PC-Compounds ::= { { id { id cid 51360316 }, 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 }, element { s, o, o, o, n, 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, 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, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 34, 35, 36, 36, 36, 37, 37 }, aid2 { 21, 30, 19, 33, 36, 34, 37, 15, 16, 17, 12, 18, 19, 19, 22, 48, 10, 20, 27, 11, 20, 11, 13, 14, 38, 15, 39, 40, 16, 41, 42, 43, 44, 45, 46, 20, 21, 47, 22, 23, 24, 25, 26, 49, 29, 50, 28, 51, 28, 52, 31, 32, 53, 30, 54, 55, 33, 56, 35, 57, 34, 35, 58, 37, 59, 60, 61, 62 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 5, top 20, bottom 21, below 47, 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 }, conformers { { x { { 25049, 10, -4 }, { -45392, 10, -4 }, { 48902, 10, -4 }, { 43916, 10, -4 }, { -1745, 10, -4 }, { -41884, 10, -4 }, { -62998, 10, -4 }, { 2798, 10, -3 }, { 18555, 10, -4 }, { 32332, 10, -4 }, { 26537, 10, -4 }, { -27575, 10, -4 }, { -23225, 10, -4 }, { -20372, 10, -4 }, { -7988, 10, -4 }, { -5228, 10, -4 }, { 12779, 10, -4 }, { -50505, 10, -4 }, { -49457, 10, -4 }, { 19596, 10, -4 }, { 16965, 10, -4 }, { -63471, 10, -4 }, { -47904, 10, -4 }, { 15161, 10, -4 }, { -74403, 10, -4 }, { -5885, 10, -3 }, { 31957, 10, -4 }, { -71953, 10, -4 }, { 20484, 10, -4 }, { 26154, 10, -4 }, { 38647, 10, -4 }, { 29205, 10, -4 }, { 42553, 10, -4 }, { 40038, 10, -4 }, { 33226, 10, -4 }, { 49306, 10, -4 }, { 53608, 10, -4 }, { -24514, 10, -4 }, { -2758, 10, -3 }, { -26925, 10, -4 }, { -22703, 10, -4 }, { -23815, 10, -4 }, { -4303, 10, -4 }, { -5868, 10, -4 }, { -1067, 10, -4 }, { -1411, 10, -4 }, { 16025, 10, -4 }, { -71052, 10, -4 }, { -37923, 10, -4 }, { 10237, 10, -4 }, { -84459, 10, -4 }, { -57261, 10, -4 }, { -80251, 10, -4 }, { 20161, 10, -4 }, { 30891, 10, -4 }, { 41048, 10, -4 }, { 23918, 10, -4 }, { 31108, 10, -4 }, { 39397, 10, -4 }, { 56453, 10, -4 }, { 63327, 10, -4 }, { 5442, 10, -3 } }, y { { -20745, 10, -4 }, { -22283, 10, -4 }, { 18091, 10, -4 }, { 42075, 10, -4 }, { -1365, 10, -3 }, { -169, 10, -4 }, { -6824, 10, -4 }, { -7452, 10, -4 }, { -26822, 10, -4 }, { -11985, 10, -4 }, { -23837, 10, -4 }, { 4, 10, -4 }, { -10418, 10, -4 }, { -2366, 10, -4 }, { -11023, 10, -4 }, { -3225, 10, -4 }, { -14698, 10, -4 }, { 10543, 10, -4 }, { -11231, 10, -4 }, { -16551, 10, -4 }, { -25372, 10, -4 }, { 6382, 10, -4 }, { 23257, 10, -4 }, { -39008, 10, -4 }, { 14618, 10, -4 }, { 31811, 10, -4 }, { 4874, 10, -4 }, { 27539, 10, -4 }, { -45745, 10, -4 }, { -37004, 10, -4 }, { 5599, 10, -4 }, { 16522, 10, -4 }, { 18004, 10, -4 }, { 29639, 10, -4 }, { 2892, 10, -3 }, { 31195, 10, -4 }, { 41336, 10, -4 }, { 9845, 10, -4 }, { -8029, 10, -4 }, { -20396, 10, -4 }, { 5756, 10, -4 }, { -1162, 10, -3 }, { -1623, 10, -4 }, { -18997, 10, -4 }, { -5327, 10, -4 }, { 6573, 10, -4 }, { -508, 10, -3 }, { -12275, 10, -4 }, { 26722, 10, -4 }, { -43983, 10, -4 }, { 11321, 10, -4 }, { 41924, 10, -4 }, { 34424, 10, -4 }, { -56458, 10, -4 }, { -39387, 10, -4 }, { -3412, 10, -4 }, { 16118, 10, -4 }, { 37933, 10, -4 }, { 33545, 10, -4 }, { 30993, 10, -4 }, { 38752, 10, -4 }, { 51285, 10, -4 } }, z { { 25508, 10, -4 }, { -8472, 10, -4 }, { 16477, 10, -4 }, { 128, 10, -3 }, { -265, 10, -4 }, { -474, 10, -4 }, { -5259, 10, -4 }, { -17951, 10, -4 }, { -20455, 10, -4 }, { -29789, 10, -4 }, { -31267, 10, -4 }, { 128, 10, -3 }, { 11578, 10, -4 }, { -11996, 10, -4 }, { 12775, 10, -4 }, { -10017, 10, -4 }, { 1136, 10, -4 }, { 2179, 10, -4 }, { -5166, 10, -4 }, { -12341, 10, -4 }, { 11139, 10, -4 }, { -786, 10, -4 }, { 6852, 10, -4 }, { 10384, 10, -4 }, { 745, 10, -4 }, { 849, 10, -3 }, { -12935, 10, -4 }, { 547, 10, -3 }, { 21755, 10, -4 }, { 30764, 10, -4 }, { -715, 10, -4 }, { -20107, 10, -4 }, { 4333, 10, -4 }, { -298, 10, -3 }, { -15133, 10, -4 }, { 22191, 10, -4 }, { 11772, 10, -4 }, { 5009, 10, -4 }, { 21362, 10, -4 }, { 8924, 10, -4 }, { -18994, 10, -4 }, { -16772, 10, -4 }, { 17097, 10, -4 }, { 19973, 10, -4 }, { -19927, 10, -4 }, { -6849, 10, -4 }, { 5279, 10, -4 }, { -8081, 10, -4 }, { 9226, 10, -4 }, { 2126, 10, -4 }, { -1577, 10, -4 }, { 1215, 10, -3 }, { 6849, 10, -4 }, { 23254, 10, -4 }, { 40183, 10, -4 }, { 4862, 10, -4 }, { -29602, 10, -4 }, { -20819, 10, -4 }, { 2627, 10, -3 }, { 30478, 10, -4 }, { 7388, 10, -4 }, { 16259, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB23C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1143934, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6612, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10673678 19 18059856190003217560", "10721379 63 18339930298827171530", "11115154 58 17831592976315158962", "11331351 85 17395563996437101242", "12047536 79 14273452587568377607", "12422481 6 16443610385293373719", "12988421 55 18044071665916372740", "13383668 362 17530688701365546979", "14565420 104 18335696173895331760", "14739800 52 18412537696208678593", "15082195 135 17703513190752173705", "15347590 135 18118691148254653643", "19053607 189 18340774861223643828", "19304144 158 17845367915532486813", "21033648 29 18115593802329179476", "23559900 14 17773601507930831527", "23569914 2 17907537456107245717", "3411729 13 18413103970034107608", "34797466 226 17988649562969234269", "376196 1 18271250542391654310", "44317340 157 18129399150089257169", "508180 173 17905631920291456020", "5104073 3 18113905910562887427", "5109719 28 18266190594308050257", "513532 50 18339647741698192894", "5372103 7 15983961809209062712", "57091435 61 18410295834622359189", "5951187 136 18413393120549723882", "6677587 24 17845639378898857013", "9849439 229 18262522631622413884", "9981440 41 18042969959444115123" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 71282, 10, -2 }, { 1633, 10, -2 }, { 576, 10, -2 }, { 26, 10, -1 }, { 3249, 10, -2 }, { 16, 10, -2 }, { -61, 10, -2 }, { -1727, 10, -2 }, { 335, 10, -2 }, { -866, 10, -2 }, { 367, 10, -2 }, { -453, 10, -2 }, { 172, 10, -2 }, { -97, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1573909, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3853, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 170, 127, 164, 211, 118, 102, 39, 156, 19, 21, 91, 198, 213, 185, 116, 204, 208, 25, 75, 210, 171, 57, 82, 214, 201, 73, 207, 51, 146, 177, 179, 132, 92, 142, 216, 186, 166, 117, 150, 83, 58, 188, 183, 190, 106, 30, 169, 193, 205, 87, 63, 113, 44, 144, 212, 84, 126, 196, 200, 94, 22, 120, 192, 23, 173, 189, 161, 176, 133, 194, 160, 128, 143, 48, 149, 203, 12, 68, 49, 85, 206, 111, 50, 140, 157, 16, 174, 90, 131, 125, 136, 77, 99, 24, 81, 168, 86, 155, 151, 80, 93, 172, 27, 122, 112, 187, 184, 74, 11, 167, 67, 147, 59, 199, 34, 180, 124, 158, 197, 159, 163, 178, 35, 153, 135, 76, 28, 100, 181, 42, 15, 89, 64, 162, 165, 209, 29, 191, 138, 40, 175, 43, 110, 123, 72, 115, 46, 148, 195, 18, 31, 38, 152, 202, 69, 71, 182, 26, 103, 65, 60, 78, 114, 141, 17, 32, 134, 215, 56, 96, 130, 54, 45, 13, 104, 61, 66, 98, 10, 139, 137, 119, 62, 53, 95, 97, 47, 101, 33, 129, 8, 55, 107, 37, 154, 70, 4, 52, 108, 20, 36, 109, 79, 41, 121, 9, 14, 88, 105, 5, 7, 145, 2, 3, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "45", "1 -0.08", "10 -0.42", "12 0.3", "15 0.27", "16 0.27", "17 0.63", "18 0.12", "19 0.69", "2 -0.57", "20 0.01", "21 -0.14", "22 0.12", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.02", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.11", "31 -0.15", "32 -0.15", "33 0.08", "34 0.08", "35 -0.15", "36 0.28", "37 0.28", "4 -0.36", "48 0.37", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.48", "7 -0.55", "8 0.59", "9 -0.34" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "13", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "3 8 9 20 cation", "5 1 21 24 29 30 rings", "5 6 7 18 19 22 rings", "5 8 9 10 11 20 rings", "6 18 22 23 25 26 28 rings", "6 27 31 32 33 34 35 rings", "6 3 4 33 34 36 37 rings", "6 5 12 13 14 15 16 rings" } } }, count { heavy-atom 37, 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 } } }