PC-Compounds ::= { { id { id cid 60190464 }, 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 }, element { s, f, o, o, o, o, o, o, 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, 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, 1, 1, 2, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35, 36, 36, 37, 37, 37, 38, 38, 39, 39, 41, 41, 41 }, aid2 { 3, 4, 9, 25, 40, 22, 56, 23, 28, 37, 32, 41, 14, 15, 16, 19, 23, 18, 21, 49, 23, 31, 55, 14, 15, 16, 17, 42, 43, 44, 45, 46, 47, 18, 20, 19, 22, 48, 21, 24, 26, 50, 51, 27, 52, 29, 30, 28, 53, 28, 54, 32, 57, 33, 58, 35, 36, 34, 34, 59, 60, 38, 61, 39, 62, 63, 64, 65, 40, 66, 40, 67, 68, 69, 70 }, order { double, 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, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 10, top 18, bottom 22, below 48, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 32769, 10, -4 }, { -7725, 10, -3 }, { 29375, 10, -4 }, { 3701, 10, -3 }, { -32599, 10, -4 }, { -21025, 10, -4 }, { 11913, 10, -4 }, { 53358, 10, -4 }, { 20051, 10, -4 }, { -17107, 10, -4 }, { -14335, 10, -4 }, { -39046, 10, -4 }, { 5004, 10, -4 }, { 20292, 10, -4 }, { 6247, 10, -4 }, { -2608, 10, -4 }, { 27, 10, -4 }, { -12197, 10, -4 }, { -21896, 10, -4 }, { 5399, 10, -4 }, { -3805, 10, -4 }, { -2365, 10, -3 }, { -25507, 10, -4 }, { 1691, 10, -3 }, { 45432, 10, -4 }, { -189, 10, -3 }, { 18931, 10, -4 }, { 9681, 10, -4 }, { 44382, 10, -4 }, { 56475, 10, -4 }, { -48806, 10, -4 }, { 54377, 10, -4 }, { 66471, 10, -4 }, { 65422, 10, -4 }, { -62001, 10, -4 }, { -45221, 10, -4 }, { 2069, 10, -4 }, { -71608, 10, -4 }, { -54828, 10, -4 }, { -68022, 10, -4 }, { 41807, 10, -4 }, { 23763, 10, -4 }, { 26702, 10, -4 }, { 636, 10, -3 }, { -636, 10, -4 }, { 199, 10, -4 }, { -291, 10, -4 }, { -31431, 10, -4 }, { -22542, 10, -4 }, { -28066, 10, -4 }, { -14172, 10, -4 }, { 24238, 10, -4 }, { -9506, 10, -4 }, { 27855, 10, -4 }, { -4248, 10, -3 }, { -33623, 10, -4 }, { 35581, 10, -4 }, { 57532, 10, -4 }, { 75068, 10, -4 }, { 73238, 10, -4 }, { -64927, 10, -4 }, { -35105, 10, -4 }, { 5463, 10, -4 }, { -7582, 10, -4 }, { 1237, 10, -4 }, { -81882, 10, -4 }, { -52038, 10, -4 }, { 42644, 10, -4 }, { 32618, 10, -4 }, { 41453, 10, -4 } }, y { { 11028, 10, -4 }, { 34909, 10, -4 }, { 21644, 10, -4 }, { -1955, 10, -4 }, { -22951, 10, -4 }, { 26133, 10, -4 }, { -68284, 10, -4 }, { 47243, 10, -4 }, { 898, 10, -3 }, { 3914, 10, -4 }, { -33018, 10, -4 }, { 11528, 10, -4 }, { -2118, 10, -4 }, { 49, 10, -4 }, { 4007, 10, -4 }, { 6443, 10, -4 }, { -16797, 10, -4 }, { -19575, 10, -4 }, { -9954, 10, -4 }, { -28713, 10, -4 }, { -38831, 10, -4 }, { -12158, 10, -4 }, { 14792, 10, -4 }, { -32201, 10, -4 }, { 17137, 10, -4 }, { -52195, 10, -4 }, { -45531, 10, -4 }, { -55371, 10, -4 }, { 29934, 10, -4 }, { 9162, 10, -4 }, { 175, 10, -2 }, { 34756, 10, -4 }, { 13987, 10, -4 }, { 26783, 10, -4 }, { 12988, 10, -4 }, { 27892, 10, -4 }, { -77904, 10, -4 }, { 18866, 10, -4 }, { 3377, 10, -3 }, { 29256, 10, -4 }, { 5486, 10, -3 }, { 5383, 10, -4 }, { -8678, 10, -4 }, { -3108, 10, -4 }, { 12167, 10, -4 }, { 3689, 10, -4 }, { 17074, 10, -4 }, { -1162, 10, -3 }, { -37951, 10, -4 }, { -332, 10, -3 }, { -14394, 10, -4 }, { -24737, 10, -4 }, { -59364, 10, -4 }, { -48139, 10, -4 }, { 3867, 10, -4 }, { -24147, 10, -4 }, { 35707, 10, -4 }, { -847, 10, -4 }, { 7777, 10, -4 }, { 30485, 10, -4 }, { 4898, 10, -4 }, { 31646, 10, -4 }, { -87616, 10, -4 }, { -75852, 10, -4 }, { -78811, 10, -4 }, { 15358, 10, -4 }, { 41824, 10, -4 }, { 64511, 10, -4 }, { 50123, 10, -4 }, { 56955, 10, -4 } }, z { { -17547, 10, -4 }, { -23657, 10, -4 }, { -26825, 10, -4 }, { -22424, 10, -4 }, { 33243, 10, -4 }, { 81, 10, -2 }, { -12355, 10, -4 }, { 12378, 10, -4 }, { -6396, 10, -4 }, { 13445, 10, -4 }, { 9012, 10, -4 }, { 9048, 10, -4 }, { 4581, 10, -4 }, { 5692, 10, -4 }, { -9602, 10, -4 }, { 14875, 10, -4 }, { 4653, 10, -4 }, { 1028, 10, -3 }, { 16299, 10, -4 }, { -808, 10, -4 }, { 2254, 10, -4 }, { 31304, 10, -4 }, { 9944, 10, -4 }, { -8176, 10, -4 }, { -6843, 10, -4 }, { -1457, 10, -4 }, { -11954, 10, -4 }, { -8599, 10, -4 }, { -1394, 10, -4 }, { -3841, 10, -4 }, { 689, 10, -4 }, { 7056, 10, -4 }, { 4609, 10, -4 }, { 10058, 10, -4 }, { 1049, 10, -4 }, { -7896, 10, -4 }, { -8621, 10, -4 }, { -7178, 10, -4 }, { -16124, 10, -4 }, { -15766, 10, -4 }, { 8895, 10, -4 }, { 14603, 10, -4 }, { 4264, 10, -4 }, { -17931, 10, -4 }, { -11983, 10, -4 }, { 25116, 10, -4 }, { 13646, 10, -4 }, { 11175, 10, -4 }, { 12252, 10, -4 }, { 36034, 10, -4 }, { 36323, 10, -4 }, { -11052, 10, -4 }, { 1347, 10, -4 }, { -17594, 10, -4 }, { 14754, 10, -4 }, { 42838, 10, -4 }, { -4013, 10, -4 }, { -7919, 10, -4 }, { 6953, 10, -4 }, { 16635, 10, -4 }, { 7694, 10, -4 }, { -8814, 10, -4 }, { -12372, 10, -4 }, { -13378, 10, -4 }, { 2263, 10, -4 }, { -6901, 10, -4 }, { -22855, 10, -4 }, { 14, 10, -1 }, { 12515, 10, -4 }, { -185, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03966F0000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1167528, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 81402, 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 { "10256941 240 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41 18336554892735198251" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 7852, 10, -1 }, { 1541, 10, -2 }, { 1018, 10, -2 }, { 219, 10, -2 }, { 955, 10, -2 }, { 2014, 10, -2 }, { 56, 10, -2 }, { -3194, 10, -2 }, { -421, 10, -2 }, { -408, 10, -2 }, { -339, 10, -2 }, { 171, 10, -2 }, { -17, 10, -2 }, { 574, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1709672, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4347, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 93, 58, 54, 57, 33, 48, 98, 4, 78, 51, 63, 38, 24, 68, 94, 113, 61, 74, 90, 55, 95, 62, 34, 14, 32, 1, 53, 44, 43, 11, 67, 26, 47, 86, 72, 15, 60, 52, 42, 84, 107, 99, 71, 49, 85, 10, 103, 27, 29, 50, 88, 109, 83, 37, 105, 40, 102, 92, 8, 18, 5, 59, 19, 20, 35, 64, 73, 100, 30, 101, 89, 28, 36, 39, 76, 21, 106, 87, 31, 112, 16, 69, 79, 23, 77, 110, 81, 80, 96, 97, 75, 12, 56, 66, 82, 7, 65, 91, 108, 104, 46, 17, 25, 3, 22, 41, 70, 111, 13, 9, 45, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "54", "1 1.45", "10 -0.66", "11 0.03", "12 -0.55", "13 0.16", "14 0.31", "15 0.31", "16 0.3", "17 -0.16", "18 -0.33", "19 0.48", "2 -0.19", "21 -0.15", "22 0.28", "23 0.69", "24 -0.15", "25 -0.01", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.12", "32 0.08", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.28", "38 -0.15", "39 -0.15", "4 -0.65", "40 0.19", "41 0.28", "49 0.27", "5 -0.68", "52 0.15", "53 0.15", "54 0.15", "55 0.37", "56 0.4", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "66 0.15", "67 0.15", "7 -0.36", "8 -0.36", "9 -0.75" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 92, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "16", "1 11 cation", "1 11 donor", "1 12 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "4 9 13 14 15 rings", "5 11 17 18 20 21 rings", "6 10 13 16 17 18 19 rings", "6 20 21 24 26 27 28 rings", "6 25 29 30 32 33 34 rings", "6 31 35 36 38 39 40 rings" } } }, count { heavy-atom 41, 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 2 } } }