -3 }, { 7622, 10, -4 }, { 7508, 10, -4 }, { -586, 10, -4 }, { -6065, 10, -4 }, { -5735, 10, -4 }, { 5731, 10, -4 }, { 18721, 10, -4 }, { 18727, 10, -4 }, { 4657, 10, -4 }, { -18351, 10, -4 }, { 5272, 10, -4 }, { -1894, 10, -4 }, { -1878, 10, -3 }, { -6994, 10, -4 }, { 3937, 10, -4 }, { -1627, 10, -3 }, { 17929, 10, -4 }, { -11278, 10, -4 }, { 195, 10, -4 }, { 28416, 10, -4 }, { 15001, 10, -4 }, { -28284, 10, -4 }, { -7443, 10, -4 }, { 866, 10, -3 }, { 1432, 10, -3 }, { 3794, 10, -4 }, { -1805, 10, -4 }, { -22701, 10, -4 }, { -1752, 10, -3 }, { -20112, 10, -4 }, { -2889, 10, -3 }, { 24379, 10, -4 } }, z { { 297, 10, -2 }, { 12346, 10, -4 }, { 4985, 10, -4 }, { -243, 10, -3 }, { -10325, 10, -4 }, { 16296, 10, -4 }, { 10393, 10, -4 }, { 8351, 10, -4 }, { 3048, 10, -4 }, { 8845, 10, -4 }, { -832, 10, -4 }, { 6622, 10, -4 }, { 799, 10, -4 }, { -5536, 10, -4 }, { 1438, 10, -4 }, { -6313, 10, -4 }, { -17227, 10, -4 }, { -403, 10, -3 }, { -7897, 10, -4 }, { -30792, 10, -4 }, { -17441, 10, -4 }, { 16952, 10, -4 }, { 8847, 10, -4 }, { 13745, 10, -4 }, { 7719, 10, -4 }, { -5934, 10, -4 }, { -5315, 10, -4 }, { -12155, 10, -4 }, { 34558, 10, -4 }, { -30088, 10, -4 }, { -36943, 10, -4 }, { -35891, 10, -4 }, { -20388, 10, -4 }, { -24862, 10, -4 }, { -8086, 10, -4 }, { 8475, 10, -4 }, { -8833, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00011B4900000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 522806, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45694, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10498660 4 18335133176903251669", "10967382 1 17397523777750758137", "11582403 64 16115067381930585368", "11640471 11 17167866387164870398", "13140716 1 18120067719263397169", "14022347 108 18335700585201239171", "14115302 16 17968360304154394946", "14251745 187 18272371979458230574", "14790565 3 18124043334419719825", "15475509 35 13828689190851896829", "15475509 8 18201454549536287565", "15635459 17 17846215596227404718", "16752209 62 18334844018424928281", "16945 1 18336807754713694297", "18915476 22 16845279592697232448", "19765921 60 16950853612458677608", "20600515 1 18121747708189761856", "20645476 183 17385439916758735507", "20645477 70 16773790420195202564", "21639500 275 15285352938283263464", "22182313 1 18201147845594593447", "22802520 49 18202562873597931490", "2334 1 17830714810353688049", "23526113 38 17703786986258624992", "23557571 272 18340205310157734568", "23559900 14 18342735200772195100", "2748010 2 17977083975754614473", "3323516 105 17989488519636144503", "33382 64 15768630149252900005", "474 4 15791731940460848804", "484985 159 16052699758187354534", "5262128 65 18268163104877144340", "6786 2 13604463327619604666", "77492 1 17385989676862101529", "81228 2 18341896294374216833", "84936 31 16486119768645369016", "9981440 41 16883309651778039156" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40282, 10, -2 }, { 68, 10, -1 }, { 247, 10, -2 }, { 216, 10, -2 }, { 88, 10, -2 }, { 7, 10, -2 }, { 23, 10, -2 }, { 16, 10, -1 }, { 393, 10, -2 }, { -134, 10, -2 }, { -1, 10, -2 }, { 256, 10, -2 }, { -1, 10, -2 }, { 189, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 865983, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2204, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 21, 14, 25, 27, 18, 32, 22, 11, 26, 16, 28, 12, 24, 7, 9, 19, 4, 6, 30, 17, 2, 15, 13, 1, 29, 20, 23, 5, 8, 10, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.68", "10 0.47", "11 0.09", "12 -0.14", "13 0.47", "14 -0.29", "15 0.08", "16 0.08", "17 -0.28", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.14", "21 0.14", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.4", "3 -0.53", "36 0.45", "37 0.45", "4 -0.57", "5 -0.53", "6 0.42", "7 -0.12", "8 0.14", "9 0.09" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "3 17 20 21 hydrophobe", "6 7 9 10 11 12 13 rings", "6 9 11 15 16 18 19 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }