PC-Compounds ::= { { id { id cid 46942483 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, element { o, o, n, n, n, n, n, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 25, 25, 26, 26, 27, 28, 28, 29, 30, 31, 32, 32, 32 }, aid2 { 23, 29, 24, 8, 9, 12, 10, 11, 13, 19, 24, 50, 7, 30, 32, 31, 10, 33, 34, 11, 35, 36, 37, 38, 39, 40, 14, 15, 41, 42, 43, 17, 44, 18, 45, 17, 18, 19, 46, 47, 48, 49, 22, 23, 28, 23, 24, 26, 25, 27, 30, 31, 27, 52, 51, 29, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, double, single, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 14276, 10, -4 }, { 4082, 10, -4 }, { -56015, 10, -4 }, { -77071, 10, -4 }, { 878, 10, -4 }, { 75188, 10, -4 }, { 77828, 10, -4 }, { -53713, 10, -4 }, { -66952, 10, -4 }, { -66844, 10, -4 }, { -79655, 10, -4 }, { -45105, 10, -4 }, { -89392, 10, -4 }, { -38177, 10, -4 }, { -41157, 10, -4 }, { -23352, 10, -4 }, { -27302, 10, -4 }, { -30281, 10, -4 }, { -11728, 10, -4 }, { 35145, 10, -4 }, { 20806, 10, -4 }, { 456, 10, -2 }, { 2317, 10, -3 }, { 7827, 10, -4 }, { 5804, 10, -3 }, { 31335, 10, -4 }, { 43522, 10, -4 }, { 33297, 10, -4 }, { 20501, 10, -4 }, { 63453, 10, -4 }, { 67318, 10, -4 }, { 84479, 10, -4 }, { -49313, 10, -4 }, { -46655, 10, -4 }, { -64083, 10, -4 }, { -69218, 10, -4 }, { -6487, 10, -3 }, { -70296, 10, -4 }, { -8727, 10, -3 }, { -83524, 10, -4 }, { -96902, 10, -4 }, { -93679, 10, -4 }, { -87533, 10, -4 }, { -41184, 10, -4 }, { -46224, 10, -4 }, { -21997, 10, -4 }, { -27286, 10, -4 }, { -11804, 10, -4 }, { -12315, 10, -4 }, { 4713, 10, -4 }, { 51436, 10, -4 }, { 30187, 10, -4 }, { 40361, 10, -4 }, { 14634, 10, -4 }, { 60046, 10, -4 }, { 66907, 10, -4 }, { 80711, 10, -4 }, { 94105, 10, -4 }, { 85439, 10, -4 } }, y { { 138, 10, -4 }, { 26278, 10, -4 }, { -4559, 10, -4 }, { -2276, 10, -3 }, { 23067, 10, -4 }, { -18742, 10, -4 }, { -15086, 10, -4 }, { -19041, 10, -4 }, { -325, 10, -4 }, { -26428, 10, -4 }, { -8323, 10, -4 }, { 395, 10, -3 }, { -30282, 10, -4 }, { 3556, 10, -4 }, { 12826, 10, -4 }, { 20912, 10, -4 }, { 12037, 10, -4 }, { 21307, 10, -4 }, { 29984, 10, -4 }, { -2449, 10, -4 }, { 14592, 10, -4 }, { 724, 10, -4 }, { 4547, 10, -4 }, { 21778, 10, -4 }, { -632, 10, -3 }, { 1758, 10, -3 }, { 10787, 10, -4 }, { -11635, 10, -4 }, { -9656, 10, -4 }, { -13756, 10, -4 }, { -7499, 10, -4 }, { -272, 10, -2 }, { -22486, 10, -4 }, { -21631, 10, -4 }, { -1783, 10, -4 }, { 1031, 10, -3 }, { -37206, 10, -4 }, { -24184, 10, -4 }, { -5552, 10, -4 }, { -5498, 10, -4 }, { -27811, 10, -4 }, { -28265, 10, -4 }, { -41049, 10, -4 }, { -3187, 10, -4 }, { 13303, 10, -4 }, { 11659, 10, -4 }, { 28139, 10, -4 }, { 38308, 10, -4 }, { 3443, 10, -3 }, { 19163, 10, -4 }, { 13501, 10, -4 }, { 25347, 10, -4 }, { -18846, 10, -4 }, { -14182, 10, -4 }, { -15888, 10, -4 }, { -3155, 10, -4 }, { -29112, 10, -4 }, { -22053, 10, -4 }, { -3661, 10, -3 } }, z { { -14414, 10, -4 }, { 15848, 10, -4 }, { 684, 10, -4 }, { 7107, 10, -4 }, { -6897, 10, -4 }, { 7147, 10, -4 }, { -5514, 10, -4 }, { -74, 10, -4 }, { 9483, 10, -4 }, { -2766, 10, -4 }, { 6491, 10, -4 }, { -1415, 10, -4 }, { 4764, 10, -4 }, { -13516, 10, -4 }, { 8596, 10, -4 }, { -5594, 10, -4 }, { -15606, 10, -4 }, { 6507, 10, -4 }, { -783, 10, -3 }, { -6158, 10, -4 }, { 429, 10, -3 }, { 269, 10, -3 }, { -5075, 10, -4 }, { 5051, 10, -4 }, { 1788, 10, -4 }, { 12989, 10, -4 }, { 12221, 10, -4 }, { -16824, 10, -4 }, { -21474, 10, -4 }, { 1199, 10, -3 }, { -8733, 10, -4 }, { 14249, 10, -4 }, { 9375, 10, -4 }, { -8048, 10, -4 }, { 19977, 10, -4 }, { 8022, 10, -4 }, { -2289, 10, -4 }, { -1295, 10, -3 }, { 13883, 10, -4 }, { -3395, 10, -4 }, { 1235, 10, -3 }, { -512, 10, -3 }, { 5584, 10, -4 }, { -21494, 10, -4 }, { 18192, 10, -4 }, { -25085, 10, -4 }, { 1441, 10, -3 }, { -694, 10, -4 }, { -17834, 10, -4 }, { -15451, 10, -4 }, { 19181, 10, -4 }, { 2052, 10, -3 }, { -20687, 10, -4 }, { -29334, 10, -4 }, { 22037, 10, -4 }, { -18623, 10, -4 }, { 24327, 10, -4 }, { 14775, 10, -4 }, { 8774, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC491300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 824901, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55927, 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 { "10533779 1 9943531778177878499", "11409948 41 15285624453853145970", "11607047 74 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124 18059867134687852870", "21792965 106 8358270228639924094", "21987483 16 18408035231080025810", "22149856 69 17417822695240385144", "23522609 53 18120687710768160260", "23569917 315 18267588997659673062", "23576562 1 11603698725915361794", "25269216 80 16153425048504835893", "2747138 104 17775566391355094944", "3178227 256 17704068495943252856", "392239 28 16128360597874489152", "393628 194 10159692504465935083", "406291 66 18334292080594035555", "4107672 100 17458898242226056093", "439807 62 18260831497076334123", "4461854 278 17346881169465456430", "4516262 110 10519720943267581225", "465052 167 18342735192409328100", "5104073 3 17559681628903954032", "54039377 194 18334017189590952726", "5470011 282 17385446539798655742", "5718773 13 18335137596361133299", "5937810 71 11674866776924794695", "6009941 240 18058732382268422097", "636775 8 18341619166795758310", "9896288 288 17987242127766813169", "999808 66 18342736308267109189" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6219, 10, -1 }, { 2622, 10, -2 }, { 335, 10, -2 }, { 155, 10, -2 }, { 988, 10, -2 }, { 17, 10, -2 }, { -36, 10, -2 }, { 3089, 10, -2 }, { 825, 10, -2 }, { 263, 10, -2 }, { 7, 10, -1 }, { -126, 10, -2 }, { 0, 10, 0 }, { 39, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1366098, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3404, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 46, 24, 6, 41, 7, 14, 34, 28, 39, 8, 30, 23, 19, 33, 49, 27, 50, 47, 9, 32, 22, 3, 43, 55, 38, 29, 17, 52, 20, 35, 36, 31, 16, 11, 21, 56, 54, 37, 2, 26, 44, 15, 18, 5, 53, 40, 42, 13, 12, 4, 45, 10, 48, 51, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "42", "1 -0.28", "10 0.27", "11 0.27", "12 0.1", "13 0.27", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.44", "2 -0.57", "21 0.09", "22 0.05", "23 0.14", "24 0.54", "25 -0.05", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.01", "3 -0.84", "30 -0.3", "31 0.14", "32 0.26", "4 -0.81", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.73", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 0.31", "7 -0.71", "8 0.37", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "1 7 acceptor", "5 1 20 23 28 29 rings", "5 6 7 25 30 31 rings", "6 12 14 15 16 17 18 rings", "6 20 21 22 23 26 27 rings", "6 3 4 8 9 10 11 rings" } } }, count { heavy-atom 32, 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 } } }