PC-Compounds ::= { { id { id cid 50938262 }, 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 }, element { o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 10, 12, 29, 7, 8, 10, 10, 11, 12, 29, 31, 32, 9, 15, 13, 33, 34, 12, 16, 14, 35, 36, 19, 20, 21, 22, 17, 37, 18, 38, 18, 39, 40, 27, 41, 28, 42, 24, 43, 25, 44, 24, 25, 29, 45, 46, 27, 28, 30, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 3361, 10, -4 }, { 7771, 10, -4 }, { -63007, 10, -4 }, { 21735, 10, -4 }, { 5115, 10, -4 }, { -51047, 10, -4 }, { 2906, 10, -3 }, { 27001, 10, -4 }, { 2431, 10, -3 }, { 9638, 10, -4 }, { -76, 10, -2 }, { 1174, 10, -3 }, { 24623, 10, -4 }, { -19335, 10, -4 }, { 41122, 10, -4 }, { 31376, 10, -4 }, { 48168, 10, -4 }, { 43296, 10, -4 }, { 3543, 10, -3 }, { 11608, 10, -4 }, { -28331, 10, -4 }, { -21242, 10, -4 }, { -41142, 10, -4 }, { -39234, 10, -4 }, { -32146, 10, -4 }, { 20206, 10, -4 }, { 3322, 10, -3 }, { 94, 10, -2 }, { -52504, 10, -4 }, { 17849, 10, -4 }, { -62001, 10, -4 }, { -38442, 10, -4 }, { 37575, 10, -4 }, { 22095, 10, -4 }, { -7619, 10, -4 }, { -8611, 10, -4 }, { 45811, 10, -4 }, { 27744, 10, -4 }, { 57523, 10, -4 }, { 48769, 10, -4 }, { 45628, 10, -4 }, { 3048, 10, -4 }, { -26977, 10, -4 }, { -14407, 10, -4 }, { -46179, 10, -4 }, { -33543, 10, -4 }, { 41717, 10, -4 }, { -787, 10, -4 }, { 25547, 10, -4 }, { 82, 10, -2 }, { 17952, 10, -4 }, { -64086, 10, -4 }, { -71029, 10, -4 }, { -59047, 10, -4 }, { -35214, 10, -4 }, { -30403, 10, -4 }, { -4022, 10, -3 } }, y { { 6809, 10, -4 }, { 38133, 10, -4 }, { 3276, 10, -4 }, { 5516, 10, -4 }, { 22361, 10, -4 }, { -16776, 10, -4 }, { 1063, 10, -3 }, { -6096, 10, -4 }, { 21756, 10, -4 }, { 11224, 10, -4 }, { 28315, 10, -4 }, { 28213, 10, -4 }, { -18884, 10, -4 }, { 20176, 10, -4 }, { 4807, 10, -4 }, { 26969, 10, -4 }, { 998, 10, -3 }, { 21061, 10, -4 }, { -26812, 10, -4 }, { -22853, 10, -4 }, { 14988, 10, -4 }, { 17802, 10, -4 }, { 5051, 10, -4 }, { 7427, 10, -4 }, { 1024, 10, -3 }, { -42677, 10, -4 }, { -38708, 10, -4 }, { -34749, 10, -4 }, { -284, 10, -3 }, { -55401, 10, -4 }, { -25361, 10, -4 }, { -23578, 10, -4 }, { -4461, 10, -4 }, { -7026, 10, -4 }, { 29189, 10, -4 }, { 38514, 10, -4 }, { -35, 10, -2 }, { 35631, 10, -4 }, { 5394, 10, -4 }, { 25112, 10, -4 }, { -2405, 10, -3 }, { -1687, 10, -3 }, { 16748, 10, -4 }, { 21813, 10, -4 }, { 3427, 10, -4 }, { 8461, 10, -4 }, { -44821, 10, -4 }, { -3773, 10, -3 }, { -62827, 10, -4 }, { -59826, 10, -4 }, { -53537, 10, -4 }, { -32644, 10, -4 }, { -19521, 10, -4 }, { -30565, 10, -4 }, { -28852, 10, -4 }, { -16933, 10, -4 }, { -30874, 10, -4 } }, z { { -24899, 10, -4 }, { 9163, 10, -4 }, { 8259, 10, -4 }, { -10884, 10, -4 }, { -7793, 10, -4 }, { 7161, 10, -4 }, { 228, 10, -4 }, { -18057, 10, -4 }, { 7188, 10, -4 }, { -15208, 10, -4 }, { -11824, 10, -4 }, { 309, 10, -3 }, { -1056, 10, -3 }, { -7191, 10, -4 }, { 4517, 10, -4 }, { 18142, 10, -4 }, { 1542, 10, -3 }, { 22233, 10, -4 }, { -6693, 10, -4 }, { -7487, 10, -4 }, { -16504, 10, -4 }, { 6422, 10, -4 }, { 1408, 10, -4 }, { -12204, 10, -4 }, { 1072, 10, -3 }, { 332, 10, -3 }, { 246, 10, -4 }, { -549, 10, -4 }, { 5896, 10, -4 }, { 10735, 10, -4 }, { 11448, 10, -4 }, { 4258, 10, -4 }, { -20464, 10, -4 }, { -27828, 10, -4 }, { -22762, 10, -4 }, { -7935, 10, -4 }, { -554, 10, -4 }, { 2361, 10, -3 }, { 18495, 10, -4 }, { 30691, 10, -4 }, { -9217, 10, -4 }, { -10467, 10, -4 }, { -27141, 10, -4 }, { 13845, 10, -4 }, { -19548, 10, -4 }, { 21352, 10, -4 }, { 3169, 10, -4 }, { 1789, 10, -4 }, { 8377, 10, -4 }, { 8033, 10, -4 }, { 21519, 10, -4 }, { 356, 10, -3 }, { 13405, 10, -4 }, { 20602, 10, -4 }, { 13288, 10, -4 }, { 1102, 10, -4 }, { -3703, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0309419600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 982094, 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 { 35548, 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 { "10074138 170 17548935247911707704", "10794284 68 17107071327423750444", "11070050 100 17845076523866641632", "11443803 9 17460897309147530908", "114674 6 18410862074393842867", "12293681 25 18116974625398121837", "12969540 37 18190744133328331598", "12977781 61 18044632240568237205", "13561361 72 18192151722754917803", "13583140 156 18200018552162843269", "14020679 6 16985151838732736184", "14863182 85 18335146414103162804", "15815584 197 18271515434241874188", "17809404 112 18188197715964208581", "17909252 39 18264776454218061378", "19315092 285 18059283276147753915", "19611394 137 17690544305449247554", "20028762 73 18126844030562846999", "20511986 3 17417796388677006493", "20764821 26 17759534652454673823", "20775438 99 17902189444649845263", "20775530 9 18191592939046133583", "21133410 58 17397252215981806943", "22907989 373 8064607139427794136", "22956985 138 18191580849114213034", "23559900 14 18117273649489826012", "23572383 38 18261384560199831879", "238918 7 18339073916914107890", "392239 28 17916859256834699969", "4403749 210 18049420823965900800", "4616759 239 16537330214621843122", "463206 1 17833835967050517795", "469060 322 18120637270597253375", "59444896 2 16739178000976578404", "66674814 147 17474086070928503071", "86090 222 18337399325965380763" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62599, 10, -2 }, { 1127, 10, -2 }, { 614, 10, -2 }, { 182, 10, -2 }, { 1648, 10, -2 }, { 751, 10, -2 }, { -25, 10, -2 }, { 345, 10, -2 }, { 53, 10, -1 }, { -532, 10, -2 }, { 188, 10, -2 }, { -84, 10, -2 }, { -88, 10, -2 }, { 291, 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 { 1365435, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3396, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 45, 83, 34, 74, 67, 63, 51, 64, 56, 80, 48, 75, 18, 61, 28, 84, 6, 72, 17, 62, 25, 21, 82, 19, 93, 78, 79, 29, 12, 60, 31, 76, 88, 13, 16, 40, 68, 41, 53, 90, 37, 14, 86, 32, 81, 39, 65, 66, 91, 59, 54, 11, 71, 42, 26, 58, 47, 35, 57, 24, 27, 85, 5, 55, 49, 50, 43, 46, 38, 70, 52, 33, 3, 22, 77, 69, 89, 73, 15, 94, 9, 44, 2, 8, 30, 92, 87, 20, 7, 36, 4, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.57", "10 0.69", "11 0.44", "12 0.54", "13 -0.14", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 0.54", "3 -0.57", "30 0.14", "31 0.3", "32 0.3", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.42", "6 -0.66", "7 0.12", "8 0.44", "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 { 6, 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 2 acceptor", "1 3 acceptor", "6 13 19 20 26 27 28 rings", "6 14 21 22 23 24 25 rings", "6 4 5 7 9 10 12 rings", "6 7 9 15 16 17 18 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 1 } } }