PC-Compounds ::= { { id { id cid 67107232 }, 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 }, element { o, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 28, 28, 29, 30, 30, 31, 31, 31, 32, 32, 33 }, aid2 { 9, 10, 19, 27, 7, 8, 11, 13, 14, 20, 22, 27, 50, 9, 34, 35, 10, 36, 37, 38, 39, 40, 41, 17, 18, 13, 15, 16, 19, 15, 23, 42, 21, 26, 24, 43, 25, 44, 27, 28, 45, 30, 31, 24, 25, 29, 46, 47, 48, 32, 49, 29, 51, 52, 33, 53, 54, 55, 56, 33, 57, 58 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, double, single, single, 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, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -84185, 10, -4 }, { 23486, 10, -4 }, { 7585, 10, -4 }, { -56175, 10, -4 }, { 46345, 10, -4 }, { -1044, 10, -4 }, { -63965, 10, -4 }, { -63595, 10, -4 }, { -77038, 10, -4 }, { -76682, 10, -4 }, { -42412, 10, -4 }, { 31858, 10, -4 }, { 33005, 10, -4 }, { 53709, 10, -4 }, { 44909, 10, -4 }, { 19326, 10, -4 }, { -37067, 10, -4 }, { -34029, 10, -4 }, { 22422, 10, -4 }, { 52195, 10, -4 }, { 13951, 10, -4 }, { -14957, 10, -4 }, { 67875, 10, -4 }, { -23341, 10, -4 }, { -203, 10, -2 }, { 12519, 10, -4 }, { 8497, 10, -4 }, { 65547, 10, -4 }, { 73548, 10, -4 }, { 1768, 10, -4 }, { 20953, 10, -4 }, { 335, 10, -4 }, { -5041, 10, -4 }, { -58433, 10, -4 }, { -66201, 10, -4 }, { -65698, 10, -4 }, { -57884, 10, -4 }, { -75248, 10, -4 }, { -83383, 10, -4 }, { -82766, 10, -4 }, { -74887, 10, -4 }, { 47632, 10, -4 }, { -43312, 10, -4 }, { -37994, 10, -4 }, { 45937, 10, -4 }, { 73967, 10, -4 }, { -19303, 10, -4 }, { -14384, 10, -4 }, { 16598, 10, -4 }, { 2105, 10, -4 }, { 70535, 10, -4 }, { 84308, 10, -4 }, { -258, 10, -3 }, { 30885, 10, -4 }, { 21899, 10, -4 }, { 15452, 10, -4 }, { -4964, 10, -4 }, { -14535, 10, -4 } }, y { { 221, 10, -3 }, { 23691, 10, -4 }, { 11462, 10, -4 }, { 3519, 10, -4 }, { 7507, 10, -4 }, { 10604, 10, -4 }, { -3671, 10, -4 }, { 1375, 10, -3 }, { -8613, 10, -4 }, { 7872, 10, -4 }, { 5297, 10, -4 }, { -9387, 10, -4 }, { 4138, 10, -4 }, { -3991, 10, -4 }, { -14527, 10, -4 }, { -16392, 10, -4 }, { 6203, 10, -4 }, { 6155, 10, -4 }, { 13504, 10, -4 }, { 20038, 10, -4 }, { -22077, 10, -4 }, { 8822, 10, -4 }, { -2675, 10, -4 }, { 7966, 10, -4 }, { 7916, 10, -4 }, { -17474, 10, -4 }, { 11661, 10, -4 }, { 21225, 10, -4 }, { 9411, 10, -4 }, { -28844, 10, -4 }, { -21126, 10, -4 }, { -24242, 10, -4 }, { -29928, 10, -4 }, { -12299, 10, -4 }, { 3122, 10, -4 }, { 22152, 10, -4 }, { 17622, 10, -4 }, { -16379, 10, -4 }, { -12957, 10, -4 }, { 15743, 10, -4 }, { 206, 10, -4 }, { -24787, 10, -4 }, { 5713, 10, -4 }, { 5325, 10, -4 }, { 28641, 10, -4 }, { -11407, 10, -4 }, { 868, 10, -3 }, { 8448, 10, -4 }, { -13205, 10, -4 }, { 11115, 10, -4 }, { 30752, 10, -4 }, { 10634, 10, -4 }, { -33323, 10, -4 }, { -25702, 10, -4 }, { -10677, 10, -4 }, { -26358, 10, -4 }, { -2509, 10, -3 }, { -35182, 10, -4 } }, z { { -2171, 10, -4 }, { 977, 10, -3 }, { -15329, 10, -4 }, { -262, 10, -4 }, { -317, 10, -4 }, { 6727, 10, -4 }, { 9878, 10, -4 }, { -7758, 10, -4 }, { 3785, 10, -4 }, { -12915, 10, -4 }, { 1481, 10, -4 }, { -2296, 10, -4 }, { 98, 10, -4 }, { -2995, 10, -4 }, { -425, 10, -3 }, { -262, 10, -3 }, { 14333, 10, -4 }, { -9635, 10, -4 }, { 2656, 10, -4 }, { 1527, 10, -4 }, { 8926, 10, -4 }, { 4955, 10, -4 }, { -3846, 10, -4 }, { 1607, 10, -3 }, { -7898, 10, -4 }, { -14747, 10, -4 }, { -3169, 10, -4 }, { 715, 10, -4 }, { -2065, 10, -4 }, { 8349, 10, -4 }, { 22105, 10, -4 }, { -15326, 10, -4 }, { -3778, 10, -4 }, { 13773, 10, -4 }, { 18197, 10, -4 }, { -1024, 10, -4 }, { -16265, 10, -4 }, { -375, 10, -3 }, { 11575, 10, -4 }, { -17481, 10, -4 }, { -2055, 10, -3 }, { -6342, 10, -4 }, { 23208, 10, -4 }, { -19723, 10, -4 }, { 3453, 10, -4 }, { -5917, 10, -4 }, { 26137, 10, -4 }, { -16938, 10, -4 }, { -23881, 10, -4 }, { 16391, 10, -4 }, { 2016, 10, -4 }, { -2673, 10, -4 }, { 17245, 10, -4 }, { 21566, 10, -4 }, { 25236, 10, -4 }, { 30006, 10, -4 }, { -24767, 10, -4 }, { -4228, 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 "03FFF9A000000001" }, { 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 { 1084108, 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 { 55923, 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 { "11421498 54 16988008180245451986", "12236239 1 17775288231586844921", "12838862 33 18339063960831515512", "13627175 23 17917440834425274801", "13692114 37 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Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 18, 48, 46, 37, 25, 23, 22, 9, 12, 43, 35, 52, 11, 45, 44, 17, 57, 53, 39, 49, 10, 56, 33, 26, 55, 42, 51, 13, 54, 8, 32, 27, 40, 16, 41, 36, 3, 15, 50, 47, 34, 31, 30, 19, 4, 29, 38, 21, 5, 28, 14, 2, 6, 20, 58, 24, 7 } } } } }, 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 { "47", "1 -0.56", "10 0.28", "11 0.1", "12 -0.05", "13 -0.24", "14 -0.2", "15 -0.15", "16 0.05", "17 -0.15", "18 -0.15", "19 0.65", "2 -0.57", "20 -0.18", "21 -0.14", "22 0.12", "23 -0.11", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.63", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.14", "32 -0.15", "33 -0.15", "4 -0.84", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.33", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "57 0.15", "58 0.15", "6 -0.55", "7 0.37", "8 0.37", "9 0.28" } }, { 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 { 72, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 6 donor", "5 5 12 13 14 15 rings", "6 1 4 7 8 9 10 rings", "6 11 17 18 22 24 25 rings", "6 16 21 26 30 32 33 rings", "6 5 14 20 23 28 29 rings" } } }, count { heavy-atom 33, 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 10 } } }