PC-Compounds ::= { { id { id cid 44357146 }, 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, 68, 69, 70, 71, 72, 73, 74, 75 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, o, n, 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, 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, h, h }, charge { { aid 11, value -1 }, { aid 13, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 35, 35, 35, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 7, 10, 11, 12, 9, 10, 13, 14, 23, 24, 21, 56, 22, 57, 26, 59, 29, 27, 60, 30, 23, 31, 32, 25, 28, 53, 32, 33, 31, 36, 34, 35, 61, 34, 36, 22, 23, 42, 24, 43, 44, 29, 45, 26, 30, 46, 27, 47, 28, 48, 49, 50, 51, 52, 54, 55, 33, 58, 34, 37, 62, 63, 64, 38, 65, 66, 39, 67, 68, 40, 69, 70, 41, 71, 72, 73, 74, 75 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, 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, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 4, top 22, bottom 23, below 42, parity any, type tetrahedral }, tetrahedral { center 22, above 5, top 24, bottom 21, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 3, top 15, bottom 21, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 3, top 22, bottom 29, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 16, top 26, bottom 30, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 6, top 25, bottom 27, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 8, top 26, bottom 28, below 48, 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, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { -41605, 10, -4 }, { -12967, 10, -4 }, { -30716, 10, -4 }, { -37041, 10, -4 }, { -33346, 10, -4 }, { -5464, 10, -4 }, { -50032, 10, -4 }, { 2331, 10, -3 }, { -3595, 10, -4 }, { -27044, 10, -4 }, { -4042, 10, -3 }, { -46991, 10, -4 }, { -7994, 10, -4 }, { -14656, 10, -4 }, { -8612, 10, -4 }, { 15978, 10, -4 }, { 13574, 10, -4 }, { -11886, 10, -4 }, { 30119, 10, -4 }, { 936, 10, -3 }, { -29969, 10, -4 }, { -39758, 10, -4 }, { -22889, 10, -4 }, { -429, 10, -2 }, { 6036, 10, -4 }, { 3377, 10, -4 }, { 17159, 10, -4 }, { 25003, 10, -4 }, { -47632, 10, -4 }, { -6252, 10, -4 }, { -437, 10, -3 }, { 2524, 10, -4 }, { 9413, 10, -4 }, { 16315, 10, -4 }, { 37925, 10, -4 }, { -411, 10, -3 }, { 52719, 10, -4 }, { 58628, 10, -4 }, { 73606, 10, -4 }, { 80097, 10, -4 }, { 95107, 10, -4 }, { -23017, 10, -4 }, { -48835, 10, -4 }, { -22161, 10, -4 }, { -50192, 10, -4 }, { 10817, 10, -4 }, { -1024, 10, -4 }, { 16724, 10, -4 }, { 28092, 10, -4 }, { 34008, 10, -4 }, { -40148, 10, -4 }, { -56972, 10, -4 }, { 11203, 10, -4 }, { -9041, 10, -4 }, { -14854, 10, -4 }, { -30452, 10, -4 }, { -31096, 10, -4 }, { 1962, 10, -4 }, { -6546, 10, -4 }, { 32208, 10, -4 }, { 34783, 10, -4 }, { 36604, 10, -4 }, { 34509, 10, -4 }, { -9362, 10, -4 }, { 54063, 10, -4 }, { 58226, 10, -4 }, { 53578, 10, -4 }, { 57062, 10, -4 }, { 75167, 10, -4 }, { 78702, 10, -4 }, { 75373, 10, -4 }, { 78209, 10, -4 }, { 100197, 10, -4 }, { 97386, 10, -4 }, { 99194, 10, -4 } }, y { { -3848, 10, -4 }, { -11351, 10, -4 }, { 2241, 10, -4 }, { 11943, 10, -4 }, { 32095, 10, -4 }, { -43553, 10, -4 }, { -32, 10, -4 }, { -56987, 10, -4 }, { -12198, 10, -4 }, { -684, 10, -3 }, { 8608, 10, -4 }, { -16726, 10, -4 }, { 11, 10, -3 }, { -25199, 10, -4 }, { 8733, 10, -4 }, { -25082, 10, -4 }, { 10162, 10, -4 }, { 19127, 10, -4 }, { 22717, 10, -4 }, { 26094, 10, -4 }, { 16982, 10, -4 }, { 22279, 10, -4 }, { 5431, 10, -4 }, { 9844, 10, -4 }, { -31077, 10, -4 }, { -44739, 10, -4 }, { -49051, 10, -4 }, { -36051, 10, -4 }, { 12416, 10, -4 }, { -22217, 10, -4 }, { 14823, 10, -4 }, { 6131, 10, -4 }, { 15614, 10, -4 }, { 21514, 10, -4 }, { 28714, 10, -4 }, { 24638, 10, -4 }, { 29064, 10, -4 }, { 15072, 10, -4 }, { 15807, 10, -4 }, { 2074, 10, -4 }, { 2716, 10, -4 }, { 24642, 10, -4 }, { 26644, 10, -4 }, { -3616, 10, -4 }, { 3559, 10, -4 }, { -32404, 10, -4 }, { -51657, 10, -4 }, { -54844, 10, -4 }, { -34715, 10, -4 }, { -35777, 10, -4 }, { 18093, 10, -4 }, { 18116, 10, -4 }, { -21808, 10, -4 }, { -17451, 10, -4 }, { -28237, 10, -4 }, { 8257, 10, -4 }, { 39586, 10, -4 }, { 13, 10, -2 }, { -52429, 10, -4 }, { -59316, 10, -4 }, { 19558, 10, -4 }, { 23087, 10, -4 }, { 38978, 10, -4 }, { 28436, 10, -4 }, { 34958, 10, -4 }, { 34214, 10, -4 }, { 989, 10, -3 }, { 9072, 10, -4 }, { 2177, 10, -3 }, { 21077, 10, -4 }, { -3057, 10, -4 }, { -4064, 10, -4 }, { 7421, 10, -4 }, { 849, 10, -3 }, { -7356, 10, -4 } }, z { { -23518, 10, -4 }, { -23697, 10, -4 }, { 10157, 10, -4 }, { 40342, 10, -4 }, { 10683, 10, -4 }, { 18189, 10, -4 }, { -10033, 10, -4 }, { 185, 10, -3 }, { -10321, 10, -4 }, { -16741, 10, -4 }, { -32027, 10, -4 }, { -29363, 10, -4 }, { -32234, 10, -4 }, { -2956, 10, -3 }, { 18063, 10, -4 }, { 9872, 10, -4 }, { 19683, 10, -4 }, { -3646, 10, -4 }, { -2376, 10, -4 }, { -13429, 10, -4 }, { 29029, 10, -4 }, { 1873, 10, -3 }, { 21838, 10, -4 }, { 10522, 10, -4 }, { 821, 10, -4 }, { 7102, 10, -4 }, { 11933, 10, -4 }, { 13693, 10, -4 }, { -367, 10, -3 }, { -644, 10, -4 }, { 6597, 10, -4 }, { 256, 10, -2 }, { 7798, 10, -4 }, { -2743, 10, -4 }, { -1293, 10, -3 }, { -13219, 10, -4 }, { -9189, 10, -4 }, { -7124, 10, -4 }, { -404, 10, -3 }, { -2184, 10, -4 }, { 184, 10, -4 }, { 32627, 10, -4 }, { 23014, 10, -4 }, { 27988, 10, -4 }, { 15793, 10, -4 }, { -8981, 10, -4 }, { -159, 10, -4 }, { 21215, 10, -4 }, { 24114, 10, -4 }, { 7462, 10, -4 }, { -9271, 10, -4 }, { -3668, 10, -4 }, { 1828, 10, -3 }, { 8778, 10, -4 }, { -378, 10, -3 }, { 46473, 10, -4 }, { 16461, 10, -4 }, { 35258, 10, -4 }, { 22009, 10, -4 }, { 501, 10, -3 }, { 6055, 10, -4 }, { -22247, 10, -4 }, { -14713, 10, -4 }, { -21917, 10, -4 }, { -31, 10, -4 }, { -17154, 10, -4 }, { 1102, 10, -4 }, { -1617, 10, -3 }, { 5037, 10, -4 }, { -12203, 10, -4 }, { 6276, 10, -4 }, { -11074, 10, -4 }, { -8288, 10, -4 }, { 9199, 10, -4 }, { 1455, 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 "02A4D61A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 640105, 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 { 132588, 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 { "10305334 12 18412550933482611662", "11007060 377 18342451599629079880", "11443803 9 17489041374554040569", "11578080 2 14779810625873946984", "12156800 1 17254048431979840087", "13383668 90 16660656193067579890", "133893 2 18338797798014367833", "14747281 78 16590812848055265245", "14856354 85 15068615028625714460", "15439362 3 18190749626634149761", "23419403 2 17459202780633196329", "469060 322 17831835985380234890", "59444896 2 18130505240968867667" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 75114, 10, -2 }, { 139, 10, -1 }, { 586, 10, -2 }, { 336, 10, -2 }, { 3688, 10, -2 }, { 1053, 10, -2 }, { 3, 10, -1 }, { -92, 10, -1 }, { 303, 10, -2 }, { 374, 10, -2 }, { -169, 10, -2 }, { -594, 10, -2 }, { -25, 10, -2 }, { -377, 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 { 1535159, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4367, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 18, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 116, 54, 6, 88, 19, 46, 26, 85, 7, 122, 100, 115, 53, 4, 126, 42, 90, 64, 21, 43, 105, 5, 31, 16, 110, 95, 59, 25, 33, 72, 37, 76, 48, 120, 70, 23, 38, 22, 28, 101, 113, 78, 112, 109, 35, 65, 121, 96, 73, 10, 2, 27, 18, 134, 66, 15, 124, 137, 117, 55, 132, 13, 14, 9, 98, 58, 93, 3, 127, 77, 12, 75, 104, 45, 107, 49, 108, 61, 44, 17, 32, 133, 97, 128, 129, 130, 92, 30, 87, 119, 123, 39, 11, 41, 51, 40, 138, 68, 91, 106, 36, 62, 69, 118, 29, 86, 79, 71, 103, 84, 57, 60, 20, 56, 135, 34, 50, 139, 125, 67, 24, 80, 94, 47, 111, 89, 131, 74, 99, 83, 114, 8, 136, 52, 81, 63, 82, 102 } } } } }, 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 1.44", "10 -0.54", "11 -0.95", "12 -0.95", "13 -0.95", "14 -0.95", "15 0.05", "16 -0.9", "17 -0.57", "18 -0.57", "19 -0.87", "2 1.44", "20 -0.62", "21 0.28", "22 0.28", "23 0.54", "24 0.28", "25 0.27", "26 0.28", "27 0.28", "28 0.27", "29 0.28", "3 -0.56", "30 0.28", "31 0.11", "32 0.04", "33 0.23", "34 0.41", "35 0.37", "36 0.47", "4 -0.68", "5 -0.68", "53 0.36", "56 0.4", "57 0.4", "58 0.15", "59 0.4", "6 -0.68", "60 0.4", "61 0.4", "64 0.15", "7 -0.55", "8 -0.68", "9 -0.55" } }, { 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 { 17, 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 { "26", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 16 cation", "1 16 donor", "1 19 cation", "1 19 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 41 hydrophobe", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 8 acceptor", "1 8 donor", "3 15 17 32 cation", "3 15 18 31 cation", "3 18 20 36 cation", "4 37 38 39 40 hydrophobe", "5 15 17 31 32 33 rings", "5 16 25 26 27 28 rings", "5 3 21 22 23 24 rings", "6 18 20 31 33 34 36 rings" } } }, count { heavy-atom 41, atom-chiral 7, atom-chiral-def 5, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }