PC-Compounds ::= { { id { id cid 52490799 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 18, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 18, 28, 19, 29, 8, 9, 13, 6, 17, 22, 7, 17, 7, 10, 14, 31, 11, 32, 33, 12, 15, 12, 34, 35, 16, 17, 36, 37, 20, 21, 18, 38, 19, 39, 19, 23, 40, 24, 41, 25, 42, 43, 26, 44, 26, 45, 27, 46, 47, 48, 30, 49, 50, 51, 52, 53, 57, 58, 59, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 10, bottom 14, below 31, parity clockwise, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 50193, 10, -4 }, { 54736, 10, -4 }, { -8994, 10, -4 }, { -37226, 10, -4 }, { -24912, 10, -4 }, { -45835, 10, -4 }, { -38247, 10, -4 }, { 1874, 10, -4 }, { -6093, 10, -4 }, { 15969, 10, -4 }, { 6895, 10, -4 }, { 18323, 10, -4 }, { -12367, 10, -4 }, { -326, 10, -4 }, { 26843, 10, -4 }, { 31411, 10, -4 }, { -2451, 10, -3 }, { 39828, 10, -4 }, { 4211, 10, -3 }, { 511, 10, -3 }, { -7767, 10, -4 }, { -41884, 10, -4 }, { 3107, 10, -4 }, { -9771, 10, -4 }, { -45782, 10, -4 }, { -4333, 10, -4 }, { -503, 10, -2 }, { 56486, 10, -4 }, { 59268, 10, -4 }, { -53806, 10, -4 }, { 983, 10, -4 }, { -14379, 10, -4 }, { -5437, 10, -4 }, { 9541, 10, -4 }, { 5386, 10, -4 }, { -4049, 10, -4 }, { -14392, 10, -4 }, { 25155, 10, -4 }, { 33247, 10, -4 }, { 10919, 10, -4 }, { -12099, 10, -4 }, { -34144, 10, -4 }, { -50514, 10, -4 }, { 733, 10, -3 }, { -15582, 10, -4 }, { -37248, 10, -4 }, { -53825, 10, -4 }, { -5901, 10, -4 }, { -4234, 10, -3 }, { -59035, 10, -4 }, { 60771, 10, -4 }, { 49327, 10, -4 }, { 64556, 10, -4 }, { -45152, 10, -4 }, { -61938, 10, -4 }, { -57029, 10, -4 }, { 59261, 10, -4 }, { 5298, 10, -3 }, { 69506, 10, -4 } }, y { { -5262, 10, -4 }, { 1449, 10, -3 }, { 4461, 10, -4 }, { 18385, 10, -4 }, { 34786, 10, -4 }, { 27372, 10, -4 }, { 3738, 10, -3 }, { -4153, 10, -4 }, { 934, 10, -3 }, { 1026, 10, -4 }, { 17363, 10, -4 }, { 10962, 10, -4 }, { 15352, 10, -4 }, { -18689, 10, -4 }, { -4323, 10, -4 }, { 15423, 10, -4 }, { 22985, 10, -4 }, { 128, 10, -4 }, { 9989, 10, -4 }, { -23337, 10, -4 }, { -27283, 10, -4 }, { 5995, 10, -4 }, { -36581, 10, -4 }, { -40526, 10, -4 }, { -4073, 10, -4 }, { -45176, 10, -4 }, { -17331, 10, -4 }, { -16778, 10, -4 }, { 25588, 10, -4 }, { -27514, 10, -4 }, { -423, 10, -3 }, { 15193, 10, -4 }, { 725, 10, -4 }, { 18401, 10, -4 }, { 27463, 10, -4 }, { 22398, 10, -4 }, { 11428, 10, -4 }, { -12026, 10, -4 }, { 23213, 10, -4 }, { -16895, 10, -4 }, { -23784, 10, -4 }, { 186, 10, -3 }, { 8358, 10, -4 }, { -402, 10, -2 }, { -47213, 10, -4 }, { -5823, 10, -4 }, { 51, 10, -4 }, { -55485, 10, -4 }, { -21412, 10, -4 }, { -15681, 10, -4 }, { -14454, 10, -4 }, { -25011, 10, -4 }, { -19862, 10, -4 }, { -29641, 10, -4 }, { -23872, 10, -4 }, { -36908, 10, -4 }, { 23115, 10, -4 }, { 34358, 10, -4 }, { 27927, 10, -4 } }, z { { -13804, 10, -4 }, { 5191, 10, -4 }, { 431, 10, -4 }, { -5468, 10, -4 }, { 1578, 10, -4 }, { -492, 10, -4 }, { 3806, 10, -4 }, { -485, 10, -3 }, { 13964, 10, -4 }, { -2139, 10, -4 }, { 14954, 10, -4 }, { 7533, 10, -4 }, { -8746, 10, -4 }, { -574, 10, -4 }, { -9256, 10, -4 }, { 9852, 10, -4 }, { -4166, 10, -4 }, { -6801, 10, -4 }, { 2753, 10, -4 }, { 11401, 10, -4 }, { -8656, 10, -4 }, { -11131, 10, -4 }, { 15294, 10, -4 }, { -4764, 10, -4 }, { -286, 10, -4 }, { 7211, 10, -4 }, { -6404, 10, -4 }, { -8217, 10, -4 }, { -2541, 10, -4 }, { 4328, 10, -4 }, { -15822, 10, -4 }, { 18113, 10, -4 }, { 20722, 10, -4 }, { 25548, 10, -4 }, { 10955, 10, -4 }, { -997, 10, -3 }, { -18788, 10, -4 }, { -16753, 10, -4 }, { 1722, 10, -3 }, { 17934, 10, -4 }, { -17989, 10, -4 }, { -17654, 10, -4 }, { -17469, 10, -4 }, { 24622, 10, -4 }, { -11048, 10, -4 }, { 6384, 10, -4 }, { 5935, 10, -4 }, { 10245, 10, -4 }, { -12741, 10, -4 }, { -12818, 10, -4 }, { 1583, 10, -4 }, { -7334, 10, -4 }, { -14919, 10, -4 }, { 10686, 10, -4 }, { 10687, 10, -4 }, { -271, 10, -4 }, { -13204, 10, -4 }, { -711, 10, -4 }, { 499, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0320F22F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 859521, 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 { 45698, 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 { "10190108 129 18335436664267719643", "1100329 8 17975690911992319447", "11007060 377 18411426128802595528", "11488393 25 17845104964956290775", "12788726 201 18191858140349412490", "13140716 1 18265888051862202282", "13402501 40 18270120240112100351", "14790565 3 18337952286024999794", "17980427 23 17458071477636929629", "19591789 44 18411131416198854947", "20197701 30 18408882910693586262", "21033648 29 18412822482600328528", "21279426 13 18342460313816699222", "21421861 104 17547298800119103737", "21796203 349 17684116908396060273", "22393880 68 18269552750008754821", "23559900 14 17834663899501321075", "283562 15 18411134758295042233", "3380486 145 18052554444952937235", "394222 165 18194114118928802626", "404807 78 17968651744552965083", "4258327 124 17678192688011433988", "469060 322 18261968431107750953", "5283173 99 18342176691635505892", "59755656 215 18408598159400568775", "59755656 520 18335977597997053670", "633830 44 18270672061541566084", "6442390 28 18408323259232687804", "7226269 152 18192142913544728870" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58074, 10, -2 }, { 1157, 10, -2 }, { 529, 10, -2 }, { 123, 10, -2 }, { 536, 10, -2 }, { 278, 10, -2 }, { -2, 10, -1 }, { -41, 10, -1 }, { 278, 10, -2 }, { -48, 10, -1 }, { -105, 10, -2 }, { 38, 10, -2 }, { 29, 10, -2 }, { 84, 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 { 1233484, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3248, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 75, 10, 22, 58, 43, 55, 63, 38, 76, 46, 45, 47, 74, 7, 57, 23, 59, 66, 37, 53, 54, 34, 56, 71, 44, 13, 27, 41, 69, 8, 24, 68, 5, 20, 40, 49, 32, 33, 62, 14, 72, 64, 9, 70, 21, 2, 61, 48, 15, 16, 28, 30, 31, 26, 12, 65, 67, 52, 51, 18, 35, 11, 36, 19, 25, 6, 60, 42, 39, 73, 4, 17, 3, 50 } } } } }, 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 -0.36", "10 -0.14", "11 0.14", "12 -0.14", "13 0.45", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.01", "18 0.08", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.26", "23 -0.15", "24 -0.15", "26 -0.15", "28 0.28", "29 0.28", "3 -0.81", "38 0.15", "39 0.15", "4 0.31", "40 0.15", "41 0.15", "44 0.15", "45 0.15", "48 0.15", "5 -0.34", "6 -0.42", "8 0.56", "9 0.27" } }, { 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 { 88, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 30 hydrophobe", "3 4 5 17 cation", "5 4 5 6 7 17 rings", "6 10 12 15 16 18 19 rings", "6 14 20 21 23 24 26 rings", "6 3 8 9 10 11 12 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }