PC-Compounds ::= { { id { id cid 50904122 }, 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 { s, s, o, o, o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35, 35, 35 }, aid2 { 3, 4, 9, 17, 17, 20, 16, 26, 31, 27, 31, 34, 35, 14, 15, 16, 18, 45, 12, 13, 16, 36, 14, 37, 38, 15, 39, 40, 41, 42, 43, 44, 19, 21, 46, 47, 22, 48, 22, 23, 24, 25, 49, 29, 30, 26, 50, 28, 51, 27, 28, 52, 32, 53, 33, 54, 55, 56, 34, 57, 34, 58, 59, 60, 61 }, order { double, double, single, single, single, single, 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, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, 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, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -25846, 10, -4 }, { 2523, 10, -4 }, { -22263, 10, -4 }, { -32216, 10, -4 }, { -35629, 10, -4 }, { 19562, 10, -4 }, { 28365, 10, -4 }, { 65931, 10, -4 }, { -35197, 10, -4 }, { -34677, 10, -4 }, { -47011, 10, -4 }, { -39654, 10, -4 }, { -51758, 10, -4 }, { -2908, 10, -3 }, { -40786, 10, -4 }, { -38485, 10, -4 }, { -11314, 10, -4 }, { -26622, 10, -4 }, { -8673, 10, -4 }, { 12097, 10, -4 }, { -11941, 10, -4 }, { 489, 10, -3 }, { 25989, 10, -4 }, { -3512, 10, -4 }, { -6804, 10, -4 }, { 9903, 10, -4 }, { 1493, 10, -3 }, { 6821, 10, -4 }, { 35965, 10, -4 }, { 29438, 10, -4 }, { 31232, 10, -4 }, { 49386, 10, -4 }, { 4286, 10, -3 }, { 52834, 10, -4 }, { 68743, 10, -4 }, { -5584, 10, -3 }, { -35012, 10, -4 }, { -47103, 10, -4 }, { -6004, 10, -3 }, { -55819, 10, -4 }, { -20851, 10, -4 }, { -2514, 10, -3 }, { -45245, 10, -4 }, { -32936, 10, -4 }, { -3802, 10, -3 }, { -29071, 10, -4 }, { -29484, 10, -4 }, { -16013, 10, -4 }, { 9065, 10, -4 }, { -7296, 10, -4 }, { -13389, 10, -4 }, { 10824, 10, -4 }, { 33472, 10, -4 }, { 21832, 10, -4 }, { 35673, 10, -4 }, { 38508, 10, -4 }, { 57114, 10, -4 }, { 44828, 10, -4 }, { 79632, 10, -4 }, { 6476, 10, -3 }, { 65318, 10, -4 } }, y { { 34593, 10, -4 }, { 2771, 10, -3 }, { 38974, 10, -4 }, { 43596, 10, -4 }, { -1402, 10, -3 }, { -31458, 10, -4 }, { -28431, 10, -4 }, { 9768, 10, -4 }, { 20273, 10, -4 }, { -26935, 10, -4 }, { -6391, 10, -4 }, { -12, 10, -2 }, { 5025, 10, -4 }, { 9319, 10, -4 }, { 15254, 10, -4 }, { -15982, 10, -4 }, { 28153, 10, -4 }, { -37735, 10, -4 }, { 23313, 10, -4 }, { 21026, 10, -4 }, { -35215, 10, -4 }, { 19184, 10, -4 }, { 18113, 10, -4 }, { -34651, 10, -4 }, { -33451, 10, -4 }, { -32321, 10, -4 }, { -30593, 10, -4 }, { -31101, 10, -4 }, { 24299, 10, -4 }, { 9116, 10, -4 }, { -28988, 10, -4 }, { 21489, 10, -4 }, { 6304, 10, -4 }, { 1249, 10, -3 }, { 472, 10, -4 }, { -12048, 10, -4 }, { -9193, 10, -4 }, { 3436, 10, -4 }, { 10158, 10, -4 }, { 1229, 10, -4 }, { 4634, 10, -4 }, { 1331, 10, -3 }, { 235, 10, -2 }, { 10781, 10, -4 }, { -27873, 10, -4 }, { -39141, 10, -4 }, { -469, 10, -2 }, { 22863, 10, -4 }, { 15087, 10, -4 }, { -35981, 10, -4 }, { -33933, 10, -4 }, { -29737, 10, -4 }, { 31362, 10, -4 }, { 4084, 10, -4 }, { -19447, 10, -4 }, { -36987, 10, -4 }, { 26346, 10, -4 }, { -804, 10, -4 }, { -51, 10, -3 }, { -9473, 10, -4 }, { 4187, 10, -4 } }, z { { 4187, 10, -4 }, { 659, 10, -3 }, { 17501, 10, -4 }, { -5176, 10, -4 }, { -15248, 10, -4 }, { -17673, 10, -4 }, { 4555, 10, -4 }, { 4304, 10, -4 }, { 5354, 10, -4 }, { 4098, 10, -4 }, { 4319, 10, -4 }, { 16688, 10, -4 }, { -469, 10, -3 }, { 13406, 10, -4 }, { -7523, 10, -4 }, { -3465, 10, -4 }, { -3487, 10, -4 }, { -1127, 10, -4 }, { -16111, 10, -4 }, { -5935, 10, -4 }, { 758, 10, -4 }, { -17527, 10, -4 }, { -3301, 10, -4 }, { -10367, 10, -4 }, { 13726, 10, -4 }, { -8125, 10, -4 }, { 4567, 10, -4 }, { 15719, 10, -4 }, { -10837, 10, -4 }, { 6786, 10, -4 }, { -9567, 10, -4 }, { -8289, 10, -4 }, { 9335, 10, -4 }, { 1797, 10, -4 }, { 14758, 10, -4 }, { 7595, 10, -4 }, { 22552, 10, -4 }, { 23303, 10, -4 }, { 38, 10, -3 }, { -14143, 10, -4 }, { 7903, 10, -4 }, { 2281, 10, -3 }, { -13177, 10, -4 }, { -13645, 10, -4 }, { 13639, 10, -4 }, { -11717, 10, -4 }, { 4153, 10, -4 }, { -24048, 10, -4 }, { -26642, 10, -4 }, { -20445, 10, -4 }, { 22367, 10, -4 }, { 25701, 10, -4 }, { -18721, 10, -4 }, { 12713, 10, -4 }, { -1263, 10, -3 }, { -11357, 10, -4 }, { -14184, 10, -4 }, { 17287, 10, -4 }, { 15368, 10, -4 }, { 12476, 10, -4 }, { 24476, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0308BC3A00000001" }, { 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 { 830993, 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 { 61074, 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 { "10864689 126 17690004427827115502", "10939801 23 18120372323098237368", "11513181 2 18202282459457772286", "12156800 1 18191331410340430582", "12422481 6 18409160026901146082", "12522641 33 18117825622272132765", "12788726 201 18194128649478501884", "13122387 1 16463331960657719687", "13165054 160 18050853209293598209", "13642711 20 16629945725144692298", "14394314 77 18342178886754788737", "144659 178 18264218078505056804", "14647877 51 18268996384567590230", "14725015 67 17905326582999279499", "15001296 14 18045499978385627136", "15297060 5 18202288030151349507", "15326923 133 18057328288860857830", "15968369 153 18201156650372554510", "17627616 140 18334574616237803162", "19311894 1 18193554699512844866", "20580484 21 16681190311251919053", "20764821 26 18191865617565500158", "21133410 38 18129668483314631257", "21796203 349 16970303659394712898", "238918 7 18272375299800623886", "3027735 51 18411134736635946641", "338550 245 18334860528500766980", "354706 109 18121192330353055232", "373842 8 18335985371397924314", "4403749 210 18336812153198808480", "463206 1 18193562387988900033", "5085150 59 18339065043152711768", "5265222 85 18190470543922840789", "6287921 2 18269841908576579851", "9543594 6 18338522919680273030" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6828, 10, -1 }, { 1155, 10, -2 }, { 673, 10, -2 }, { 157, 10, -2 }, { 1183, 10, -2 }, { 258, 10, -2 }, { -2, 10, -2 }, { -387, 10, -2 }, { -232, 10, -2 }, { -277, 10, -2 }, { 39, 10, -2 }, { 7, 10, -2 }, { 4, 10, -2 }, { -46, 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 { 1460533, 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 { 3815, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 82, 15, 59, 49, 64, 44, 46, 43, 14, 42, 80, 75, 69, 53, 26, 56, 38, 7, 22, 2, 41, 5, 17, 10, 83, 33, 47, 61, 76, 18, 77, 32, 16, 36, 63, 62, 81, 66, 48, 54, 3, 45, 34, 39, 72, 31, 27, 21, 50, 29, 57, 68, 23, 79, 65, 25, 78, 13, 35, 67, 30, 40, 60, 20, 51, 4, 9, 52, 19, 37, 74, 28, 71, 11, 55, 8, 70, 73, 6, 12, 58, 24 } } } } }, 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 { "43", "1 1.5", "10 -0.73", "11 0.06", "14 0.36", "15 0.36", "16 0.57", "17 -0.02", "18 0.44", "19 -0.15", "2 -0.08", "20 -0.01", "21 -0.14", "22 -0.15", "23 0.05", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.56", "32 -0.15", "33 -0.15", "34 0.08", "35 0.28", "4 -0.65", "45 0.37", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "57 0.15", "58 0.15", "6 -0.36", "7 -0.36", "8 -0.36", "9 -0.85" } }, { 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 { 98, 10, -1 } }, { 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 { "12", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 2 17 19 20 22 rings", "5 6 7 26 27 31 rings", "6 21 24 25 26 27 28 rings", "6 23 29 30 32 33 34 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 35, 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 } } }