PC-Compounds ::= { { id { id cid 68408151 }, 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 { o, n, n, n, c, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22 }, aid2 { 8, 5, 8, 10, 6, 9, 22, 38, 39, 9, 12, 7, 8, 11, 23, 24, 13, 16, 25, 26, 17, 18, 14, 27, 15, 28, 15, 29, 30, 22, 31, 19, 32, 20, 33, 21, 34, 21, 35, 36, 37 }, order { double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 16, ltop 10, lbottom 31, right 22, rtop 4, rbottom 37, parity any, type planar } }, 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 { { -4749, 10, -4 }, { 12664, 10, -4 }, { -154, 10, -3 }, { 43045, 10, -4 }, { 1783, 10, -3 }, { -6245, 10, -4 }, { -19221, 10, -4 }, { 684, 10, -4 }, { 10549, 10, -4 }, { 19985, 10, -4 }, { -30392, 10, -4 }, { 29889, 10, -4 }, { 15394, 10, -4 }, { 34609, 10, -4 }, { 27364, 10, -4 }, { 31447, 10, -4 }, { -37509, 10, -4 }, { -33671, 10, -4 }, { -47909, 10, -4 }, { -4407, 10, -3 }, { -51189, 10, -4 }, { 33037, 10, -4 }, { -18017, 10, -4 }, { -21591, 10, -4 }, { 23327, 10, -4 }, { 13221, 10, -4 }, { 35921, 10, -4 }, { 9802, 10, -4 }, { 43936, 10, -4 }, { 31013, 10, -4 }, { 39027, 10, -4 }, { -35066, 10, -4 }, { -28291, 10, -4 }, { -53452, 10, -4 }, { -46637, 10, -4 }, { -59289, 10, -4 }, { 25813, 10, -4 }, { 43028, 10, -4 }, { 50472, 10, -4 } }, y { { -19104, 10, -4 }, { -4571, 10, -4 }, { 14705, 10, -4 }, { -37842, 10, -4 }, { 8628, 10, -4 }, { 2726, 10, -4 }, { -841, 10, -4 }, { -8129, 10, -4 }, { 1794, 10, -3 }, { -14511, 10, -4 }, { -1373, 10, -4 }, { 12606, 10, -4 }, { 31024, 10, -4 }, { 2566, 10, -3 }, { 34876, 10, -4 }, { -1956, 10, -3 }, { -13221, 10, -4 }, { 9982, 10, -4 }, { -13714, 10, -4 }, { 949, 10, -3 }, { -2358, 10, -4 }, { -32409, 10, -4 }, { -10357, 10, -4 }, { 6672, 10, -4 }, { -10261, 10, -4 }, { -22734, 10, -4 }, { 5915, 10, -4 }, { 38314, 10, -4 }, { 28622, 10, -4 }, { 45037, 10, -4 }, { -12489, 10, -4 }, { -22148, 10, -4 }, { 19319, 10, -4 }, { -22939, 10, -4 }, { 18336, 10, -4 }, { -274, 10, -3 }, { -39899, 10, -4 }, { -4778, 10, -3 }, { -3197, 10, -3 } }, z { { -1486, 10, -4 }, { 4259, 10, -4 }, { -10796, 10, -4 }, { -6921, 10, -4 }, { 3, 10, -1 }, { -9664, 10, -4 }, { -16366, 10, -4 }, { -1838, 10, -4 }, { -4526, 10, -4 }, { 12013, 10, -4 }, { -6393, 10, -4 }, { 9, 10, -1 }, { -594, 10, -3 }, { 752, 10, -3 }, { 52, 10, -4 }, { 3882, 10, -4 }, { -4516, 10, -4 }, { 1014, 10, -4 }, { 4768, 10, -4 }, { 10297, 10, -4 }, { 12174, 10, -4 }, { 465, 10, -4 }, { -2167, 10, -3 }, { -24, 10, -1 }, { 21535, 10, -4 }, { 14644, 10, -4 }, { 15047, 10, -4 }, { -11762, 10, -4 }, { 12234, 10, -4 }, { -1106, 10, -4 }, { 616, 10, -4 }, { -10211, 10, -4 }, { -378, 10, -4 }, { 623, 10, -3 }, { 16052, 10, -4 }, { 19399, 10, -4 }, { 3525, 10, -4 }, { -8844, 10, -4 }, { -10501, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0413D35700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 618898, 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 { 3555, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "114674 6 18040149625998276355", "11809386 21 17257655517921290086", "12107183 9 18126294034736861617", "12390115 104 17615418386104857692", "12553582 1 18120079590057546258", "12788726 201 16967146944320779459", "12892183 10 18339365266299998777", "13009979 54 17916591929432686147", "13140716 1 17973432501923519280", "13533116 47 18341326786691516731", "14251764 30 18194126217947432414", "14341114 176 18339649953854010491", "14341114 328 18198633331432408185", "14739800 52 17489016166995452129", "14955137 171 18268158551921653654", "15475509 84 18129385891140892513", "15527383 91 18337676300195841523", "15806764 133 18189325788718301615", "15842332 3 17773860056049986199", "17492 89 18411139151983919235", "1813 80 18056488257381524374", "18785283 64 18335136535941853096", "20028762 73 17691406729642668287", "20603629 256 18410580595427905953", "20645477 70 18190716752837927975", "20739085 24 18339647745850527280", "21041028 32 18198060283372602720", "21049683 271 18335431153792965358", "21065198 48 18342741845207830481", "21365058 27 18048891968037323172", "22182313 1 18042665265679029676", "22849341 161 18126584335227748090", "22950370 63 18265904548963961710", "23559900 14 18409724033215717819", "23566358 27 18411139164272345438", "2748010 2 17975379492313847164", "3117164 225 18267872688084407241", "3421961 26 18410573955387600890", "3633792 109 18336811066893134911", "392239 28 17763757876895744371", "4409770 3 17324923655712086700", "458136 41 18264209278180097452", "474 4 18192991749606844237", "5104073 3 18339377318415848179", "59444896 2 17546500684122943388", "6049 1 17895182269303020405", "621550 5 17896889750631168222", "633830 44 18126852835124660116", "6442390 28 17906174310384098608", "7097593 13 18413102883760504223", "7364860 26 18338227262969321326", "79837 15 17833260201341979458" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43194, 10, -2 }, { 93, 10, -1 }, { 402, 10, -2 }, { 117, 10, -2 }, { 937, 10, -2 }, { 107, 10, -2 }, { -6, 10, -2 }, { 258, 10, -2 }, { 281, 10, -2 }, { -765, 10, -2 }, { -32, 10, -2 }, { 52, 10, -2 }, { -7, 10, -2 }, { 24, 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 { 936257, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2338, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 21, 19, 36, 20, 52, 51, 49, 40, 27, 37, 45, 10, 55, 41, 28, 47, 39, 46, 31, 54, 48, 57, 14, 15, 35, 56, 38, 12, 24, 7, 25, 6, 50, 43, 53, 5, 30, 44, 4, 23, 29, 22, 13, 18, 42, 26, 16, 17, 34, 11, 33, 2, 9, 8, 32, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "10 0.44", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.29", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.48", "20 -0.15", "21 -0.15", "22 -0.05", "27 0.15", "28 0.15", "29 0.15", "3 -0.63", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.4", "39 0.4", "4 -0.9", "5 0.12", "6 0.39", "7 0.2", "8 0.63", "9 0.18" } }, { 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 { 4, 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 { "7", "1 1 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 11 17 18 19 20 21 rings", "6 2 3 5 6 8 9 rings", "6 5 9 12 13 14 15 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } } }