PC-Compounds ::= { { id { id cid 52795761 }, 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 }, element { s, s, 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, 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, 3, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 15, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 28, 28, 29, 30, 30 }, aid2 { 4, 5, 8, 21, 21, 29, 16, 24, 30, 27, 30, 13, 14, 16, 17, 42, 11, 12, 16, 31, 13, 32, 33, 14, 34, 35, 36, 37, 38, 39, 17, 18, 19, 20, 40, 41, 22, 23, 43, 44, 45, 46, 47, 48, 25, 24, 49, 26, 50, 27, 28, 51, 27, 52, 29, 53, 54, 55, 56 }, 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, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -31461, 10, -4 }, { -49496, 10, -4 }, { 16536, 10, -4 }, { -414, 10, -2 }, { -23941, 10, -4 }, { 6765, 10, -4 }, { 5113, 10, -4 }, { -20505, 10, -4 }, { 24361, 10, -4 }, { 1997, 10, -4 }, { -7769, 10, -4 }, { -4034, 10, -4 }, { -1409, 10, -3 }, { -10617, 10, -4 }, { 41065, 10, -4 }, { 14916, 10, -4 }, { 37701, 10, -4 }, { 31348, 10, -4 }, { 41345, 10, -4 }, { 55434, 10, -4 }, { -39251, 10, -4 }, { 23593, 10, -4 }, { 30381, 10, -4 }, { 1505, 10, -3 }, { -38841, 10, -4 }, { 2165, 10, -3 }, { 14105, 10, -4 }, { -47045, 10, -4 }, { -53413, 10, -4 }, { 504, 10, -4 }, { 4424, 10, -4 }, { -2948, 10, -4 }, { -15793, 10, -4 }, { 3258, 10, -4 }, { -11744, 10, -4 }, { -21671, 10, -4 }, { -6742, 10, -4 }, { -305, 10, -3 }, { -15356, 10, -4 }, { 3912, 10, -3 }, { 44557, 10, -4 }, { 22317, 10, -4 }, { 44586, 10, -4 }, { 31569, 10, -4 }, { 484, 10, -2 }, { 58194, 10, -4 }, { 56609, 10, -4 }, { 62755, 10, -4 }, { 23913, 10, -4 }, { 36344, 10, -4 }, { -32945, 10, -4 }, { 20862, 10, -4 }, { -48213, 10, -4 }, { -60177, 10, -4 }, { -10328, 10, -4 }, { 2573, 10, -4 } }, y { { -3837, 10, -4 }, { -6902, 10, -4 }, { -26924, 10, -4 }, { -11722, 10, -4 }, { 644, 10, -3 }, { 33237, 10, -4 }, { 33575, 10, -4 }, { -14385, 10, -4 }, { -21655, 10, -4 }, { -29874, 10, -4 }, { -35491, 10, -4 }, { -18134, 10, -4 }, { -2462, 10, -3 }, { -7736, 10, -4 }, { -2862, 10, -4 }, { -25996, 10, -4 }, { -17558, 10, -4 }, { 6938, 10, -4 }, { -1685, 10, -4 }, { 202, 10, -4 }, { 3563, 10, -4 }, { 15566, 10, -4 }, { 7134, 10, -4 }, { 24181, 10, -4 }, { 1622, 10, -3 }, { 1596, 10, -3 }, { 24373, 10, -4 }, { 17339, 10, -4 }, { 5497, 10, -4 }, { 39156, 10, -4 }, { -37893, 10, -4 }, { -4298, 10, -3 }, { -40727, 10, -4 }, { -13125, 10, -4 }, { -22153, 10, -4 }, { -29303, 10, -4 }, { -19805, 10, -4 }, { -2642, 10, -4 }, { -274, 10, -4 }, { -19294, 10, -4 }, { -24409, 10, -4 }, { -22254, 10, -4 }, { 8278, 10, -4 }, { -3711, 10, -4 }, { -8879, 10, -4 }, { 10605, 10, -4 }, { -139, 10, -3 }, { -6256, 10, -4 }, { 15847, 10, -4 }, { 441, 10, -4 }, { 24304, 10, -4 }, { 16134, 10, -4 }, { 26369, 10, -4 }, { 3533, 10, -4 }, { 37653, 10, -4 }, { 49919, 10, -4 } }, z { { -12598, 10, -4 }, { 1028, 10, -3 }, { -13145, 10, -4 }, { -1955, 10, -3 }, { -19463, 10, -4 }, { 8413, 10, -4 }, { -15626, 10, -4 }, { -4687, 10, -4 }, { 8138, 10, -4 }, { 5578, 10, -4 }, { -4769, 10, -4 }, { 13316, 10, -4 }, { -13424, 10, -4 }, { 4273, 10, -4 }, { 8148, 10, -4 }, { -1006, 10, -4 }, { 4382, 10, -4 }, { 1321, 10, -4 }, { 23586, 10, -4 }, { 3268, 10, -4 }, { 1406, 10, -4 }, { 9104, 10, -4 }, { -12704, 10, -4 }, { 2534, 10, -4 }, { 6831, 10, -4 }, { -19108, 10, -4 }, { -11193, 10, -4 }, { 18426, 10, -4 }, { 21421, 10, -4 }, { -3153, 10, -4 }, { 12683, 10, -4 }, { -11165, 10, -4 }, { 602, 10, -4 }, { 19766, 10, -4 }, { 20033, 10, -4 }, { -19794, 10, -4 }, { -19957, 10, -4 }, { -1795, 10, -4 }, { 10681, 10, -4 }, { -6346, 10, -4 }, { 9523, 10, -4 }, { 18063, 10, -4 }, { 26823, 10, -4 }, { 281, 10, -2 }, { 27922, 10, -4 }, { 5373, 10, -4 }, { -7507, 10, -4 }, { 826, 10, -3 }, { 19918, 10, -4 }, { -18843, 10, -4 }, { 2708, 10, -4 }, { -29918, 10, -4 }, { 24274, 10, -4 }, { 2962, 10, -3 }, { -2431, 10, -4 }, { -3143, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0325997100000001" }, { 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 { 646377, 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 { 55996, 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 { "11513181 2 17268341727012012493", "11828532 37 16988271110650357363", "12156800 1 15547447678013300388", "12422481 6 18123461692224385554", "12553582 1 18408884031843756196", "12633257 1 18335980964592089207", "12788726 201 18336836307967969124", "12978246 48 18411704313675972001", "13075007 39 17823157712274716329", "13122387 1 18337381750990678380", "13583140 156 17095792270477945363", "13965767 371 17916027845866399965", "14114211 80 18265635323428729606", "14765038 42 18341901817950319296", "14840074 17 18408045091766085888", "14955137 171 18336837424041969226", "15081414 286 18409167689027401758", "151778 21 18042702773744651781", "15328829 1 17917702506088193687", "1601671 61 18410295800626208674", "16112460 7 18340768255848285616", "20739085 24 18266473009286109667", "20764821 26 18192711373951506692", "21796203 349 18115607996990728672", "22113638 7 18410293652842009960", "3459 110 17968388943534785051", "35225 105 17548743932471274697", "3737641 26 18196091049826456606", "373842 8 17978239262276803857", "445580 8 18340209583481356513", "474 4 18410293601476755227", "5081480 168 17771359573235013031", "508706 21 17822284623023130837", "513532 50 17774736272507501566", "5252454 2 17826524549643521212", "5895379 119 18058448871223205982", "6287921 2 18128545868715398311" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58578, 10, -2 }, { 999, 10, -2 }, { 443, 10, -2 }, { 199, 10, -2 }, { 528, 10, -2 }, { 79, 10, -2 }, { 3, 10, -2 }, { 99, 10, -2 }, { -467, 10, -2 }, { -96, 10, -2 }, { 93, 10, -2 }, { 81, 10, -2 }, { 3, 10, -1 }, { -168, 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 { 1227642, 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 { 3353, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 71, 67, 95, 31, 98, 66, 53, 22, 47, 40, 73, 89, 68, 88, 45, 8, 48, 84, 77, 87, 24, 59, 37, 54, 52, 93, 6, 83, 86, 17, 78, 90, 3, 33, 2, 76, 79, 82, 62, 39, 74, 41, 75, 80, 99, 30, 15, 100, 5, 69, 85, 34, 51, 49, 97, 72, 70, 56, 7, 81, 92, 96, 27, 4, 10, 44, 32, 20, 65, 91, 64, 57, 61, 94, 63, 28, 50, 19, 13, 18, 60, 58, 36, 35, 46, 16, 21, 26, 55, 11, 42, 38, 12, 29, 9, 43, 23, 14, 25 } } } } }, 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 { "33", "1 1.5", "10 0.06", "13 0.36", "14 0.36", "15 0.14", "16 0.57", "17 0.3", "18 -0.14", "2 -0.08", "21 -0.02", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.11", "3 -0.57", "30 0.56", "4 -0.65", "42 0.37", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.36", "7 -0.36", "8 -0.85", "9 -0.73" } }, { 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 { 88, 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "3 15 19 20 hydrophobe", "5 2 21 25 28 29 rings", "5 6 7 24 27 30 rings", "6 18 22 23 24 26 27 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 30, 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 } } }