PC-Compounds ::= { { id { id cid 41464369 }, 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 }, element { s, f, f, f, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 15, 15, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 24, 24, 24, 25, 25, 26, 26, 28, 28, 28, 30, 30, 31, 32, 32, 33, 33, 33 }, aid2 { 14, 17, 29, 29, 29, 16, 28, 23, 24, 32, 33, 23, 27, 15, 27, 41, 14, 18, 13, 14, 34, 35, 23, 36, 37, 16, 20, 21, 18, 25, 26, 20, 22, 29, 38, 22, 39, 40, 27, 42, 43, 30, 44, 31, 45, 32, 46, 47, 31, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 20126, 10, -4 }, { -52058, 10, -4 }, { -39319, 10, -4 }, { -42486, 10, -4 }, { 3837, 10, -4 }, { 33683, 10, -4 }, { 23408, 10, -4 }, { 23453, 10, -4 }, { 3872, 10, -4 }, { 7927, 10, -4 }, { 8561, 10, -4 }, { 33236, 10, -4 }, { 39834, 10, -4 }, { 20261, 10, -4 }, { -4942, 10, -4 }, { -6733, 10, -4 }, { 2885, 10, -4 }, { -1505, 10, -4 }, { -28643, 10, -4 }, { -15896, 10, -4 }, { -19481, 10, -4 }, { -30433, 10, -4 }, { 31261, 10, -4 }, { 26254, 10, -4 }, { -6106, 10, -4 }, { -15393, 10, -4 }, { 11333, 10, -4 }, { 3352, 10, -4 }, { -40359, 10, -4 }, { -19795, 10, -4 }, { -244, 10, -2 }, { 17482, 10, -4 }, { 36781, 10, -4 }, { 40147, 10, -4 }, { 31657, 10, -4 }, { 49346, 10, -4 }, { 41983, 10, -4 }, { -15248, 10, -4 }, { -2102, 10, -3 }, { -4027, 10, -3 }, { 15432, 10, -4 }, { 28863, 10, -4 }, { 29058, 10, -4 }, { -2583, 10, -4 }, { -19101, 10, -4 }, { -1414, 10, -4 }, { -2446, 10, -4 }, { -26925, 10, -4 }, { -35083, 10, -4 }, { 1731, 10, -3 }, { 23416, 10, -4 }, { 40807, 10, -4 }, { 37067, 10, -4 }, { 42971, 10, -4 } }, y { { -22024, 10, -4 }, { 4099, 10, -4 }, { -8964, 10, -4 }, { 11574, 10, -4 }, { 20005, 10, -4 }, { 2443, 10, -4 }, { 39028, 10, -4 }, { -16322, 10, -4 }, { 5223, 10, -4 }, { 12507, 10, -4 }, { -30765, 10, -4 }, { -31043, 10, -4 }, { -1821, 10, -3 }, { -28458, 10, -4 }, { 12309, 10, -4 }, { 16064, 10, -4 }, { -22214, 10, -4 }, { -27234, 10, -4 }, { 8061, 10, -4 }, { 8308, 10, -4 }, { 15816, 10, -4 }, { 11813, 10, -4 }, { -1097, 10, -3 }, { 10694, 10, -4 }, { -18212, 10, -4 }, { -28272, 10, -4 }, { 9077, 10, -4 }, { 33189, 10, -4 }, { 378, 10, -3 }, { -19343, 10, -4 }, { -24305, 10, -4 }, { 38556, 10, -4 }, { 43791, 10, -4 }, { -36047, 10, -4 }, { -3801, 10, -3 }, { -20671, 10, -4 }, { -11449, 10, -4 }, { 5262, 10, -4 }, { 18615, 10, -4 }, { 11656, 10, -4 }, { 15514, 10, -4 }, { 8188, 10, -4 }, { 21124, 10, -4 }, { -1431, 10, -3 }, { -32108, 10, -4 }, { 32841, 10, -4 }, { 3979, 10, -3 }, { -16278, 10, -4 }, { -25086, 10, -4 }, { 48592, 10, -4 }, { 31902, 10, -4 }, { 4397, 10, -3 }, { 53952, 10, -4 }, { 37125, 10, -4 } }, z { { -20604, 10, -4 }, { 7397, 10, -4 }, { 19223, 10, -4 }, { 25433, 10, -4 }, { -16712, 10, -4 }, { 16387, 10, -4 }, { -10432, 10, -4 }, { 25079, 10, -4 }, { 32117, 10, -4 }, { 10135, 10, -4 }, { 728, 10, -4 }, { 1856, 10, -4 }, { 72, 10, -2 }, { -4757, 10, -4 }, { 4253, 10, -4 }, { -9061, 10, -4 }, { -20427, 10, -4 }, { -8139, 10, -4 }, { 6245, 10, -4 }, { 11907, 10, -4 }, { -14723, 10, -4 }, { -7071, 10, -4 }, { 17329, 10, -4 }, { 25419, 10, -4 }, { -30442, 10, -4 }, { -5817, 10, -4 }, { 23176, 10, -4 }, { -22125, 10, -4 }, { 1442, 10, -3 }, { -27889, 10, -4 }, { -15743, 10, -4 }, { -23354, 10, -4 }, { -11008, 10, -4 }, { -5038, 10, -4 }, { 10188, 10, -4 }, { 12043, 10, -4 }, { -1162, 10, -4 }, { 22255, 10, -4 }, { -25109, 10, -4 }, { -11679, 10, -4 }, { 3949, 10, -4 }, { 35758, 10, -4 }, { 23622, 10, -4 }, { -39941, 10, -4 }, { 3646, 10, -4 }, { -3198, 10, -3 }, { -15545, 10, -4 }, { -35498, 10, -4 }, { -13923, 10, -4 }, { -27743, 10, -4 }, { -29732, 10, -4 }, { -844, 10, -4 }, { -15059, 10, -4 }, { -1709, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0278B23100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 731872, 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 { 4575, 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 { "10032420 55 17314540121560624772", "12035759 4 17540233768228261876", "12156800 1 16234535144295281250", "12422481 6 18059572542681124771", "12633257 1 17844228658446769434", "12788726 201 17196560526830228177", "13642711 20 17024563751051141992", "15274700 242 17466230051737172356", "15324884 4 18120629380442052336", "20600515 1 17905360375522208035", "35225 105 17557957783803266549", "469060 322 18192120777330933679" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62184, 10, -2 }, { 656, 10, -2 }, { 534, 10, -2 }, { 35, 10, -1 }, { 287, 10, -2 }, { 254, 10, -2 }, { -44, 10, -2 }, { 25, 10, -2 }, { -407, 10, -2 }, { -458, 10, -2 }, { 467, 10, -2 }, { -2, 10, -2 }, { 95, 10, -2 }, { -217, 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 { 1311502, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3536, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 69, 65, 16, 102, 34, 116, 36, 91, 42, 28, 84, 103, 32, 94, 113, 78, 58, 52, 128, 15, 97, 121, 2, 68, 5, 38, 80, 4, 75, 51, 126, 47, 99, 104, 46, 90, 35, 20, 18, 79, 109, 96, 26, 111, 105, 85, 125, 89, 37, 88, 73, 27, 41, 100, 93, 23, 63, 24, 76, 40, 49, 122, 120, 50, 19, 39, 115, 107, 123, 117, 82, 77, 74, 33, 92, 95, 21, 6, 124, 30, 44, 53, 118, 31, 101, 64, 112, 106, 98, 61, 29, 86, 72, 62, 67, 10, 81, 60, 7, 55, 25, 71, 110, 12, 108, 87, 114, 59, 66, 119, 43, 11, 48, 13, 56, 127, 45, 83, 22, 3, 70, 57, 54, 14, 9, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.08", "10 -0.55", "11 -0.57", "12 0.18", "13 0.06", "14 0.2", "15 0.12", "16 0.08", "17 0.04", "18 0.23", "19 -0.14", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.66", "24 0.34", "25 -0.15", "26 -0.15", "27 0.57", "28 0.28", "29 1.16", "3 -0.34", "30 -0.15", "31 -0.15", "32 0.28", "33 0.28", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.37", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "5 -0.36", "6 -0.43", "7 -0.56", "8 -0.57", "9 -0.57" } }, { 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 { 13, 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 { "9", "1 10 donor", "1 11 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "5 1 11 14 17 18 rings", "6 15 16 19 20 21 22 rings", "6 17 18 25 26 30 31 rings" } } }, count { heavy-atom 33, 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 4 } } }