PC-Compounds ::= { { id { id cid 9875131 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25 }, aid2 { 15, 47, 19, 49, 19, 5, 6, 26, 27, 7, 28, 29, 8, 30, 31, 9, 32, 33, 10, 34, 35, 11, 36, 37, 13, 38, 39, 12, 14, 15, 19, 17, 40, 16, 41, 18, 18, 42, 20, 43, 44, 21, 45, 46, 22, 48, 23, 50, 24, 51, 52, 25, 53, 54, 55 }, order { 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, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 13, ltop 10, lbottom 40, right 17, rtop 20, rbottom 43, parity same, type planar }, planar { left 21, ltop 20, lbottom 48, right 22, rtop 23, rbottom 50, parity same, type planar } }, 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 }, conformers { { x { { 46161, 10, -4 }, { 30435, 10, -4 }, { 12343, 10, -4 }, { -15462, 10, -4 }, { -3005, 10, -4 }, { -26984, 10, -4 }, { 8634, 10, -4 }, { -39749, 10, -4 }, { 21256, 10, -4 }, { -45943, 10, -4 }, { 32572, 10, -4 }, { 33997, 10, -4 }, { -50191, 10, -4 }, { 41714, 10, -4 }, { 44564, 10, -4 }, { 52283, 10, -4 }, { -45938, 10, -4 }, { 53707, 10, -4 }, { 24466, 10, -4 }, { -36088, 10, -4 }, { -2474, 10, -3 }, { -22432, 10, -4 }, { -30894, 10, -4 }, { -26789, 10, -4 }, { -33914, 10, -4 }, { -13096, 10, -4 }, { -18343, 10, -4 }, { -28, 10, -4 }, { -5328, 10, -4 }, { -29264, 10, -4 }, { -23749, 10, -4 }, { 10996, 10, -4 }, { 5442, 10, -4 }, { -37562, 10, -4 }, { -47167, 10, -4 }, { 24668, 10, -4 }, { 18874, 10, -4 }, { -54932, 10, -4 }, { -39184, 10, -4 }, { -57603, 10, -4 }, { 40714, 10, -4 }, { 59398, 10, -4 }, { -50323, 10, -4 }, { 6199, 10, -3 }, { -41614, 10, -4 }, { -31721, 10, -4 }, { 54013, 10, -4 }, { -17999, 10, -4 }, { 23968, 10, -4 }, { -13851, 10, -4 }, { -30236, 10, -4 }, { -41525, 10, -4 }, { -16812, 10, -4 }, { -29767, 10, -4 }, { -43944, 10, -4 } }, y { { -22768, 10, -4 }, { -16188, 10, -4 }, { -10742, 10, -4 }, { 27003, 10, -4 }, { 26626, 10, -4 }, { 34303, 10, -4 }, { 19606, 10, -4 }, { 35348, 10, -4 }, { 18744, 10, -4 }, { 2194, 10, -3 }, { 11186, 10, -4 }, { -2583, 10, -4 }, { 13355, 10, -4 }, { 18216, 10, -4 }, { -9319, 10, -4 }, { 11481, 10, -4 }, { 968, 10, -4 }, { -2288, 10, -4 }, { -9995, 10, -4 }, { -733, 10, -3 }, { -11905, 10, -4 }, { -24773, 10, -4 }, { -36152, 10, -4 }, { -42065, 10, -4 }, { -42668, 10, -4 }, { 32077, 10, -4 }, { 16764, 10, -4 }, { 36837, 10, -4 }, { 21367, 10, -4 }, { 2936, 10, -3 }, { 4448, 10, -3 }, { 25006, 10, -4 }, { 9591, 10, -4 }, { 41134, 10, -4 }, { 41144, 10, -4 }, { 28926, 10, -4 }, { 14387, 10, -4 }, { 2409, 10, -3 }, { 16758, 10, -4 }, { 17772, 10, -4 }, { 28941, 10, -4 }, { 16955, 10, -4 }, { -3797, 10, -4 }, { -7403, 10, -4 }, { -15558, 10, -4 }, { -1856, 10, -4 }, { -25635, 10, -4 }, { -4332, 10, -4 }, { -21143, 10, -4 }, { -27225, 10, -4 }, { -44148, 10, -4 }, { -33473, 10, -4 }, { -46428, 10, -4 }, { -47275, 10, -4 }, { -38586, 10, -4 } }, z { { 221, 10, -3 }, { -21078, 10, -4 }, { -8441, 10, -4 }, { 3352, 10, -4 }, { -5548, 10, -4 }, { -3564, 10, -4 }, { 1516, 10, -4 }, { 4874, 10, -4 }, { -7128, 10, -4 }, { 903, 10, -3 }, { -637, 10, -4 }, { -2359, 10, -4 }, { -252, 10, -3 }, { 7208, 10, -4 }, { 3763, 10, -4 }, { 13331, 10, -4 }, { -5462, 10, -4 }, { 11608, 10, -4 }, { -1055, 10, -3 }, { 2235, 10, -4 }, { -6447, 10, -4 }, { -9469, 10, -4 }, { -4554, 10, -4 }, { 8656, 10, -4 }, { 19975, 10, -4 }, { 12783, 10, -4 }, { 585, 10, -3 }, { -8213, 10, -4 }, { -14887, 10, -4 }, { -13085, 10, -4 }, { -6092, 10, -4 }, { 10778, 10, -4 }, { 461, 10, -3 }, { 13936, 10, -4 }, { -77, 10, -3 }, { -9454, 10, -4 }, { -1691, 10, -3 }, { 14952, 10, -4 }, { 15874, 10, -4 }, { -9162, 10, -4 }, { 8657, 10, -4 }, { 19444, 10, -4 }, { -14222, 10, -4 }, { 16438, 10, -4 }, { 6833, 10, -4 }, { 10626, 10, -4 }, { 7181, 10, -4 }, { -10371, 10, -4 }, { -26544, 10, -4 }, { -15675, 10, -4 }, { -12055, 10, -4 }, { -4469, 10, -4 }, { 8896, 10, -4 }, { 28873, 10, -4 }, { 20513, 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 "0096AEBB00000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 419156, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30503, 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 { "11014199 57 18193560201623881115", "114674 6 17765441941592838446", "12990986 174 18265049318027468657", "16120349 306 18194962938180327025", "16719943 64 18337669711937445155", "229767 44 18410292476321670785", "3383291 50 18408886252990695035", "338550 245 18335705996723356124", "445580 42 18334573581667253363", "5309563 4 17474115774763799815", "79837 15 18337964402702794115" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 49688, 10, -2 }, { 1283, 10, -2 }, { 573, 10, -2 }, { 133, 10, -2 }, { 723, 10, -2 }, { 309, 10, -2 }, { -7, 10, -2 }, { 13, 10, -2 }, { -346, 10, -2 }, { -911, 10, -2 }, { -153, 10, -2 }, { 3, 10, -1 }, { 96, 10, -2 }, { 116, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 989773, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2919, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 50, 87, 165, 126, 55, 35, 99, 139, 49, 18, 102, 135, 45, 90, 116, 4, 38, 97, 20, 138, 51, 3, 57, 70, 68, 162, 79, 145, 17, 9, 95, 85, 67, 64, 93, 141, 21, 160, 101, 143, 13, 36, 132, 63, 12, 54, 152, 80, 148, 74, 71, 92, 124, 46, 69, 6, 86, 8, 121, 73, 127, 65, 41, 142, 108, 114, 42, 23, 32, 1, 167, 72, 48, 77, 15, 166, 22, 96, 164, 128, 94, 158, 75, 88, 155, 89, 62, 44, 149, 125, 110, 5, 104, 163, 131, 47, 25, 157, 81, 34, 113, 98, 169, 53, 123, 122, 140, 91, 11, 33, 60, 28, 112, 43, 105, 147, 156, 56, 137, 109, 129, 103, 133, 66, 10, 119, 117, 2, 153, 168, 130, 76, 59, 37, 106, 100, 146, 30, 52, 26, 83, 111, 159, 115, 120, 31, 161, 39, 107, 16, 134, 40, 19, 150, 61, 154, 24, 14, 82, 151, 78, 58, 84, 144, 29, 118, 27, 136 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.53", "10 0.14", "11 -0.14", "12 0.09", "13 -0.29", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.29", "18 -0.15", "19 0.63", "2 -0.65", "20 0.28", "21 -0.29", "22 -0.29", "23 0.28", "24 -0.29", "25 -0.3", "3 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "47 0.45", "48 0.15", "49 0.5", "50 0.15", "53 0.15", "54 0.15", "55 0.15", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 13, 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 { "6", "1 1 donor", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "3 2 3 19 anion", "6 11 12 14 15 16 18 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 13 } } }