PC-Compounds ::= { { id { id cid 24982644 }, 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, 60, 61, 62, 63, 64, 65, 66, 67 }, element { s, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35 }, aid2 { 3, 4, 6, 14, 10, 11, 18, 8, 9, 18, 20, 22, 10, 36, 37, 11, 38, 39, 12, 40, 13, 41, 42, 43, 44, 45, 46, 47, 15, 16, 17, 48, 19, 49, 18, 21, 21, 52, 23, 50, 51, 53, 24, 54, 55, 25, 56, 57, 26, 27, 28, 29, 30, 58, 31, 59, 32, 60, 33, 61, 34, 62, 34, 63, 35, 64, 35, 65, 66, 67 }, order { double, 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, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 8, bottom 12, below 40, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 9, bottom 13, below 41, parity any, 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, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 25093, 10, -4 }, { 34592, 10, -4 }, { 36721, 10, -4 }, { 16219, 10, -4 }, { -2774, 10, -3 }, { 29922, 10, -4 }, { -24444, 10, -4 }, { 18845, 10, -4 }, { 39998, 10, -4 }, { 24788, 10, -4 }, { 45332, 10, -4 }, { 14007, 10, -4 }, { 54603, 10, -4 }, { 15413, 10, -4 }, { 175, 10, -3 }, { 21431, 10, -4 }, { -5895, 10, -4 }, { -20134, 10, -4 }, { 13785, 10, -4 }, { -15094, 10, -4 }, { 123, 10, -4 }, { -38511, 10, -4 }, { -12463, 10, -4 }, { -42955, 10, -4 }, { -3028, 10, -4 }, { -42022, 10, -4 }, { -4802, 10, -3 }, { 10713, 10, -4 }, { -8046, 10, -4 }, { -4615, 10, -3 }, { -52149, 10, -4 }, { 19435, 10, -4 }, { 678, 10, -4 }, { -51214, 10, -4 }, { 14418, 10, -4 }, { 1384, 10, -3 }, { 11592, 10, -4 }, { 48287, 10, -4 }, { 35199, 10, -4 }, { 2945, 10, -3 }, { 51228, 10, -4 }, { 9368, 10, -4 }, { 6202, 10, -4 }, { 18374, 10, -4 }, { 4979, 10, -3 }, { 63607, 10, -4 }, { 57604, 10, -4 }, { -3052, 10, -4 }, { 32058, 10, -4 }, { -1903, 10, -3 }, { -5636, 10, -4 }, { 18468, 10, -4 }, { -5743, 10, -4 }, { -40407, 10, -4 }, { -44468, 10, -4 }, { -21946, 10, -4 }, { -8515, 10, -4 }, { -38196, 10, -4 }, { -48861, 10, -4 }, { 14744, 10, -4 }, { -18729, 10, -4 }, { -45443, 10, -4 }, { -56104, 10, -4 }, { 30136, 10, -4 }, { -3228, 10, -4 }, { -54436, 10, -4 }, { 21211, 10, -4 } }, y { { -299, 10, -2 }, { 74, 10, -2 }, { -34874, 10, -4 }, { -38917, 10, -4 }, { -18241, 10, -4 }, { -17405, 10, -4 }, { 1448, 10, -4 }, { -10107, 10, -4 }, { -7849, 10, -4 }, { -1632, 10, -4 }, { 954, 10, -4 }, { 6727, 10, -4 }, { -6513, 10, -4 }, { -20604, 10, -4 }, { -18866, 10, -4 }, { -14994, 10, -4 }, { -11517, 10, -4 }, { -9679, 10, -4 }, { -7645, 10, -4 }, { 11312, 10, -4 }, { -5906, 10, -4 }, { 3882, 10, -4 }, { 22788, 10, -4 }, { -3007, 10, -4 }, { 33168, 10, -4 }, { 3578, 10, -4 }, { -15991, 10, -4 }, { 31909, 10, -4 }, { 44021, 10, -4 }, { -282, 10, -3 }, { -22389, 10, -4 }, { 41503, 10, -4 }, { 53615, 10, -4 }, { -15804, 10, -4 }, { 52357, 10, -4 }, { -3516, 10, -4 }, { -17167, 10, -4 }, { -13193, 10, -4 }, { -1412, 10, -4 }, { -8018, 10, -4 }, { 9021, 10, -4 }, { 13663, 10, -4 }, { 403, 10, -4 }, { 12849, 10, -4 }, { -15279, 10, -4 }, { -993, 10, -3 }, { 17, 10, -4 }, { -23169, 10, -4 }, { -16193, 10, -4 }, { 15203, 10, -4 }, { 6486, 10, -4 }, { -3282, 10, -4 }, { -238, 10, -4 }, { 14671, 10, -4 }, { 172, 10, -4 }, { 27654, 10, -4 }, { 19114, 10, -4 }, { 13727, 10, -4 }, { -2124, 10, -3 }, { 23476, 10, -4 }, { 45097, 10, -4 }, { 2316, 10, -4 }, { -32495, 10, -4 }, { 40512, 10, -4 }, { 62062, 10, -4 }, { -20784, 10, -4 }, { 59822, 10, -4 } }, z { { 204, 10, -3 }, { -2143, 10, -3 }, { 9079, 10, -4 }, { -4994, 10, -4 }, { 22767, 10, -4 }, { -8617, 10, -4 }, { 10604, 10, -4 }, { -15424, 10, -4 }, { -3175, 10, -4 }, { -2666, 10, -3 }, { -14482, 10, -4 }, { -33434, 10, -4 }, { -24055, 10, -4 }, { 13512, 10, -4 }, { 11309, 10, -4 }, { 24775, 10, -4 }, { 20369, 10, -4 }, { 18059, 10, -4 }, { 33837, 10, -4 }, { 5236, 10, -4 }, { 31633, 10, -4 }, { 7738, 10, -4 }, { 14956, 10, -4 }, { -4841, 10, -4 }, { 9394, 10, -4 }, { -17101, 10, -4 }, { -4268, 10, -4 }, { 11437, 10, -4 }, { 2212, 10, -4 }, { -28788, 10, -4 }, { -15954, 10, -4 }, { 6296, 10, -4 }, { -2929, 10, -4 }, { -28215, 10, -4 }, { -888, 10, -4 }, { -8262, 10, -4 }, { -19588, 10, -4 }, { 1566, 10, -4 }, { 4276, 10, -4 }, { -34248, 10, -4 }, { -9964, 10, -4 }, { -26329, 10, -4 }, { -37772, 10, -4 }, { -41398, 10, -4 }, { -28497, 10, -4 }, { -18851, 10, -4 }, { -32317, 10, -4 }, { 2556, 10, -4 }, { 2668, 10, -3 }, { -4216, 10, -4 }, { 2618, 10, -4 }, { 42611, 10, -4 }, { 38815, 10, -4 }, { 722, 10, -3 }, { 16174, 10, -4 }, { 17598, 10, -4 }, { 24479, 10, -4 }, { -17712, 10, -4 }, { 5206, 10, -4 }, { 16982, 10, -4 }, { 535, 10, -4 }, { -38331, 10, -4 }, { -15507, 10, -4 }, { 7871, 10, -4 }, { -853, 10, -3 }, { -37313, 10, -4 }, { -4897, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017D347400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 832646, 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 { 40617, 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 { "10556698 54 17682914974599307357", "11477941 20 18269001886525775782", "11763715 3 18120069724786310171", "11828422 8 17314763365228843253", "12788726 201 18048606927736843521", "13383661 66 16111482330127263127", "13512321 179 8209703242468968855", "13642711 20 18264765643695063180", "14114206 34 18189072939709882756", "14114207 22 17537395804305527880", "15297060 5 16758303481043640001", "19319366 153 17681283157525376593", "20764821 26 18048912789965239264", "2132832 1 17898003521803645842", "21857420 4 17832099937227585189", "26353 1 18269538473880393457", "3388396 114 18335995185925287956", "46194498 28 17903596927065952951", "469060 322 17917162623238399060", "6669772 16 17979067515884185613" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69069, 10, -2 }, { 943, 10, -2 }, { 602, 10, -2 }, { 37, 10, -1 }, { 79, 10, -1 }, { 101, 10, -1 }, { 48, 10, -2 }, { -716, 10, -2 }, { 902, 10, -2 }, { -391, 10, -2 }, { -108, 10, -2 }, { -4, 10, -1 }, { -169, 10, -2 }, { -107, 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 { 1455531, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3883, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 86, 29, 46, 19, 13, 82, 96, 79, 43, 80, 11, 98, 76, 64, 91, 35, 22, 73, 39, 101, 77, 69, 17, 6, 23, 63, 2, 94, 104, 107, 100, 48, 78, 84, 58, 92, 18, 103, 90, 30, 93, 28, 67, 105, 71, 15, 31, 95, 7, 108, 56, 3, 52, 65, 4, 36, 25, 9, 75, 32, 53, 59, 74, 24, 16, 99, 72, 45, 5, 106, 109, 85, 47, 60, 50, 27, 61, 81, 44, 87, 21, 57, 14, 54, 42, 51, 10, 8, 88, 37, 38, 102, 26, 55, 40, 62, 41, 33, 97, 12, 34, 70, 68, 83, 20, 49, 89, 66 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 1.45", "10 0.28", "11 0.28", "14 -0.01", "15 -0.15", "16 -0.15", "17 0.09", "18 0.54", "19 -0.15", "2 -0.56", "20 0.3", "21 -0.15", "22 0.44", "23 0.14", "24 -0.14", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.65", "48 0.15", "49 0.15", "5 -0.57", "52 0.15", "53 0.15", "58 0.15", "59 0.15", "6 -0.85", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.66", "8 0.36", "9 0.36" } }, { 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 { 102, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "6 14 15 16 17 19 21 rings", "6 2 6 8 9 10 11 rings", "6 24 26 27 30 31 34 rings", "6 25 28 29 32 33 35 rings" } } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }