PC-Compounds ::= { { id { id cid 68787 }, 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, 38, 39 }, element { cl, o, o, n, n, n, c, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 19, 12, 15, 7, 10, 15, 9, 12, 18, 15, 38, 39, 8, 11, 24, 9, 13, 14, 12, 25, 26, 16, 17, 19, 27, 20, 28, 21, 29, 22, 30, 31, 32, 33, 20, 34, 23, 35, 23, 36, 37 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 11, below 24, parity any, 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, 38, 39 }, conformers { { x { { -46876, 10, -4 }, { 13493, 10, -4 }, { 28762, 10, -4 }, { 10582, 10, -4 }, { -6032, 10, -4 }, { 27502, 10, -4 }, { 2862, 10, -4 }, { -11675, 10, -4 }, { -1544, 10, -3 }, { 5057, 10, -4 }, { 9837, 10, -4 }, { 4672, 10, -4 }, { -21663, 10, -4 }, { -2893, 10, -3 }, { 22632, 10, -4 }, { 7393, 10, -4 }, { 18514, 10, -4 }, { -8163, 10, -4 }, { -34992, 10, -4 }, { -38603, 10, -4 }, { 13736, 10, -4 }, { 24859, 10, -4 }, { 22471, 10, -4 }, { 2525, 10, -4 }, { -4813, 10, -4 }, { 11277, 10, -4 }, { -18877, 10, -4 }, { -32278, 10, -4 }, { 643, 10, -4 }, { 20897, 10, -4 }, { -15512, 10, -4 }, { 1124, 10, -4 }, { -1158, 10, -3 }, { -48931, 10, -4 }, { 11886, 10, -4 }, { 31711, 10, -4 }, { 27424, 10, -4 }, { 36142, 10, -4 }, { 22922, 10, -4 } }, y { { 13964, 10, -4 }, { -26734, 10, -4 }, { -22646, 10, -4 }, { -11005, 10, -4 }, { -14165, 10, -4 }, { -329, 10, -4 }, { 1606, 10, -4 }, { -334, 10, -4 }, { -694, 10, -3 }, { -23145, 10, -4 }, { 12322, 10, -4 }, { -21498, 10, -4 }, { 5988, 10, -4 }, { -6395, 10, -4 }, { -12061, 10, -4 }, { 25751, 10, -4 }, { 8473, 10, -4 }, { -14394, 10, -4 }, { 6095, 10, -4 }, { 0, 10, 0 }, { 35497, 10, -4 }, { 1822, 10, -3 }, { 31732, 10, -4 }, { 5615, 10, -4 }, { -25267, 10, -4 }, { -31867, 10, -4 }, { 11138, 10, -4 }, { -11299, 10, -4 }, { 28817, 10, -4 }, { -1858, 10, -4 }, { -22137, 10, -4 }, { -16807, 10, -4 }, { -4601, 10, -4 }, { 37, 10, -4 }, { 46018, 10, -4 }, { 15294, 10, -4 }, { 39322, 10, -4 }, { -38, 10, -3 }, { 8658, 10, -4 } }, z { { 18288, 10, -4 }, { -16674, 10, -4 }, { 20012, 10, -4 }, { 11065, 10, -4 }, { -15037, 10, -4 }, { 23744, 10, -4 }, { 9428, 10, -4 }, { 4962, 10, -4 }, { -6968, 10, -4 }, { 52, 10, -2 }, { 963, 10, -4 }, { -9809, 10, -4 }, { 12686, 10, -4 }, { -11021, 10, -4 }, { 18332, 10, -4 }, { 3533, 10, -4 }, { -9176, 10, -4 }, { -29502, 10, -4 }, { 8656, 10, -4 }, { -3264, 10, -4 }, { -4169, 10, -4 }, { -16876, 10, -4 }, { -14373, 10, -4 }, { 19659, 10, -4 }, { 9426, 10, -4 }, { 7477, 10, -4 }, { 21868, 10, -4 }, { -20129, 10, -4 }, { 11471, 10, -4 }, { -1129, 10, -3 }, { -31905, 10, -4 }, { -34759, 10, -4 }, { -33001, 10, -4 }, { -6652, 10, -4 }, { -2214, 10, -4 }, { -24779, 10, -4 }, { -20357, 10, -4 }, { 29068, 10, -4 }, { 22913, 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 "00010CB300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 877469, 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 { 30458, 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 { "10165383 225 17169575083884698268", "10382601 240 18188791512199280073", "107951 10 17464570811296310452", "11578080 2 17196015843630998016", "11640471 11 18196923590181342225", "12422481 6 17910951344983657138", "12633257 1 18113901537853442561", "12644460 14 18124628364841480881", "13134695 92 18042664161772252672", "133893 2 17679273485943915334", "14817 1 16673639419156602790", "14840074 17 18189032310210137280", "14955137 171 18409451392860017930", "15238133 3 17173781541006494717", "16752209 62 17560520724481220421", "16945 1 17967526887325630256", "17357990 137 18342452685801521005", "17980427 23 18199732705225488017", "1813 80 18192995915804093466", "19765921 60 17833262399927404225", "20600515 1 16694451619819568727", "20645476 183 18194394713590217519", "20691752 17 18126839391919292639", "20739085 24 18337947879335911106", "21524375 3 18119538883771094157", "23175994 123 17460301166626308195", "23419403 2 16878485865831281270", "25 1 18193018086145752540", "2637199 183 18127155140998379869", "266924 78 17826201237390425423", "2748010 2 17693936298266053821", "298252 57 17984729910636404204", "3286 77 17386291991568719891", "3797600 57 18051988201233898883", "394222 165 18263938780865586761", "5845 1 11487078535003413445", "6442390 28 17318758002572670673", "6786 2 17173535559137832454", "68419 9 17909813659422692922", "6992083 37 17982694645925614698", "81228 2 17396415009835781385", "9981440 41 16904119094338810232" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44852, 10, -2 }, { 549, 10, -2 }, { 349, 10, -2 }, { 243, 10, -2 }, { 62, 10, -1 }, { 106, 10, -2 }, { 17, 10, -2 }, { 294, 10, -2 }, { -179, 10, -2 }, { -307, 10, -2 }, { 75, 10, -2 }, { -86, 10, -2 }, { -119, 10, -2 }, { -252, 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 { 963303, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 246, 10, 0 } } } } }, 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 { 1, 4, 7, 12, 2, 5, 10, 3, 8, 6, 9, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.18", "10 0.36", "11 -0.14", "12 0.57", "13 -0.15", "14 -0.15", "15 0.69", "16 -0.15", "17 -0.15", "18 0.3", "19 0.18", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.37", "4 -0.66", "5 -0.48", "6 -0.8", "7 0.59", "8 -0.14", "9 0.12" } }, { 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 { 28, 10, -1 } }, { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "6 11 16 17 21 22 23 rings", "6 8 9 13 14 19 20 rings", "7 4 5 7 8 9 10 12 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }