PC-Compounds ::= { { id { id cid 53316194 }, 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, 62, 63, 64, 65 }, element { cl, f, f, f, f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 35, 35, 36, 36, 37, 37, 37, 38, 39, 40, 40, 40 }, aid2 { 34, 29, 29, 29, 41, 41, 41, 22, 40, 22, 14, 16, 17, 13, 17, 17, 21, 48, 15, 18, 42, 15, 20, 22, 19, 43, 44, 24, 25, 23, 26, 45, 46, 47, 27, 49, 50, 28, 29, 30, 51, 31, 52, 32, 53, 35, 36, 33, 54, 34, 55, 34, 56, 33, 57, 58, 38, 59, 39, 60, 38, 39, 41, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 11, top 15, bottom 18, below 42, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 21433, 10, -4 }, { -30394, 10, -4 }, { -17164, 10, -4 }, { -8981, 10, -4 }, { -55706, 10, -4 }, { -37957, 10, -4 }, { -49232, 10, -4 }, { 50229, 10, -4 }, { 55816, 10, -4 }, { 13924, 10, -4 }, { 1251, 10, -3 }, { -5016, 10, -4 }, { 25845, 10, -4 }, { 27705, 10, -4 }, { 3363, 10, -3 }, { 6512, 10, -4 }, { 7483, 10, -4 }, { 24732, 10, -4 }, { -4971, 10, -4 }, { 35198, 10, -4 }, { -1246, 10, -3 }, { 47918, 10, -4 }, { -16717, 10, -4 }, { 13986, 10, -4 }, { 34455, 10, -4 }, { -375, 10, -3 }, { -20821, 10, -4 }, { -27243, 10, -4 }, { -1826, 10, -3 }, { 12961, 10, -4 }, { 33432, 10, -4 }, { -14277, 10, -4 }, { -26024, 10, -4 }, { 22684, 10, -4 }, { -32552, 10, -4 }, { -16846, 10, -4 }, { -36333, 10, -4 }, { -40309, 10, -4 }, { -24603, 10, -4 }, { 63775, 10, -4 }, { -44611, 10, -4 }, { 31378, 10, -4 }, { 1255, 10, -3 }, { 3514, 10, -4 }, { 32834, 10, -4 }, { 46062, 10, -4 }, { 3271, 10, -3 }, { -8983, 10, -4 }, { -6103, 10, -4 }, { -1917, 10, -3 }, { 6165, 10, -4 }, { 42871, 10, -4 }, { 5452, 10, -4 }, { -36487, 10, -4 }, { 4504, 10, -4 }, { 41082, 10, -4 }, { -13277, 10, -4 }, { -34211, 10, -4 }, { -35735, 10, -4 }, { -7755, 10, -4 }, { -49397, 10, -4 }, { -21419, 10, -4 }, { 70422, 10, -4 }, { 66788, 10, -4 }, { 6436, 10, -3 } }, y { { 54762, 10, -4 }, { -51779, 10, -4 }, { -45019, 10, -4 }, { -55301, 10, -4 }, { 26836, 10, -4 }, { 38385, 10, -4 }, { 43015, 10, -4 }, { -3688, 10, -4 }, { -524, 10, -4 }, { -19073, 10, -4 }, { 1437, 10, -4 }, { -13448, 10, -4 }, { 5409, 10, -4 }, { -17317, 10, -4 }, { -5699, 10, -4 }, { -30402, 10, -4 }, { -9901, 10, -4 }, { 17866, 10, -4 }, { -25485, 10, -4 }, { -2888, 10, -3 }, { -5126, 10, -4 }, { -2961, 10, -4 }, { -3292, 10, -3 }, { 19312, 10, -4 }, { 27833, 10, -4 }, { -13303, 10, -4 }, { 4683, 10, -4 }, { -28171, 10, -4 }, { -45989, 10, -4 }, { 30728, 10, -4 }, { 39249, 10, -4 }, { -8554, 10, -4 }, { -15987, 10, -4 }, { 40695, 10, -4 }, { 441, 10, -4 }, { 1802, 10, -3 }, { 22872, 10, -4 }, { 9535, 10, -4 }, { 27114, 10, -4 }, { -1249, 10, -4 }, { 32587, 10, -4 }, { 816, 10, -3 }, { -36633, 10, -4 }, { -36948, 10, -4 }, { -38259, 10, -4 }, { -27847, 10, -4 }, { -29822, 10, -4 }, { -22567, 10, -4 }, { -42, 10, -4 }, { -11405, 10, -4 }, { 11867, 10, -4 }, { 26859, 10, -4 }, { -758, 10, -3 }, { -33784, 10, -4 }, { 3174, 10, -3 }, { 46934, 10, -4 }, { 87, 10, -3 }, { -12295, 10, -4 }, { -9931, 10, -4 }, { 21486, 10, -4 }, { 6021, 10, -4 }, { 37482, 10, -4 }, { -8693, 10, -4 }, { 8869, 10, -4 }, { -2126, 10, -4 } }, z { { 2152, 10, -3 }, { 526, 10, -3 }, { -10617, 10, -4 }, { 6636, 10, -4 }, { 8085, 10, -4 }, { 13019, 10, -4 }, { -492, 10, -3 }, { 9566, 10, -4 }, { -12677, 10, -4 }, { -5245, 10, -4 }, { -17777, 10, -4 }, { -18366, 10, -4 }, { -12887, 10, -4 }, { -2606, 10, -4 }, { -6135, 10, -4 }, { 505, 10, -4 }, { -13785, 10, -4 }, { -4216, 10, -4 }, { 8872, 10, -4 }, { 3615, 10, -4 }, { -27239, 10, -4 }, { -3758, 10, -4 }, { 10015, 10, -4 }, { 456, 10, -3 }, { -5038, 10, -4 }, { 15555, 10, -4 }, { -19496, 10, -4 }, { 17839, 10, -4 }, { 2954, 10, -4 }, { 1251, 10, -3 }, { 2911, 10, -4 }, { 23379, 10, -4 }, { 2452, 10, -3 }, { 11685, 10, -4 }, { -13252, 10, -4 }, { -18548, 10, -4 }, { -5118, 10, -4 }, { -6064, 10, -4 }, { -1136, 10, -3 }, { 135, 10, -2 }, { 2595, 10, -4 }, { -21975, 10, -4 }, { 7171, 10, -4 }, { -7718, 10, -4 }, { -1533, 10, -4 }, { 2849, 10, -4 }, { 14234, 10, -4 }, { -16417, 10, -4 }, { -34595, 10, -4 }, { -33244, 10, -4 }, { 5275, 10, -4 }, { -11842, 10, -4 }, { 15434, 10, -4 }, { 18876, 10, -4 }, { 19264, 10, -4 }, { 2165, 10, -4 }, { 28686, 10, -4 }, { 30627, 10, -4 }, { -13901, 10, -4 }, { -23384, 10, -4 }, { -126, 10, -3 }, { -10671, 10, -4 }, { 9013, 10, -4 }, { 10623, 10, -4 }, { 24382, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8A6200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1085009, 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 { "10006869 2 17980187905364299607", "10439779 11 18337376189530237242", "11421498 54 17619623579909170289", "11445158 3 16195139496374051276", "11578080 2 18121216751463214223", "12156800 1 16961490412953384843", "12422481 6 17315377846521317499", "13642711 20 17909859573140117337", "13692114 37 18408316692876506211", "14020679 6 18411419466775991617", "14705955 166 17974269213308328392", "15444296 121 18409443692395560668", "15968369 153 17913757586014218924", "17974551 9 18408040719130825620", "19319366 153 18122058711013540477", "20764821 26 18189897689594693852", "35225 105 17605248848445054597", "392239 28 18335991921813134169", "469060 322 16976162385633507877", "563151 40 16683743390652488150", "9981440 41 17548940766385623304" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 77531, 10, -2 }, { 963, 10, -2 }, { 774, 10, -2 }, { 223, 10, -2 }, { 661, 10, -2 }, { 154, 10, -2 }, { 8, 10, -2 }, { 403, 10, -2 }, { 151, 10, -2 }, { -566, 10, -2 }, { 332, 10, -2 }, { -9, 10, -1 }, { 3, 10, -1 }, { 233, 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 { 1678169, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4267, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 69, 19, 55, 21, 17, 2, 80, 7, 103, 50, 53, 104, 121, 45, 67, 83, 100, 41, 44, 22, 114, 129, 77, 61, 99, 49, 128, 65, 82, 79, 47, 52, 48, 88, 73, 113, 13, 122, 112, 84, 70, 124, 6, 94, 74, 63, 66, 111, 108, 98, 72, 35, 34, 117, 106, 57, 39, 31, 54, 40, 62, 102, 15, 76, 89, 125, 4, 71, 46, 29, 123, 27, 127, 87, 9, 14, 96, 107, 16, 95, 42, 60, 126, 10, 101, 37, 30, 92, 28, 51, 105, 86, 58, 12, 78, 110, 91, 11, 93, 33, 23, 18, 85, 119, 26, 118, 32, 116, 56, 68, 38, 90, 81, 43, 59, 8, 109, 115, 20, 5, 75, 25, 36, 3, 64, 120, 97, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "54", "1 -0.18", "10 -0.52", "11 -0.7", "12 -0.82", "13 0.53", "14 -0.04", "15 -0.12", "16 0.51", "17 0.55", "18 -0.14", "19 -0.14", "2 -0.34", "20 0.14", "21 0.51", "22 0.71", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.14", "28 -0.15", "29 1.16", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.18", "35 -0.15", "36 -0.15", "37 -0.14", "38 -0.15", "39 -0.15", "4 -0.34", "40 0.28", "41 1.16", "48 0.4", "5 -0.34", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.34", "60 0.15", "61 0.15", "62 0.15", "7 -0.34", "8 -0.43", "9 -0.57" } }, { 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 { 104, 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 12 donor", "1 9 acceptor", "4 10 11 12 17 cation", "6 10 11 13 14 15 17 rings", "6 18 24 25 30 31 34 rings", "6 19 23 26 28 32 33 rings", "6 27 35 36 37 38 39 rings" } } }, count { heavy-atom 41, 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 2 } } }