PC-Compounds ::= { { id { id cid 52108967 }, 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, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 24, 29, 7, 8, 11, 9, 10, 12, 11, 13, 13, 18, 19, 11, 17, 9, 30, 31, 10, 32, 33, 34, 35, 36, 37, 15, 16, 14, 17, 22, 20, 38, 21, 39, 23, 25, 40, 41, 26, 42, 43, 24, 44, 24, 45, 27, 46, 28, 47, 48, 49, 50, 51, 52, 53, 28, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 82929, 10, -4 }, { -1078, 10, -4 }, { 27632, 10, -4 }, { -21767, 10, -4 }, { -42776, 10, -4 }, { -20117, 10, -4 }, { 5585, 10, -4 }, { 7293, 10, -4 }, { 19276, 10, -4 }, { 20954, 10, -4 }, { -14967, 10, -4 }, { 41521, 10, -4 }, { -35158, 10, -4 }, { -4172, 10, -3 }, { 47909, 10, -4 }, { 4905, 10, -3 }, { -33524, 10, -4 }, { -46444, 10, -4 }, { -46861, 10, -4 }, { 61823, 10, -4 }, { 62965, 10, -4 }, { -55726, 10, -4 }, { -3973, 10, -3 }, { 69351, 10, -4 }, { -3566, 10, -3 }, { -35452, 10, -4 }, { -61662, 10, -4 }, { -53652, 10, -4 }, { 90005, 10, -4 }, { 6695, 10, -4 }, { -268, 10, -4 }, { 8527, 10, -4 }, { 2706, 10, -4 }, { 18014, 10, -4 }, { 23963, 10, -4 }, { 19719, 10, -4 }, { 2692, 10, -3 }, { 42351, 10, -4 }, { 4437, 10, -3 }, { -47867, 10, -4 }, { -56006, 10, -4 }, { -55528, 10, -4 }, { -5, 10, 0 }, { 66748, 10, -4 }, { 68196, 10, -4 }, { -62237, 10, -4 }, { -33685, 10, -4 }, { -38024, 10, -4 }, { -34926, 10, -4 }, { -25827, 10, -4 }, { -38598, 10, -4 }, { -26715, 10, -4 }, { -32277, 10, -4 }, { -72476, 10, -4 }, { -58205, 10, -4 }, { 8757, 10, -3 }, { 88478, 10, -4 }, { 100677, 10, -4 } }, y { { -2523, 10, -4 }, { 326, 10, -3 }, { 127, 10, -3 }, { -7316, 10, -4 }, { -17851, 10, -4 }, { 16662, 10, -4 }, { -9737, 10, -4 }, { 15217, 10, -4 }, { -9301, 10, -4 }, { 12882, 10, -4 }, { 4224, 10, -4 }, { 306, 10, -4 }, { -5942, 10, -4 }, { 6311, 10, -4 }, { -6648, 10, -4 }, { 6306, 10, -4 }, { 17674, 10, -4 }, { -23067, 10, -4 }, { -24896, 10, -4 }, { -7599, 10, -4 }, { 5355, 10, -4 }, { 749, 10, -3 }, { 30119, 10, -4 }, { -1597, 10, -4 }, { -32433, 10, -4 }, { -33438, 10, -4 }, { 20049, 10, -4 }, { 31374, 10, -4 }, { 3848, 10, -4 }, { -12539, 10, -4 }, { -17592, 10, -4 }, { 17861, 10, -4 }, { 23793, 10, -4 }, { -7529, 10, -4 }, { -19136, 10, -4 }, { 11281, 10, -4 }, { 21979, 10, -4 }, { -11302, 10, -4 }, { 11661, 10, -4 }, { -149, 10, -2 }, { -28406, 10, -4 }, { -313, 10, -2 }, { -17831, 10, -4 }, { -12998, 10, -4 }, { 10219, 10, -4 }, { -1177, 10, -4 }, { 39138, 10, -4 }, { -35619, 10, -4 }, { -4146, 10, -3 }, { -2763, 10, -3 }, { -38743, 10, -4 }, { -27383, 10, -4 }, { -40948, 10, -4 }, { 21003, 10, -4 }, { 41216, 10, -4 }, { -617, 10, -4 }, { 14694, 10, -4 }, { 2112, 10, -4 } }, z { { 1629, 10, -4 }, { 596, 10, -4 }, { 941, 10, -4 }, { -53, 10, -3 }, { -1688, 10, -4 }, { 1217, 10, -4 }, { -209, 10, -4 }, { 1574, 10, -4 }, { 6634, 10, -4 }, { -4937, 10, -4 }, { 426, 10, -4 }, { 1107, 10, -4 }, { -689, 10, -4 }, { 63, 10, -4 }, { 11375, 10, -4 }, { -8987, 10, -4 }, { 1033, 10, -4 }, { -14665, 10, -4 }, { 10261, 10, -4 }, { 1155, 10, -3 }, { -8812, 10, -4 }, { -121, 10, -4 }, { 1804, 10, -4 }, { 1456, 10, -4 }, { -19767, 10, -4 }, { 15444, 10, -4 }, { 664, 10, -4 }, { 1627, 10, -4 }, { -8998, 10, -4 }, { -10756, 10, -4 }, { 4721, 10, -4 }, { 12148, 10, -4 }, { -349, 10, -3 }, { 17388, 10, -4 }, { 5347, 10, -4 }, { -1572, 10, -3 }, { -3522, 10, -4 }, { 19468, 10, -4 }, { -17203, 10, -4 }, { -21849, 10, -4 }, { -14179, 10, -4 }, { 825, 10, -3 }, { 1804, 10, -3 }, { 19592, 10, -4 }, { -16974, 10, -4 }, { -868, 10, -4 }, { 2565, 10, -4 }, { -29974, 10, -4 }, { -13647, 10, -4 }, { -19959, 10, -4 }, { 24492, 10, -4 }, { 18059, 10, -4 }, { 8173, 10, -4 }, { 525, 10, -4 }, { 2244, 10, -4 }, { -18699, 10, -4 }, { -8917, 10, -4 }, { -7272, 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 "031B1EA700000001" }, { 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 { 1290827, 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 { 35554, 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 { "10 15 18187933837184069169", "10050765 1 18264773335982334672", "10299344 5 18114183013020232024", "10319926 262 18340757208833256256", "10411042 1 18123468543742318023", "11135926 11 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18200313355329895190", "531348 171 18343864407440495511", "5372103 7 13684644230124499451", "559249 180 18410007737306783223", "5758199 1 17821731620509340152", "58083652 198 15410605983321425146", "58260988 114 17168442557729126115", "59755656 520 17385725790240718019", "6691757 9 18272375244446064297", "9831232 110 18060148601196110878" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56603, 10, -2 }, { 2173, 10, -2 }, { 327, 10, -2 }, { 116, 10, -2 }, { 4364, 10, -2 }, { 98, 10, -2 }, { 19, 10, -2 }, { -213, 10, -2 }, { 165, 10, -2 }, { -928, 10, -2 }, { 4, 10, -2 }, { -2, 10, -1 }, { 105, 10, -2 }, { -136, 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 { 1214891, 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 { 3121, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 74, 22, 17, 148, 112, 35, 106, 24, 114, 71, 154, 38, 146, 142, 56, 53, 149, 61, 41, 31, 49, 134, 94, 100, 109, 113, 85, 124, 129, 6, 39, 21, 5, 115, 10, 73, 87, 151, 16, 9, 75, 143, 4, 2, 126, 131, 43, 66, 54, 3, 81, 64, 45, 84, 144, 103, 119, 23, 111, 153, 122, 135, 47, 139, 26, 138, 7, 32, 128, 52, 88, 116, 69, 34, 89, 132, 97, 92, 44, 60, 118, 93, 86, 121, 12, 117, 55, 95, 137, 107, 104, 152, 14, 82, 150, 145, 29, 40, 37, 51, 91, 108, 30, 36, 127, 140, 105, 123, 28, 46, 42, 19, 147, 83, 130, 120, 13, 65, 48, 20, 62, 110, 59, 33, 76, 8, 11, 67, 80, 96, 98, 58, 63, 77, 18, 72, 78, 25, 133, 125, 102, 27, 99, 57, 68, 70, 15, 136, 50, 101, 155, 90, 79, 141 } } } } }, 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 { "34", "1 -0.36", "10 0.37", "11 0.72", "12 0.1", "13 0.41", "15 -0.15", "16 -0.15", "17 0.31", "18 0.37", "19 0.37", "2 -0.84", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.84", "38 0.15", "39 0.15", "4 -0.62", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.84", "54 0.15", "55 0.15", "6 -0.62", "7 0.37", "8 0.37", "9 0.37" } }, { 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 { "7", "1 1 acceptor", "1 3 cation", "4 2 4 6 11 cation", "6 12 15 16 20 21 24 rings", "6 14 17 22 23 27 28 rings", "6 2 3 7 8 9 10 rings", "6 4 6 11 13 14 17 rings" } } }, count { heavy-atom 29, 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 1 } } }