PC-Compounds ::= { { id { id cid 53092409 }, 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 }, element { s, o, 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, 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, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 14, 15, 15, 16, 17, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 11, 18, 10, 12, 25, 26, 14, 24, 11, 14, 15, 9, 11, 13, 24, 40, 10, 16, 33, 34, 13, 20, 19, 16, 18, 35, 36, 19, 21, 22, 23, 37, 21, 38, 39, 41, 42, 43, 44, 45, 46, 25, 47, 48, 28, 29, 28, 30, 32, 49, 31, 50, 31, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { -15287, 10, -4 }, { 20119, 10, -4 }, { -93, 10, -3 }, { -3262, 10, -3 }, { 27094, 10, -4 }, { -23107, 10, -4 }, { 373, 10, -4 }, { 20205, 10, -4 }, { 1162, 10, -4 }, { 14989, 10, -4 }, { -11481, 10, -4 }, { 31577, 10, -4 }, { 31729, 10, -4 }, { -2297, 10, -3 }, { -34417, 10, -4 }, { -9344, 10, -4 }, { 55059, 10, -4 }, { -32217, 10, -4 }, { 4347, 10, -3 }, { 43166, 10, -4 }, { 54906, 10, -4 }, { 67622, 10, -4 }, { -42318, 10, -4 }, { 18605, 10, -4 }, { 4517, 10, -4 }, { -14552, 10, -4 }, { -33825, 10, -4 }, { -20004, 10, -4 }, { -22922, 10, -4 }, { -42196, 10, -4 }, { -36744, 10, -4 }, { -39658, 10, -4 }, { 14983, 10, -4 }, { 21218, 10, -4 }, { -44006, 10, -4 }, { -8352, 10, -4 }, { 44309, 10, -4 }, { 43217, 10, -4 }, { 63869, 10, -4 }, { 12015, 10, -4 }, { 74975, 10, -4 }, { 65584, 10, -4 }, { 72109, 10, -4 }, { -39983, 10, -4 }, { -5236, 10, -3 }, { -42601, 10, -4 }, { 491, 10, -3 }, { -997, 10, -4 }, { -13405, 10, -4 }, { -1908, 10, -3 }, { -52979, 10, -4 }, { -43267, 10, -4 }, { -43758, 10, -4 }, { -32148, 10, -4 }, { -47641, 10, -4 } }, y { { -1416, 10, -4 }, { -13742, 10, -4 }, { 24225, 10, -4 }, { -34243, 10, -4 }, { 30724, 10, -4 }, { -18816, 10, -4 }, { -14516, 10, -4 }, { 11451, 10, -4 }, { -23737, 10, -4 }, { -25929, 10, -4 }, { -12573, 10, -4 }, { -8907, 10, -4 }, { 3571, 10, -4 }, { -28158, 10, -4 }, { -14857, 10, -4 }, { -3047, 10, -3 }, { 539, 10, -4 }, { -5688, 10, -4 }, { 8293, 10, -4 }, { -16662, 10, -4 }, { -11939, 10, -4 }, { 558, 10, -3 }, { 498, 10, -4 }, { 24105, 10, -4 }, { 29385, 10, -4 }, { 22432, 10, -4 }, { 10479, 10, -4 }, { 12306, 10, -4 }, { 30729, 10, -4 }, { 18778, 10, -4 }, { 28902, 10, -4 }, { -347, 10, -4 }, { -33163, 10, -4 }, { -30185, 10, -4 }, { -1913, 10, -3 }, { -37649, 10, -4 }, { 17855, 10, -4 }, { -26357, 10, -4 }, { -18072, 10, -4 }, { 7373, 10, -4 }, { -2427, 10, -4 }, { 9769, 10, -4 }, { 13336, 10, -4 }, { -1591, 10, -4 }, { -3379, 10, -4 }, { 11354, 10, -4 }, { 40315, 10, -4 }, { 26187, 10, -4 }, { 5874, 10, -4 }, { 3887, 10, -3 }, { 17449, 10, -4 }, { 3539, 10, -3 }, { 3866, 10, -4 }, { -7858, 10, -4 }, { -5564, 10, -4 } }, z { { 24786, 10, -4 }, { -13643, 10, -4 }, { -8956, 10, -4 }, { -7225, 10, -4 }, { 10529, 10, -4 }, { 7505, 10, -4 }, { 7052, 10, -4 }, { -1142, 10, -4 }, { -3189, 10, -4 }, { -8612, 10, -4 }, { 1177, 10, -3 }, { -7809, 10, -4 }, { -1576, 10, -4 }, { -2712, 10, -4 }, { 14302, 10, -4 }, { -8235, 10, -4 }, { 392, 10, -3 }, { 23829, 10, -4 }, { 429, 10, -3 }, { -8178, 10, -4 }, { -2314, 10, -4 }, { 10181, 10, -4 }, { 32801, 10, -4 }, { 4636, 10, -4 }, { 3013, 10, -4 }, { -938, 10, -3 }, { -17708, 10, -4 }, { -17274, 10, -4 }, { -1918, 10, -4 }, { -10248, 10, -4 }, { -2354, 10, -4 }, { -26142, 10, -4 }, { -16847, 10, -4 }, { -628, 10, -4 }, { 11724, 10, -4 }, { -16296, 10, -4 }, { 9256, 10, -4 }, { -13088, 10, -4 }, { -2709, 10, -4 }, { -5602, 10, -4 }, { 11512, 10, -4 }, { 20094, 10, -4 }, { 3894, 10, -4 }, { 43291, 10, -4 }, { 30786, 10, -4 }, { 31399, 10, -4 }, { 2451, 10, -4 }, { 11937, 10, -4 }, { -23045, 10, -4 }, { 4155, 10, -4 }, { -10522, 10, -4 }, { 3418, 10, -4 }, { -35375, 10, -4 }, { -28818, 10, -4 }, { -20754, 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 "032A203900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 963683, 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 { 4576, 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 { "108634 29 18341329994805175798", "12035758 1 18189070736924085273", "12156800 1 17977061860646150339", "12422481 6 18044970963591298105", "12608794 3 18264786504863358427", "12633257 1 18200049441725319760", "13402501 40 18336546023453807741", "13560911 43 18119798364557872890", "13726171 33 17825988941995744948", "16067689 68 14906204873871777366", "17492 54 18043225999930239309", "17980427 23 17417820577462916010", "19315092 285 16556190579500281749", "20764821 26 18337393845682043596", "21033648 144 18127126605525665966", "22182313 1 18193859066654375350", "3380486 145 18410302414411594739", "35225 105 17532346760704764151", "437795 51 18117843188793659981", "469060 322 18262246611438804963", "5081480 168 17272038405458528134", "508706 21 18410290298488246326", "56638632 10 18131637811028779208", "9981440 41 18189045409153930027" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62397, 10, -2 }, { 1092, 10, -2 }, { 42, 10, -1 }, { 227, 10, -2 }, { 1541, 10, -2 }, { 2, 10, -1 }, { 114, 10, -2 }, { 124, 10, -2 }, { 132, 10, -2 }, { -247, 10, -2 }, { -84, 10, -2 }, { -372, 10, -2 }, { -26, 10, -2 }, { 211, 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 { 1339656, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3458, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 107, 110, 17, 131, 83, 68, 75, 85, 84, 120, 57, 137, 117, 52, 125, 81, 20, 104, 94, 13, 111, 67, 56, 127, 3, 63, 93, 143, 39, 106, 103, 128, 133, 65, 142, 4, 27, 122, 97, 119, 6, 9, 79, 72, 118, 71, 26, 123, 139, 129, 8, 61, 105, 59, 141, 102, 109, 66, 29, 140, 114, 88, 43, 25, 18, 48, 64, 135, 73, 70, 124, 49, 108, 36, 115, 100, 89, 2, 95, 80, 11, 46, 101, 50, 22, 31, 74, 98, 121, 7, 78, 45, 77, 19, 53, 10, 90, 87, 30, 138, 55, 32, 132, 112, 62, 5, 33, 37, 16, 136, 91, 82, 134, 12, 99, 86, 24, 44, 21, 130, 92, 23, 15, 116, 41, 113, 14, 28, 58, 60, 96, 42, 76, 47, 38, 69, 40, 35, 51, 126, 54, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.24", "10 0.42", "11 0.65", "12 0.08", "13 0.12", "14 0.62", "15 -0.04", "16 -0.14", "17 -0.14", "18 -0.04", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.14", "23 0.14", "24 0.57", "25 0.34", "26 0.08", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.14", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "6 -0.23", "7 -0.62", "8 -0.55", "9 0.03" } }, { 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 { 8, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 6 11 15 18 rings", "6 12 13 17 19 20 21 rings", "6 26 27 28 29 30 31 rings", "6 6 7 9 11 14 16 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 3 } } }