PC-Compounds ::= { { id { id cid 9864510 }, 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 }, element { s, 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, 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, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 2, 3, 4, 9, 7, 8, 19, 25, 27, 11, 28, 29, 10, 13, 14, 30, 31, 12, 32, 18, 19, 15, 17, 16, 33, 34, 35, 36, 16, 37, 38, 20, 21, 22, 39, 40, 23, 41, 24, 42, 25, 43, 26, 44, 26, 45, 46, 27 }, order { double, double, single, single, single, single, single, double, triple, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -25194, 10, -4 }, { -19619, 10, -4 }, { -38939, 10, -4 }, { -22309, 10, -4 }, { -46939, 10, -4 }, { 74968, 10, -4 }, { -25264, 10, -4 }, { -11408, 10, -4 }, { -14843, 10, -4 }, { 1347, 10, -4 }, { -29348, 10, -4 }, { 11865, 10, -4 }, { -13908, 10, -4 }, { -15687, 10, -4 }, { 9497, 10, -4 }, { -3389, 10, -4 }, { 25238, 10, -4 }, { -19852, 10, -4 }, { -42602, 10, -4 }, { 36292, 10, -4 }, { 27076, 10, -4 }, { -23927, 10, -4 }, { 49185, 10, -4 }, { 39969, 10, -4 }, { -37463, 10, -4 }, { 51023, 10, -4 }, { 6423, 10, -3 }, { -16675, 10, -4 }, { -33437, 10, -4 }, { -4534, 10, -4 }, { -18105, 10, -4 }, { 2977, 10, -4 }, { -23925, 10, -4 }, { -9248, 10, -4 }, { -25925, 10, -4 }, { -12498, 10, -4 }, { 17307, 10, -4 }, { -5255, 10, -4 }, { -9314, 10, -4 }, { -50422, 10, -4 }, { 3535, 10, -3 }, { 18786, 10, -4 }, { -16737, 10, -4 }, { 57706, 10, -4 }, { 41246, 10, -4 }, { -41157, 10, -4 } }, y { { -26195, 10, -4 }, { -32085, 10, -4 }, { -28936, 10, -4 }, { -9253, 10, -4 }, { 28348, 10, -4 }, { 4763, 10, -4 }, { -1427, 10, -4 }, { -4588, 10, -4 }, { -31368, 10, -4 }, { -3805, 10, -4 }, { 12697, 10, -4 }, { 695, 10, -4 }, { -987, 10, -4 }, { -46302, 10, -4 }, { 4355, 10, -4 }, { 3514, 10, -4 }, { 1552, 10, -4 }, { 22706, 10, -4 }, { 15863, 10, -4 }, { -183, 10, -4 }, { 4118, 10, -4 }, { 35679, 10, -4 }, { 648, 10, -4 }, { 495, 10, -3 }, { 37956, 10, -4 }, { 3216, 10, -4 }, { 4069, 10, -4 }, { -1454, 10, -4 }, { -6217, 10, -4 }, { -28617, 10, -4 }, { -26123, 10, -4 }, { -698, 10, -3 }, { -1593, 10, -4 }, { -49275, 10, -4 }, { -49387, 10, -4 }, { -51828, 10, -4 }, { 8206, 10, -4 }, { 6432, 10, -4 }, { 20702, 10, -4 }, { 8359, 10, -4 }, { -2503, 10, -4 }, { 5858, 10, -4 }, { 43757, 10, -4 }, { -794, 10, -4 }, { 7026, 10, -4 }, { 47901, 10, -4 } }, z { { 244, 10, -4 }, { -11793, 10, -4 }, { 3998, 10, -4 }, { 21, 10, -4 }, { 4289, 10, -4 }, { 14898, 10, -4 }, { 12268, 10, -4 }, { -8241, 10, -4 }, { 13779, 10, -4 }, { -287, 10, -3 }, { 9154, 10, -4 }, { -1085, 10, -3 }, { -2139, 10, -3 }, { 16013, 10, -4 }, { -24099, 10, -4 }, { -2937, 10, -3 }, { -5392, 10, -4 }, { 8266, 10, -4 }, { 7131, 10, -4 }, { -13719, 10, -4 }, { 8195, 10, -4 }, { 5359, 10, -4 }, { -8461, 10, -4 }, { 13453, 10, -4 }, { 3475, 10, -4 }, { 5126, 10, -4 }, { 10515, 10, -4 }, { 19089, 10, -4 }, { 17806, 10, -4 }, { 1146, 10, -3 }, { 22796, 10, -4 }, { 7382, 10, -4 }, { -2555, 10, -3 }, { 24347, 10, -4 }, { 18362, 10, -4 }, { 7117, 10, -4 }, { -30597, 10, -4 }, { -39664, 10, -4 }, { 9925, 10, -4 }, { 7692, 10, -4 }, { -24292, 10, -4 }, { 15001, 10, -4 }, { 4624, 10, -4 }, { -15062, 10, -4 }, { 24052, 10, -4 }, { 1196, 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 "0096853E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 790502, 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 { 35542, 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 { "107951 10 18343017744705113289", "11552529 35 18189893296133540946", "11582403 64 17844241827032088573", "11725454 13 17774721935732509557", "12035758 1 18129121021113656073", "12128747 34 18057056713620162990", "12160290 23 17982491254018548819", "12633257 1 18259704493315852740", "12788726 201 17973189462656561147", "12930653 34 18343588434126850702", "13004483 165 18123478438734759039", "13009979 54 17825963781591683418", "13103583 49 16009617675660233257", "13583140 156 17846779620212624654", "14068700 675 18118117206847093655", "14178342 30 18408328795651611566", "14844126 61 18339641260450443507", "14856354 85 18338523044877786054", "14950920 106 18262508317002565376", "15513586 35 17699846525564133864", "17780758 139 18334851758072085906", "17980427 26 17836353857547160557", "20600515 1 17842301416943432787", "20642791 105 18187372064911022935", "21033648 29 18267880384159652513", "21304303 282 18338508643952585237", "2132832 1 18189340250179382829", "21756936 100 18271795796874328008", "23522609 53 17750255681171432044", "23559900 14 18056223305185790670", "2838139 119 17416681345856806312", "312425 54 18335410254724878330", "376196 1 17485936224425414205", "469060 322 17345747637406444399", "4938544 92 18413102871166135912", "59755656 520 18336260137930448576", "6009941 240 18343584011164565034", "6086070 43 15482086334012998954", "7226269 152 18337670923334968271", "81228 2 17911278119381449555", "9981440 41 18060420188008014551" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53282, 10, -2 }, { 1164, 10, -2 }, { 437, 10, -2 }, { 211, 10, -2 }, { 2261, 10, -2 }, { 294, 10, -2 }, { 144, 10, -2 }, { -564, 10, -2 }, { -63, 10, -1 }, { -939, 10, -2 }, { -235, 10, -2 }, { 75, 10, -2 }, { 24, 10, -2 }, { -11, 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 { 1135512, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2961, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 48, 98, 35, 176, 206, 36, 157, 99, 50, 212, 161, 126, 196, 119, 103, 166, 156, 81, 117, 138, 187, 78, 113, 190, 210, 114, 89, 180, 208, 90, 123, 61, 177, 199, 194, 94, 79, 141, 105, 201, 67, 164, 145, 193, 171, 52, 155, 173, 62, 75, 100, 191, 18, 214, 97, 80, 149, 172, 42, 189, 144, 29, 41, 76, 116, 188, 182, 213, 202, 167, 47, 168, 64, 151, 204, 109, 200, 108, 49, 83, 10, 203, 101, 127, 163, 181, 142, 69, 136, 131, 146, 132, 20, 133, 185, 91, 51, 53, 38, 162, 68, 178, 9, 205, 129, 147, 46, 54, 143, 86, 73, 128, 137, 56, 170, 165, 88, 39, 55, 72, 12, 148, 134, 107, 174, 4, 186, 13, 209, 24, 84, 43, 59, 95, 154, 15, 140, 45, 183, 175, 57, 104, 40, 112, 77, 33, 135, 118, 11, 27, 32, 160, 26, 120, 121, 198, 169, 21, 195, 211, 197, 6, 192, 17, 124, 31, 102, 28, 158, 125, 30, 70, 115, 207, 106, 23, 92, 179, 58, 5, 111, 25, 110, 60, 130, 153, 3, 1, 44, 93, 63, 74, 8, 152, 150, 159, 184, 7, 19, 37, 16, 87, 22, 122, 14, 71, 139, 34, 65, 82, 96, 66, 85 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 1.33", "10 -0.15", "11 -0.14", "13 -0.15", "15 -0.15", "16 -0.15", "18 -0.15", "19 0.16", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 0.07", "27 0.48", "3 -0.65", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.69", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.62", "6 -0.56", "7 0.5", "8 0.2", "9 0.11" } }, { 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 { 6, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "6 17 20 21 23 24 26 rings", "6 5 11 18 19 22 25 rings", "6 8 10 12 13 15 16 rings" } } }, count { heavy-atom 27, 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 1 } } }