PC-Compounds ::= { { id { id cid 55462691 }, 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 }, element { s, 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, 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, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28 }, aid2 { 12, 14, 10, 13, 8, 39, 16, 27, 7, 9, 11, 12, 15, 8, 29, 30, 10, 31, 12, 32, 33, 34, 35, 36, 37, 38, 16, 18, 15, 21, 22, 19, 19, 20, 23, 20, 40, 41, 42, 24, 43, 25, 44, 26, 45, 46, 25, 47, 48, 28, 49, 50, 51, 52, 53, 54 }, order { 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, double, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 7, bottom 10, below 31, 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 }, conformers { { x { { -2244, 10, -3 }, { -10402, 10, -4 }, { -34316, 10, -4 }, { 7755, 10, -4 }, { -38088, 10, -4 }, { -13566, 10, -4 }, { -3814, 10, -3 }, { -33343, 10, -4 }, { -38013, 10, -4 }, { -18932, 10, -4 }, { -49656, 10, -4 }, { -24362, 10, -4 }, { 2997, 10, -4 }, { -5636, 10, -4 }, { -274, 10, -3 }, { 12074, 10, -4 }, { 30246, 10, -4 }, { 7544, 10, -4 }, { 25698, 10, -4 }, { 21168, 10, -4 }, { 427, 10, -3 }, { 10549, 10, -4 }, { 4481, 10, -3 }, { 1734, 10, -3 }, { 2046, 10, -3 }, { 49121, 10, -4 }, { 17683, 10, -4 }, { 57918, 10, -4 }, { -31643, 10, -4 }, { -48103, 10, -4 }, { -39836, 10, -4 }, { -45754, 10, -4 }, { -40431, 10, -4 }, { -18219, 10, -4 }, { -16328, 10, -4 }, { -49578, 10, -4 }, { -49432, 10, -4 }, { -59152, 10, -4 }, { -43644, 10, -4 }, { 1118, 10, -4 }, { 33216, 10, -4 }, { 24589, 10, -4 }, { 1911, 10, -4 }, { 13105, 10, -4 }, { 47335, 10, -4 }, { 50631, 10, -4 }, { 25162, 10, -4 }, { 30686, 10, -4 }, { 44865, 10, -4 }, { 24467, 10, -4 }, { 23077, 10, -4 }, { 12461, 10, -4 }, { 60637, 10, -4 }, { 62509, 10, -4 } }, y { { 26905, 10, -4 }, { -16993, 10, -4 }, { -28165, 10, -4 }, { -2671, 10, -4 }, { -265, 10, -3 }, { 1519, 10, -3 }, { -8522, 10, -4 }, { -23055, 10, -4 }, { 11974, 10, -4 }, { -24626, 10, -4 }, { -7244, 10, -4 }, { 17334, 10, -4 }, { -17384, 10, -4 }, { 28511, 10, -4 }, { 21538, 10, -4 }, { -10202, 10, -4 }, { -18329, 10, -4 }, { -25039, 10, -4 }, { -10676, 10, -4 }, { -2551, 10, -3 }, { 35442, 10, -4 }, { 21518, 10, -4 }, { -18826, 10, -4 }, { 35262, 10, -4 }, { 28396, 10, -4 }, { -8093, 10, -4 }, { 436, 10, -3 }, { 1555, 10, -4 }, { -3006, 10, -4 }, { -7884, 10, -4 }, { -29333, 10, -4 }, { 15635, 10, -4 }, { 16231, 10, -4 }, { -21234, 10, -4 }, { -35258, 10, -4 }, { -18104, 10, -4 }, { -3004, 10, -4 }, { -4388, 10, -4 }, { -27592, 10, -4 }, { -3088, 10, -3 }, { -5314, 10, -4 }, { -31497, 10, -4 }, { 4081, 10, -3 }, { 16161, 10, -4 }, { -28592, 10, -4 }, { -18264, 10, -4 }, { 40545, 10, -4 }, { 28342, 10, -4 }, { -837, 10, -3 }, { -255, 10, -3 }, { 11615, 10, -4 }, { 10043, 10, -4 }, { 8949, 10, -4 }, { 2262, 10, -4 } }, z { { 7929, 10, -4 }, { 6591, 10, -4 }, { 16245, 10, -4 }, { 22076, 10, -4 }, { -10314, 10, -4 }, { -13267, 10, -4 }, { 3016, 10, -4 }, { 2919, 10, -4 }, { -9523, 10, -4 }, { -1883, 10, -4 }, { -18032, 10, -4 }, { -6116, 10, -4 }, { 3791, 10, -4 }, { 4414, 10, -4 }, { -7354, 10, -4 }, { 11576, 10, -4 }, { -2116, 10, -4 }, { -6946, 10, -4 }, { 8623, 10, -4 }, { -9901, 10, -4 }, { 11555, 10, -4 }, { -12122, 10, -4 }, { -5281, 10, -4 }, { 662, 10, -3 }, { -5062, 10, -4 }, { -14938, 10, -4 }, { 29521, 10, -4 }, { -1202, 10, -3 }, { 9927, 10, -4 }, { 7617, 10, -4 }, { -3271, 10, -4 }, { -2649, 10, -4 }, { -19362, 10, -4 }, { -12286, 10, -4 }, { -1075, 10, -4 }, { -19363, 10, -4 }, { -28139, 10, -4 }, { -13359, 10, -4 }, { 18931, 10, -4 }, { -13438, 10, -4 }, { 14317, 10, -4 }, { -18304, 10, -4 }, { 20691, 10, -4 }, { -2122, 10, -3 }, { -9616, 10, -4 }, { 4014, 10, -4 }, { 12007, 10, -4 }, { -8734, 10, -4 }, { -2494, 10, -3 }, { 34641, 10, -4 }, { 23363, 10, -4 }, { 37287, 10, -4 }, { -19472, 10, -4 }, { -2222, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034E4B2300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 753389, 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 { 50825, 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 { "10006869 2 17329712021284411961", "10498660 4 18048025273247781893", "10675989 125 16891158587735304357", "1100329 8 18339646612454298065", "11513181 2 17913473912177796294", "12553582 1 18265885857466554581", "12788726 201 18051687750938654489", "14363568 33 18122922072433101890", "14787075 74 18335139743987037588", "14790565 3 17619076031524830316", "17357779 13 18342727490921101655", "17492 54 18113902615684830020", "17909252 39 18265911317911125722", "20600515 1 17971721472667120009", "20775438 99 17622125347289904495", "20905425 154 17972027308967222187", "23352939 185 18270418181914088434", "23557571 272 18268437841208403678", "23559900 14 18338226159216039341", "3493558 16 16953683841493946870", "463206 1 18337684013799525324", "469060 322 16300393447099530347", "6287921 2 17843655945863209833", "6823239 73 18410563007304811073" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55251, 10, -2 }, { 859, 10, -2 }, { 475, 10, -2 }, { 186, 10, -2 }, { 275, 10, -2 }, { 258, 10, -2 }, { 92, 10, -2 }, { -453, 10, -2 }, { -446, 10, -2 }, { -48, 10, -2 }, { 59, 10, -2 }, { 35, 10, -2 }, { 9, 10, -2 }, { 74, 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 { 1153074, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3163, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 114, 7, 103, 155, 146, 16, 180, 204, 42, 205, 207, 138, 119, 210, 206, 20, 143, 208, 4, 104, 61, 165, 10, 185, 184, 125, 8, 200, 130, 5, 158, 173, 229, 96, 218, 46, 224, 69, 164, 162, 203, 81, 126, 64, 107, 30, 128, 190, 53, 137, 86, 118, 181, 195, 3, 175, 134, 37, 156, 25, 221, 216, 212, 54, 121, 233, 73, 1, 202, 79, 113, 234, 163, 78, 192, 211, 35, 11, 154, 169, 87, 160, 18, 141, 215, 62, 68, 75, 6, 219, 28, 27, 183, 152, 225, 123, 45, 92, 147, 140, 191, 171, 66, 222, 209, 167, 67, 43, 90, 9, 226, 196, 44, 12, 85, 22, 168, 201, 127, 34, 170, 187, 116, 231, 31, 51, 145, 32, 139, 101, 230, 188, 89, 179, 83, 115, 131, 21, 182, 178, 48, 149, 122, 14, 217, 59, 72, 197, 193, 124, 177, 186, 148, 24, 198, 29, 189, 26, 228, 91, 166, 100, 102, 19, 194, 199, 13, 82, 232, 133, 98, 36, 136, 220, 176, 94, 40, 41, 84, 95, 129, 227, 58, 111, 23, 50, 15, 223, 57, 157, 77, 174, 76, 39, 88, 110, 153, 93, 161, 52, 142, 106, 38, 120, 17, 144, 172, 150, 159, 74, 112, 97, 99, 135, 151, 33, 71, 49, 214, 132, 70, 117, 55, 65, 213, 108, 63, 109, 105, 60, 47, 56, 80 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.08", "10 0.28", "11 0.27", "12 0.2", "13 0.08", "14 0.04", "15 0.23", "16 0.08", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.28", "24 -0.15", "25 -0.15", "26 -0.29", "27 0.28", "28 -0.3", "3 -0.68", "39 0.4", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "53 0.15", "54 0.15", "6 -0.57", "7 0.27", "8 0.28", "9 0.45" } }, { 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 { 1, 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 { "10", "1 2 acceptor", "1 28 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 6 acceptor", "5 1 6 12 14 15 rings", "6 13 16 17 18 19 20 rings", "6 14 15 21 22 24 25 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }