PC-Compounds ::= { { id { id cid 66739751 }, 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 }, element { o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 22, 50, 17, 9, 16, 30, 12, 21, 35, 14, 17, 38, 16, 21, 21, 28, 26, 48, 49, 10, 15, 18, 23, 13, 17, 19, 13, 20, 29, 26, 31, 32, 22, 33, 27, 25, 34, 24, 36, 24, 37, 25, 39, 40, 41, 42, 43, 44, 45, 28, 46, 47 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 14923, 10, -4 }, { 35525, 10, -4 }, { -24212, 10, -4 }, { -20608, 10, -4 }, { 24017, 10, -4 }, { -22182, 10, -4 }, { -40764, 10, -4 }, { 53485, 10, -4 }, { -11627, 10, -4 }, { -6224, 10, -4 }, { 15419, 10, -4 }, { -7443, 10, -4 }, { 2401, 10, -4 }, { 33452, 10, -4 }, { -4522, 10, -4 }, { -29756, 10, -4 }, { 25685, 10, -4 }, { 6286, 10, -4 }, { 18595, 10, -4 }, { -4267, 10, -4 }, { -28222, 10, -4 }, { 7986, 10, -4 }, { -13615, 10, -4 }, { 8751, 10, -4 }, { 1339, 10, -3 }, { 44029, 10, -4 }, { -42733, 10, -4 }, { -47767, 10, -4 }, { -24, 10, -4 }, { -2973, 10, -3 }, { 3809, 10, -3 }, { 27706, 10, -4 }, { -8658, 10, -4 }, { 10645, 10, -4 }, { -26111, 10, -4 }, { 28687, 10, -4 }, { -11847, 10, -4 }, { 16276, 10, -4 }, { -16058, 10, -4 }, { -22815, 10, -4 }, { -7643, 10, -4 }, { 11224, 10, -4 }, { 23134, 10, -4 }, { 49457, 10, -4 }, { 39311, 10, -4 }, { -4873, 10, -3 }, { -57879, 10, -4 }, { 48568, 10, -4 }, { 60181, 10, -4 }, { 9782, 10, -4 } }, y { { -10114, 10, -4 }, { 1106, 10, -3 }, { -2022, 10, -3 }, { 26726, 10, -4 }, { 2843, 10, -4 }, { 3433, 10, -4 }, { 16455, 10, -4 }, { -13129, 10, -4 }, { -2402, 10, -3 }, { -36505, 10, -4 }, { 2172, 10, -3 }, { 29093, 10, -4 }, { 19384, 10, -4 }, { -7576, 10, -4 }, { -15151, 10, -4 }, { -763, 10, -3 }, { 11599, 10, -4 }, { -4012, 10, -3 }, { 33767, 10, -4 }, { 4114, 10, -3 }, { 14967, 10, -4 }, { -18767, 10, -4 }, { -46204, 10, -4 }, { 43474, 10, -4 }, { -31252, 10, -4 }, { -2509, 10, -4 }, { -7456, 10, -4 }, { 4992, 10, -4 }, { 10111, 10, -4 }, { -27944, 10, -4 }, { -11266, 10, -4 }, { -15786, 10, -4 }, { -5564, 10, -4 }, { -49805, 10, -4 }, { 35139, 10, -4 }, { 35802, 10, -4 }, { 48784, 10, -4 }, { 4071, 10, -4 }, { -41698, 10, -4 }, { -49502, 10, -4 }, { -55155, 10, -4 }, { 52857, 10, -4 }, { -34116, 10, -4 }, { 5942, 10, -4 }, { 1101, 10, -4 }, { -16397, 10, -4 }, { 6129, 10, -4 }, { -20912, 10, -4 }, { -9743, 10, -4 }, { -1917, 10, -4 } }, z { { -25753, 10, -4 }, { -8683, 10, -4 }, { 168, 10, -4 }, { 4031, 10, -4 }, { 9695, 10, -4 }, { 2033, 10, -4 }, { 10151, 10, -4 }, { 25936, 10, -4 }, { -4771, 10, -4 }, { -1687, 10, -4 }, { -303, 10, -3 }, { -444, 10, -4 }, { 14, 10, -2 }, { 1306, 10, -3 }, { -1286, 10, -3 }, { 3541, 10, -4 }, { -1096, 10, -4 }, { -6689, 10, -4 }, { -9305, 10, -4 }, { -672, 10, -3 }, { 5476, 10, -4 }, { -17865, 10, -4 }, { 6948, 10, -4 }, { -11152, 10, -4 }, { -1478, 10, -3 }, { 22755, 10, -4 }, { 8231, 10, -4 }, { 11411, 10, -4 }, { 6435, 10, -4 }, { 3778, 10, -4 }, { 384, 10, -3 }, { 17491, 10, -4 }, { -15819, 10, -4 }, { -4387, 10, -4 }, { 5478, 10, -4 }, { -1279, 10, -3 }, { -8225, 10, -4 }, { 16128, 10, -4 }, { 16626, 10, -4 }, { 2011, 10, -4 }, { 9018, 10, -4 }, { -16033, 10, -4 }, { -18641, 10, -4 }, { 18377, 10, -4 }, { 31966, 10, -4 }, { 9397, 10, -4 }, { 15172, 10, -4 }, { 3031, 10, -3 }, { 32832, 10, -4 }, { -26752, 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 "03FA5E2700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 896319, 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 { 55823, 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 { "10616163 171 17548716513358287877", "12422481 6 18198336265265217706", "12553582 1 18408884044602083420", "12633257 1 18336545014173435691", "12788726 201 16393820410037495525", "13140716 1 17766579210636744385", "138480 1 18122648079896147205", "14114207 22 15074783018032070337", "14117953 113 18337948987727597605", "14279260 333 17257096394904861092", "14787075 74 15385541124927569038", "15403338 16 17531512210057725867", "16110190 28 18338506530665275232", "16728300 4 17678999544129346427", "17093844 170 18270698466852652676", "19026451 147 14317068409855669534", "19319366 153 16677246994137800702", "19930381 70 18266477433598049693", "20764821 26 18193573163634896317", "22113638 7 18337381742453250889", "229495 10 17458895054848424524", "229767 44 18339344302501460594", "23419403 2 17414715367847943318", "238918 7 18127395766614978138", "352729 6 18055363693420234151", "392239 28 14953194439576452322", "5171179 24 17624116214659821942", "7097593 13 18118675758795701602" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5346, 10, -1 }, { 715, 10, -2 }, { 656, 10, -2 }, { 183, 10, -2 }, { 33, 10, -2 }, { 36, 10, -2 }, { -23, 10, -2 }, { 2, 10, -2 }, { -561, 10, -2 }, { -26, 10, -2 }, { 163, 10, -2 }, { 217, 10, -2 }, { 123, 10, -2 }, { -246, 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 { 1145708, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2924, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 224, 169, 213, 32, 175, 209, 110, 222, 48, 135, 71, 116, 3, 166, 77, 197, 201, 237, 142, 23, 96, 219, 227, 191, 55, 235, 63, 111, 9, 54, 236, 195, 128, 183, 190, 167, 91, 130, 98, 141, 51, 106, 87, 178, 1, 69, 231, 223, 24, 158, 150, 155, 192, 176, 20, 212, 181, 36, 118, 131, 132, 218, 143, 100, 25, 196, 177, 38, 194, 184, 140, 171, 189, 207, 105, 214, 84, 136, 124, 230, 162, 114, 21, 233, 202, 112, 151, 160, 157, 217, 41, 205, 129, 198, 239, 125, 154, 46, 8, 86, 76, 147, 134, 210, 26, 204, 120, 121, 127, 82, 52, 79, 146, 81, 179, 225, 47, 104, 35, 5, 216, 228, 73, 156, 123, 186, 67, 165, 97, 61, 174, 43, 29, 238, 93, 122, 220, 187, 173, 60, 234, 103, 102, 211, 148, 119, 80, 90, 53, 226, 4, 70, 126, 107, 45, 185, 229, 19, 182, 88, 199, 161, 57, 83, 163, 59, 89, 145, 164, 172, 39, 33, 221, 206, 66, 30, 85, 42, 108, 68, 37, 10, 78, 152, 139, 94, 65, 208, 75, 193, 180, 62, 113, 153, 133, 188, 31, 137, 15, 138, 170, 11, 149, 215, 49, 109, 168, 28, 115, 232, 117, 7, 159, 13, 74, 101, 92, 17, 200, 18, 72, 203, 16, 50, 99, 34, 14, 22, 12, 64, 58, 95, 27, 144, 44, 40, 6, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.53", "10 -0.14", "11 0.09", "12 0.1", "13 -0.15", "14 0.3", "15 -0.15", "16 0.41", "17 0.54", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.72", "22 0.08", "23 0.14", "24 -0.15", "25 -0.15", "26 0.27", "27 -0.15", "28 0.16", "29 0.15", "3 -0.6", "30 0.4", "33 0.15", "34 0.15", "35 0.4", "36 0.15", "37 0.15", "38 0.37", "4 -0.6", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "48 0.36", "49 0.36", "5 -0.73", "50 0.45", "6 -0.62", "7 -0.62", "8 -0.99", "9 0.1" } }, { 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 { 8, 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 { "11", "1 1 donor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 donor", "1 8 cation", "1 8 donor", "4 4 6 7 21 cation", "6 11 12 13 19 20 24 rings", "6 6 7 16 21 27 28 rings", "6 9 10 15 18 22 25 rings" } } }, count { heavy-atom 28, 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 112 } } }