PC-Compounds ::= { { id { id cid 2446553 }, 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 }, element { cl, s, o, n, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20 }, aid2 { 20, 7, 11, 19, 14, 19, 34, 6, 8, 12, 9, 13, 8, 10, 21, 10, 22, 23, 15, 16, 24, 25, 26, 27, 28, 29, 17, 18, 17, 30, 18, 31, 32, 33, 20, 35, 36 }, order { single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { 69291, 10, -4 }, { -16351, 10, -4 }, { 39548, 10, -4 }, { 369, 10, -2 }, { -3616, 10, -3 }, { -43716, 10, -4 }, { -27022, 10, -4 }, { -27814, 10, -4 }, { -42922, 10, -4 }, { -34576, 10, -4 }, { -42, 10, -3 }, { -3686, 10, -3 }, { -52714, 10, -4 }, { 24436, 10, -4 }, { 6981, 10, -4 }, { 4541, 10, -4 }, { 19429, 10, -4 }, { 16991, 10, -4 }, { 4351, 10, -3 }, { 56928, 10, -4 }, { -22, 10, -1 }, { -48735, 10, -4 }, { -34081, 10, -4 }, { -30294, 10, -4 }, { -33695, 10, -4 }, { -47039, 10, -4 }, { -46966, 10, -4 }, { -5794, 10, -3 }, { -60373, 10, -4 }, { 3235, 10, -4 }, { -1064, 10, -4 }, { 25124, 10, -4 }, { 20183, 10, -4 }, { 41647, 10, -4 }, { 59319, 10, -4 }, { 57039, 10, -4 } }, y { { -10308, 10, -4 }, { 24598, 10, -4 }, { -15434, 10, -4 }, { 93, 10, -4 }, { -8214, 10, -4 }, { -11962, 10, -4 }, { 1035, 10, -3 }, { 2942, 10, -4 }, { -4553, 10, -4 }, { 6602, 10, -4 }, { 17237, 10, -4 }, { -15982, 10, -4 }, { -23871, 10, -4 }, { 5803, 10, -4 }, { 21464, 10, -4 }, { 7322, 10, -4 }, { 15737, 10, -4 }, { 1596, 10, -4 }, { -9911, 10, -4 }, { -13508, 10, -4 }, { 5853, 10, -4 }, { -7336, 10, -4 }, { 12249, 10, -4 }, { -11773, 10, -4 }, { -26336, 10, -4 }, { -1587, 10, -3 }, { -32967, 10, -4 }, { -25398, 10, -4 }, { -22608, 10, -4 }, { 29194, 10, -4 }, { 3943, 10, -4 }, { 19117, 10, -4 }, { -6023, 10, -4 }, { 3722, 10, -4 }, { -7682, 10, -4 }, { -24149, 10, -4 } }, z { { 6938, 10, -4 }, { 4497, 10, -4 }, { 10835, 10, -4 }, { -6655, 10, -4 }, { -884, 10, -3 }, { 2271, 10, -4 }, { 3633, 10, -4 }, { -8159, 10, -4 }, { 14062, 10, -4 }, { 14744, 10, -4 }, { 1129, 10, -4 }, { -21577, 10, -4 }, { 1786, 10, -4 }, { -4072, 10, -4 }, { -9883, 10, -4 }, { 9553, 10, -4 }, { -12487, 10, -4 }, { 6948, 10, -4 }, { 605, 10, -4 }, { -5327, 10, -4 }, { -16881, 10, -4 }, { 22813, 10, -4 }, { 24022, 10, -4 }, { -29272, 10, -4 }, { -19958, 10, -4 }, { -25606, 10, -4 }, { -235, 10, -4 }, { 11293, 10, -4 }, { -5935, 10, -4 }, { -16546, 10, -4 }, { 18233, 10, -4 }, { -21108, 10, -4 }, { 13918, 10, -4 }, { -14891, 10, -4 }, { -14254, 10, -4 }, { -7841, 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 "002554D900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 556146, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "10042902 136 18272645796434808990", "10498660 4 12685084921671155383", "10670039 82 11819268949681637614", "10803635 8 15864072061673896970", "11046707 91 18341895168913345761", "11370993 144 15697727995231707516", "11578080 2 18340470253901288289", "12633257 1 15984821588256308131", "13103583 49 17632584850584299675", "13583140 156 16987986194729921408", "13782708 43 18266173926004256410", "13862211 1 18113900442826971538", "14178342 30 17417547825559528077", "1420 369 18411420622010943530", "14576447 43 18113901550733205546", "14767858 380 17896058636653850340", "15163728 17 11386365885682083640", "15183329 4 11025790982392865888", "15188451 53 17131825513146386703", "15209294 21 10663811962808107424", "15415430 10 18408886217976594580", "15537594 2 18336552603375470810", "17349148 13 17967821518251509352", "17780758 139 17704072880577393731", "1813 80 18337122201980328268", "19377110 9 18130506431292234112", "193927 3 18409740555474870470", "19784866 170 13614524034954504712", "19784866 240 18410013264887430263", "200 152 17894917283101449424", "20621476 21 17987252044867437830", "20621476 91 17774708831934917178", "21054139 6 18113901525301434314", "21713013 43 17096084818122418243", "22393880 68 16588016944076911473", "23402539 116 18041283158478396832", "235170 7 15864074277534415587", "23559900 14 17749958880796555088", "23598288 3 18341619179048202949", "270888 7 9006791873341883235", "2838139 119 10737290156013248286", "314194 84 18187937161952473170", "3472631 163 10881669235691212347", "351380 3 18410858758842737534", "3737641 26 18129385887067451278", "4098825 35 13840259235240502489", "46194498 28 16443916109739652263", "5104073 3 17988373671117849017", "559249 180 18412826855271966057", "602551 16 17489872652372767446", "6034566 193 11098114649644777391", "6431902 208 18335420145275314466", "7495541 125 17775560945299705592", "76465 3 18410578400404523521", "7808743 9 8718827574497570847", "7970288 3 18338519741595079571", "9953998 17 17917988339823817434" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40646, 10, -2 }, { 1381, 10, -2 }, { 243, 10, -2 }, { 146, 10, -2 }, { 1566, 10, -2 }, { 38, 10, -2 }, { -29, 10, -2 }, { -1199, 10, -2 }, { 192, 10, -2 }, { -128, 10, -2 }, { -3, 10, -1 }, { -107, 10, -2 }, { -19, 10, -2 }, { -136, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 834852, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2353, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 13, 25, 2, 12, 21, 8, 23, 10, 7, 14, 20, 26, 18, 9, 22, 27, 17, 19, 11, 5, 15, 4, 3, 24, 6, 28 } } } } }, 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 -0.29", "10 -0.15", "11 0.1", "12 0.14", "13 0.14", "14 0.12", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.57", "2 -0.2", "20 0.35", "21 0.15", "22 0.15", "23 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "4 -0.55", "5 -0.14", "6 -0.14", "7 0.1", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 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 { "4", "1 3 acceptor", "1 4 donor", "6 11 14 15 16 17 18 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }