PC-Compounds ::= { { id { id cid 46046074 }, 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, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 9, 24, 9, 10, 11, 24, 25, 49, 26, 29, 7, 8, 9, 31, 8, 32, 33, 34, 35, 12, 36, 37, 13, 14, 18, 19, 16, 38, 17, 39, 16, 17, 20, 40, 41, 21, 42, 22, 43, 24, 44, 45, 23, 46, 23, 47, 48, 26, 50, 51, 27, 28, 52, 30, 53, 30, 54, 55 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 32889, 10, -4 }, { -31063, 10, -4 }, { 30365, 10, -4 }, { -42359, 10, -4 }, { -47798, 10, -4 }, { 5163, 10, -3 }, { 57345, 10, -4 }, { 54198, 10, -4 }, { 37473, 10, -4 }, { 37413, 10, -4 }, { 17605, 10, -4 }, { 29983, 10, -4 }, { 13793, 10, -4 }, { 8661, 10, -4 }, { -7907, 10, -4 }, { 1037, 10, -4 }, { -4095, 10, -4 }, { 30888, 10, -4 }, { 22169, 10, -4 }, { -21544, 10, -4 }, { 23979, 10, -4 }, { 15258, 10, -4 }, { 16165, 10, -4 }, { -31969, 10, -4 }, { -53465, 10, -4 }, { -50621, 10, -4 }, { -51019, 10, -4 }, { -4835, 10, -3 }, { -45257, 10, -4 }, { -45406, 10, -4 }, { 58568, 10, -4 }, { 5111, 10, -3 }, { 67784, 10, -4 }, { 62496, 10, -4 }, { 45733, 10, -4 }, { 39054, 10, -4 }, { 4738, 10, -3 }, { 20392, 10, -4 }, { 1087, 10, -3 }, { -1806, 10, -4 }, { -11037, 10, -4 }, { 36951, 10, -4 }, { 21452, 10, -4 }, { -24655, 10, -4 }, { -2133, 10, -3 }, { 24687, 10, -4 }, { 9223, 10, -4 }, { 10796, 10, -4 }, { -42208, 10, -4 }, { -62229, 10, -4 }, { -55718, 10, -4 }, { -53327, 10, -4 }, { -48562, 10, -4 }, { -43012, 10, -4 }, { -43291, 10, -4 } }, y { { -22306, 10, -4 }, { -3895, 10, -4 }, { -8333, 10, -4 }, { -16971, 10, -4 }, { 1464, 10, -3 }, { -9626, 10, -4 }, { -10862, 10, -4 }, { 2685, 10, -4 }, { -13908, 10, -4 }, { 1835, 10, -4 }, { -12475, 10, -4 }, { 14873, 10, -4 }, { -11828, 10, -4 }, { -17264, 10, -4 }, { -20763, 10, -4 }, { -15972, 10, -4 }, { -21407, 10, -4 }, { 23036, 10, -4 }, { 18822, 10, -4 }, { -25199, 10, -4 }, { 35147, 10, -4 }, { 30932, 10, -4 }, { 39095, 10, -4 }, { -1411, 10, -3 }, { -7981, 10, -4 }, { 2041, 10, -4 }, { -1982, 10, -4 }, { 7542, 10, -4 }, { 23621, 10, -4 }, { 20611, 10, -4 }, { -12, 10, -1 }, { -14437, 10, -4 }, { -13619, 10, -4 }, { 9014, 10, -4 }, { 8018, 10, -4 }, { -2408, 10, -4 }, { 4119, 10, -4 }, { -8414, 10, -4 }, { -17393, 10, -4 }, { -1545, 10, -3 }, { -24973, 10, -4 }, { 20067, 10, -4 }, { 12878, 10, -4 }, { -33692, 10, -4 }, { -29126, 10, -4 }, { 41505, 10, -4 }, { 34039, 10, -4 }, { 4853, 10, -3 }, { -2558, 10, -3 }, { -14012, 10, -4 }, { -2826, 10, -4 }, { -12204, 10, -4 }, { 4785, 10, -4 }, { 33668, 10, -4 }, { 28199, 10, -4 } }, z { { 18424, 10, -4 }, { -22553, 10, -4 }, { -49, 10, -3 }, { -7051, 10, -4 }, { 1852, 10, -4 }, { 13208, 10, -4 }, { 27028, 10, -4 }, { 21393, 10, -4 }, { 10742, 10, -4 }, { -8885, 10, -4 }, { -4326, 10, -4 }, { -9337, 10, -4 }, { -17729, 10, -4 }, { 5246, 10, -4 }, { -11986, 10, -4 }, { -21559, 10, -4 }, { 1416, 10, -4 }, { -20612, 10, -4 }, { 1521, 10, -4 }, { -16088, 10, -4 }, { -21029, 10, -4 }, { 1104, 10, -4 }, { -10171, 10, -4 }, { -15793, 10, -4 }, { -4957, 10, -4 }, { 5856, 10, -4 }, { 19109, 10, -4 }, { 28882, 10, -4 }, { 11631, 10, -4 }, { 25155, 10, -4 }, { 5194, 10, -4 }, { 35128, 10, -4 }, { 27941, 10, -4 }, { 18497, 10, -4 }, { 25544, 10, -4 }, { -18853, 10, -4 }, { -5089, 10, -4 }, { -25629, 10, -4 }, { 15861, 10, -4 }, { -32036, 10, -4 }, { 8982, 10, -4 }, { -29127, 10, -4 }, { 10582, 10, -4 }, { -9879, 10, -4 }, { -26339, 10, -4 }, { -29806, 10, -4 }, { 9582, 10, -4 }, { -10489, 10, -4 }, { -1665, 10, -4 }, { -2343, 10, -4 }, { -14365, 10, -4 }, { 21911, 10, -4 }, { 39382, 10, -4 }, { 8202, 10, -4 }, { 32601, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02BE9B7A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 926625, 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 { 35522, 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 { "10615611 76 18341629122134135745", "10670039 82 17774176689876836637", "11545043 162 15864059958182009711", "11578080 2 16702305676627485148", "12422481 6 18270675351454482656", "12633257 1 18334572464490706558", "12978246 48 18272664424256578289", "13257819 101 15266767914814029250", "13583140 156 17894630319182810839", "13782708 43 16008745788756158114", "14950920 106 17967541194299595547", "15021287 119 18333728000953010354", "15297060 5 16986345753414356537", "15475509 8 18341627988479379470", "16991981 162 17626119890101960119", "16993438 75 17681532767659930413", "17980427 23 18130211744684332356", "21304253 335 17917704721500403782", "21772528 278 16890660990431825565", "21792965 11 12289807518957333128", "22122407 14 18259983748184686221", "23569943 247 17828450645462293802", "38570 142 18045807803324296868", "392239 28 18113904888007502379", "513202 73 17902223417709735554", "5895379 119 17917721213773744605", "6009941 240 16589970639180298262", "6371009 1 18272922852433088351", "7064713 232 17989210300497760617", "86090 222 15671282228050127337" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5907, 10, -1 }, { 1348, 10, -2 }, { 399, 10, -2 }, { 296, 10, -2 }, { 869, 10, -2 }, { 344, 10, -2 }, { -104, 10, -2 }, { 135, 10, -2 }, { -1029, 10, -2 }, { -129, 10, -2 }, { 164, 10, -2 }, { -38, 10, -2 }, { 23, 10, -2 }, { -52, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1267295, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3231, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 97, 141, 153, 163, 103, 161, 74, 148, 126, 164, 38, 188, 76, 190, 166, 53, 140, 112, 139, 104, 145, 78, 131, 25, 178, 173, 171, 85, 189, 56, 88, 20, 29, 19, 68, 13, 60, 125, 109, 108, 110, 122, 57, 55, 146, 169, 69, 83, 51, 82, 179, 128, 30, 176, 3, 95, 119, 150, 100, 114, 170, 59, 45, 172, 28, 90, 89, 73, 86, 183, 191, 87, 63, 181, 80, 11, 111, 48, 180, 123, 98, 43, 31, 186, 121, 160, 2, 151, 92, 129, 94, 136, 21, 137, 107, 49, 144, 64, 156, 8, 116, 120, 184, 132, 154, 130, 66, 101, 54, 93, 44, 118, 71, 10, 168, 155, 152, 117, 65, 75, 192, 159, 149, 185, 84, 50, 15, 99, 174, 34, 72, 162, 23, 158, 40, 79, 165, 18, 127, 124, 134, 102, 26, 14, 96, 142, 177, 147, 42, 61, 106, 91, 115, 157, 81, 12, 77, 187, 46, 39, 16, 175, 133, 62, 167, 9, 58, 7, 24, 35, 143, 47, 41, 105, 22, 17, 32, 113, 182, 52, 4, 135, 27, 70, 6, 5, 37, 36, 67, 33, 138 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.57", "10 0.44", "11 0.12", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.2", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.57", "25 0.44", "26 0.17", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.48", "30 -0.15", "31 0.1", "32 0.1", "33 0.1", "34 0.1", "35 0.1", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.62", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.1", "7 -0.2", "8 -0.2", "9 0.63" } }, { 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 { 106, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 acceptor", "6 11 13 14 15 16 17 rings", "6 12 18 19 21 22 23 rings", "6 5 26 27 28 29 30 rings" } } }, count { heavy-atom 30, 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 2 } } }