PC-Compounds ::= { { id { id cid 69321672 }, 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 }, element { cl, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 27, 13, 19, 22, 10, 12, 16, 13, 14, 40, 19, 23, 54, 9, 10, 13, 30, 11, 31, 32, 33, 34, 12, 35, 36, 37, 38, 15, 19, 39, 17, 41, 42, 43, 44, 45, 18, 46, 47, 20, 48, 49, 21, 50, 51, 22, 52, 53, 24, 25, 26, 55, 56, 57, 27, 58, 28, 59, 29, 29, 60, 61 }, order { single, double, double, 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, 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, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 13, below 30, parity any, type tetrahedral }, tetrahedral { center 14, above 6, top 15, bottom 19, below 39, 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 }, conformers { { x { { -65474, 10, -4 }, { -5901, 10, -4 }, { -18852, 10, -4 }, { 7199, 10, -3 }, { 15844, 10, -4 }, { 3178, 10, -4 }, { -23858, 10, -4 }, { 6737, 10, -4 }, { -3022, 10, -4 }, { 10398, 10, -4 }, { 2376, 10, -4 }, { 617, 10, -3 }, { 666, 10, -4 }, { -1746, 10, -4 }, { 7327, 10, -4 }, { 1977, 10, -3 }, { 21633, 10, -4 }, { 30244, 10, -4 }, { -15798, 10, -4 }, { 44641, 10, -4 }, { 53431, 10, -4 }, { 67773, 10, -4 }, { -37391, 10, -4 }, { 76874, 10, -4 }, { -43987, 10, -4 }, { -44139, 10, -4 }, { -57329, 10, -4 }, { -57481, 10, -4 }, { -64076, 10, -4 }, { 15961, 10, -4 }, { -4749, 10, -4 }, { -12793, 10, -4 }, { 1788, 10, -3 }, { 1657, 10, -4 }, { -5148, 10, -4 }, { 11171, 10, -4 }, { -2881, 10, -4 }, { 10546, 10, -4 }, { -2304, 10, -4 }, { 8069, 10, -4 }, { 7786, 10, -4 }, { 2769, 10, -4 }, { 2735, 10, -3 }, { 24299, 10, -4 }, { 1127, 10, -3 }, { 21249, 10, -4 }, { 26436, 10, -4 }, { 30271, 10, -4 }, { 25885, 10, -4 }, { 48998, 10, -4 }, { 44608, 10, -4 }, { 53707, 10, -4 }, { 49204, 10, -4 }, { -19716, 10, -4 }, { 86775, 10, -4 }, { 77821, 10, -4 }, { 72796, 10, -4 }, { -38716, 10, -4 }, { -3974, 10, -3 }, { -6275, 10, -3 }, { -74473, 10, -4 } }, y { { -38216, 10, -4 }, { 21268, 10, -4 }, { 424, 10, -4 }, { -26437, 10, -4 }, { 55565, 10, -4 }, { 9649, 10, -4 }, { -1282, 10, -3 }, { 33301, 10, -4 }, { 3969, 10, -3 }, { 43028, 10, -4 }, { 53089, 10, -4 }, { 62156, 10, -4 }, { 20943, 10, -4 }, { -3458, 10, -4 }, { -14573, 10, -4 }, { 6455, 10, -3 }, { -14462, 10, -4 }, { -25995, 10, -4 }, { -4785, 10, -4 }, { -24899, 10, -4 }, { -36436, 10, -4 }, { -35702, 10, -4 }, { -16354, 10, -4 }, { -46899, 10, -4 }, { -24587, 10, -4 }, { -11596, 10, -4 }, { -28064, 10, -4 }, { -15071, 10, -4 }, { -23308, 10, -4 }, { 30596, 10, -4 }, { 33046, 10, -4 }, { 41202, 10, -4 }, { 38246, 10, -4 }, { 45153, 10, -4 }, { 58051, 10, -4 }, { 51396, 10, -4 }, { 65025, 10, -4 }, { 71348, 10, -4 }, { -4127, 10, -4 }, { 10706, 10, -4 }, { -13928, 10, -4 }, { -24303, 10, -4 }, { 5983, 10, -3 }, { 73684, 10, -4 }, { 67397, 10, -4 }, { -14902, 10, -4 }, { -4957, 10, -4 }, { -25916, 10, -4 }, { -35544, 10, -4 }, { -15382, 10, -4 }, { -24684, 10, -4 }, { -36539, 10, -4 }, { -45945, 10, -4 }, { -16704, 10, -4 }, { -45539, 10, -4 }, { -46838, 10, -4 }, { -56456, 10, -4 }, { -2829, 10, -3 }, { -5162, 10, -4 }, { -11366, 10, -4 }, { -25932, 10, -4 } }, z { { -18819, 10, -4 }, { -15201, 10, -4 }, { 16027, 10, -4 }, { -7709, 10, -4 }, { -4782, 10, -4 }, { 2823, 10, -4 }, { -269, 10, -3 }, { 1075, 10, -4 }, { 10936, 10, -4 }, { -10193, 10, -4 }, { 15817, 10, -4 }, { 4101, 10, -4 }, { -4826, 10, -4 }, { -56, 10, -3 }, { 4825, 10, -4 }, { -15638, 10, -4 }, { -697, 10, -4 }, { 4506, 10, -4 }, { 5336, 10, -4 }, { -635, 10, -4 }, { 4167, 10, -4 }, { -806, 10, -4 }, { -549, 10, -4 }, { 3532, 10, -4 }, { -9675, 10, -4 }, { 10696, 10, -4 }, { -7558, 10, -4 }, { 12811, 10, -4 }, { 3686, 10, -4 }, { 6402, 10, -4 }, { 19487, 10, -4 }, { 6161, 10, -4 }, { -16652, 10, -4 }, { -16505, 10, -4 }, { 2205, 10, -3 }, { 2216, 10, -3 }, { -1414, 10, -4 }, { 8183, 10, -4 }, { -11495, 10, -4 }, { 11668, 10, -4 }, { 15781, 10, -4 }, { 2571, 10, -4 }, { -21988, 10, -4 }, { -11622, 10, -4 }, { -21944, 10, -4 }, { -11652, 10, -4 }, { 1925, 10, -4 }, { 15472, 10, -4 }, { 1337, 10, -4 }, { 2657, 10, -4 }, { -11606, 10, -4 }, { 15122, 10, -4 }, { 732, 10, -4 }, { -11135, 10, -4 }, { -908, 10, -4 }, { 14417, 10, -4 }, { 148, 10, -4 }, { -18443, 10, -4 }, { 18182, 10, -4 }, { 21558, 10, -4 }, { 5464, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0421C3C800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 518265, 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 { 45671, 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 { "10319688 45 18340483353160683242", "10411042 1 18410294683465667858", "11062273 19 18047749587829015656", "11331351 85 18271252616623650323", "11763715 3 18264224529872670926", "12218070 45 17841447938243672057", "12522641 68 17329427242907950278", "12758862 56 18335417942374077059", "13248334 5 18194960979326976008", "13757389 114 18051416158581634073", "13955234 65 18122347041243391163", "14068700 675 18130790057752362635", "14394314 77 18337957775289415635", "15773216 30 17978507869272935119", "15876981 60 18190188896766902774", "15980000 95 18411423899408750004", "16087824 20 17977104562193039345", "16114785 44 17622442736360701889", "18393751 57 17041767483364413784", "20238998 120 18411135797239336377", "20771845 65 18341896316207716971", "21120745 212 18192152599038392250", "21304303 172 18270122284553112617", "21796203 349 18120409585649247595", "22311459 1 18193555795119525072", "23523766 6 18340761632755455447", "23559900 14 18266454485599246515", "283562 15 18116999875489983090", "3627633 1 18266457611843995772", "4017518 198 17542508683804107732", "504843 32 16965764321318130484", "5219985 9 18410858732904576979", "5969126 39 18337671897886706722", "6058803 2 17842272851042555671", "6673363 416 18338529556602549750", "6697151 62 18264746871116361391", "6698420 124 16905531413098057818", "6700243 42 17770810951988661278", "77188 2 18410292510396449020" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56613, 10, -2 }, { 162, 10, -1 }, { 1146, 10, -2 }, { 137, 10, -2 }, { 296, 10, -2 }, { 222, 10, -1 }, { -15, 10, -2 }, { -4167, 10, -2 }, { -214, 10, -2 }, { 1734, 10, -2 }, { -176, 10, -2 }, { -136, 10, -2 }, { 8, 10, -1 }, { -291, 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 { 1136481, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3309, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 69, 54, 79, 93, 9, 51, 11, 72, 114, 84, 42, 48, 104, 37, 34, 20, 46, 86, 101, 52, 99, 36, 89, 15, 109, 91, 76, 35, 27, 103, 26, 39, 45, 62, 66, 82, 12, 118, 77, 41, 57, 67, 94, 24, 32, 90, 3, 97, 105, 74, 65, 47, 92, 58, 96, 108, 50, 100, 33, 43, 85, 70, 60, 16, 115, 116, 88, 63, 73, 59, 87, 61, 102, 21, 81, 119, 19, 106, 64, 40, 2, 8, 95, 14, 23, 10, 98, 31, 113, 83, 78, 22, 25, 13, 7, 110, 112, 29, 38, 71, 18, 17, 68, 80, 28, 56, 6, 111, 53, 49, 55, 107, 117, 4, 44, 5, 75, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 0.27", "12 0.27", "13 0.57", "14 0.36", "16 0.27", "19 0.57", "2 -0.57", "21 0.06", "22 0.45", "23 0.12", "24 0.06", "25 -0.15", "26 -0.15", "27 0.18", "28 -0.15", "29 -0.15", "3 -0.57", "4 -0.57", "40 0.37", "5 -0.81", "54 0.37", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "7 -0.55", "8 0.06" } }, { 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 { 132, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 donor", "5 15 17 18 20 21 hydrophobe", "6 23 25 26 27 28 29 rings", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 18 } } }