PC-Compounds ::= { { id { id cid 46374092 }, 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, 63, 64, 65, 66, 67, 68, 69, 70 }, element { s, f, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 20, 25, 33, 16, 24, 8, 9, 14, 15, 16, 55, 18, 21, 24, 10, 39, 40, 11, 41, 42, 12, 43, 44, 13, 45, 46, 13, 47, 48, 49, 50, 15, 51, 52, 53, 54, 17, 19, 22, 19, 20, 56, 23, 26, 57, 58, 23, 59, 60, 25, 27, 28, 29, 30, 61, 31, 62, 32, 63, 34, 35, 33, 64, 33, 65, 36, 66, 37, 67, 38, 68, 38, 69, 70 }, order { single, single, single, double, 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, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 25, ltop 1, lbottom 24, right 27, rtop 30, rbottom 61, parity same, type planar } }, 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, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 35007, 10, -4 }, { -2524, 10, -3 }, { -21604, 10, -4 }, { 23666, 10, -4 }, { -50637, 10, -4 }, { -26425, 10, -4 }, { 10226, 10, -4 }, { -55852, 10, -4 }, { -57644, 10, -4 }, { -59347, 10, -4 }, { -50916, 10, -4 }, { -49692, 10, -4 }, { -53171, 10, -4 }, { -50397, 10, -4 }, { -39265, 10, -4 }, { -18529, 10, -4 }, { -5404, 10, -4 }, { 8649, 10, -4 }, { -369, 10, -3 }, { 19216, 10, -4 }, { -1818, 10, -4 }, { 5161, 10, -4 }, { 17401, 10, -4 }, { 2256, 10, -3 }, { 34973, 10, -4 }, { -8063, 10, -4 }, { 46135, 10, -4 }, { -4227, 10, -4 }, { -17699, 10, -4 }, { 59227, 10, -4 }, { -10029, 10, -4 }, { -23501, 10, -4 }, { -19667, 10, -4 }, { 62411, 10, -4 }, { 68452, 10, -4 }, { 74823, 10, -4 }, { 80864, 10, -4 }, { 84049, 10, -4 }, { -64836, 10, -4 }, { -48282, 10, -4 }, { -57185, 10, -4 }, { -68336, 10, -4 }, { -59443, 10, -4 }, { -69573, 10, -4 }, { -54613, 10, -4 }, { -40122, 10, -4 }, { -50391, 10, -4 }, { -39336, 10, -4 }, { -63629, 10, -4 }, { -47123, 10, -4 }, { -48375, 10, -4 }, { -60086, 10, -4 }, { -39234, 10, -4 }, { -40578, 10, -4 }, { -23032, 10, -4 }, { -12187, 10, -4 }, { -9004, 10, -4 }, { 1045, 10, -4 }, { 4098, 10, -4 }, { 25532, 10, -4 }, { 46049, 10, -4 }, { 3223, 10, -4 }, { -21119, 10, -4 }, { -7055, 10, -4 }, { -31056, 10, -4 }, { 55325, 10, -4 }, { 66119, 10, -4 }, { 77303, 10, -4 }, { 88049, 10, -4 }, { 93713, 10, -4 } }, y { { -2923, 10, -4 }, { 48947, 10, -4 }, { -37985, 10, -4 }, { 22574, 10, -4 }, { -1399, 10, -3 }, { -29362, 10, -4 }, { 6321, 10, -4 }, { -353, 10, -3 }, { -1508, 10, -3 }, { 9962, 10, -4 }, { -6298, 10, -4 }, { 14598, 10, -4 }, { 8727, 10, -4 }, { -26818, 10, -4 }, { -35642, 10, -4 }, { -31078, 10, -4 }, { -24119, 10, -4 }, { -5663, 10, -4 }, { -12475, 10, -4 }, { -10876, 10, -4 }, { 12553, 10, -4 }, { -2919, 10, -3 }, { -22573, 10, -4 }, { 12232, 10, -4 }, { 5469, 10, -4 }, { 22258, 10, -4 }, { 687, 10, -3 }, { 35669, 10, -4 }, { 17864, 10, -4 }, { 923, 10, -4 }, { 44685, 10, -4 }, { 26879, 10, -4 }, { 40289, 10, -4 }, { -11804, 10, -4 }, { 8011, 10, -4 }, { -17443, 10, -4 }, { 2373, 10, -4 }, { -10354, 10, -4 }, { -7073, 10, -4 }, { -1668, 10, -4 }, { -25341, 10, -4 }, { -12796, 10, -4 }, { 1746, 10, -3 }, { 9668, 10, -4 }, { -9353, 10, -4 }, { -8326, 10, -4 }, { 25517, 10, -4 }, { 12262, 10, -4 }, { 11026, 10, -4 }, { 13805, 10, -4 }, { -25255, 10, -4 }, { -31936, 10, -4 }, { -45198, 10, -4 }, { -37898, 10, -4 }, { -24093, 10, -4 }, { -8883, 10, -4 }, { 539, 10, -3 }, { 1817, 10, -3 }, { -38235, 10, -4 }, { -26648, 10, -4 }, { 1247, 10, -3 }, { 3928, 10, -3 }, { 7592, 10, -4 }, { 55129, 10, -4 }, { 23473, 10, -4 }, { -1745, 10, -3 }, { 17944, 10, -4 }, { -27352, 10, -4 }, { 7891, 10, -4 }, { -14744, 10, -4 } }, z { { -11061, 10, -4 }, { -24954, 10, -4 }, { -19912, 10, -4 }, { 15173, 10, -4 }, { 4203, 10, -4 }, { 1077, 10, -4 }, { 5507, 10, -4 }, { -4661, 10, -4 }, { 17007, 10, -4 }, { 1691, 10, -4 }, { 27596, 10, -4 }, { 12549, 10, -4 }, { 26205, 10, -4 }, { -2851, 10, -4 }, { 2604, 10, -4 }, { -10233, 10, -4 }, { -1016, 10, -3 }, { -2273, 10, -4 }, { -2633, 10, -4 }, { -9871, 10, -4 }, { 11063, 10, -4 }, { -17573, 10, -4 }, { -17466, 10, -4 }, { 8517, 10, -4 }, { 3837, 10, -4 }, { 1459, 10, -4 }, { 11118, 10, -4 }, { 1613, 10, -4 }, { -7617, 10, -4 }, { 8001, 10, -4 }, { -7309, 10, -4 }, { -16539, 10, -4 }, { -16386, 10, -4 }, { 1274, 10, -3 }, { 308, 10, -4 }, { 9786, 10, -4 }, { -2646, 10, -4 }, { 2093, 10, -4 }, { -9901, 10, -4 }, { -12394, 10, -4 }, { 20863, 10, -4 }, { 16082, 10, -4 }, { -6324, 10, -4 }, { 5659, 10, -4 }, { 37468, 10, -4 }, { 27688, 10, -4 }, { 13333, 10, -4 }, { 9927, 10, -4 }, { 28605, 10, -4 }, { 33822, 10, -4 }, { -13538, 10, -4 }, { -2254, 10, -4 }, { -2762, 10, -4 }, { 13232, 10, -4 }, { 9046, 10, -4 }, { 2969, 10, -4 }, { 15122, 10, -4 }, { 20069, 10, -4 }, { -23496, 10, -4 }, { -23444, 10, -4 }, { 20447, 10, -4 }, { 8644, 10, -4 }, { -7866, 10, -4 }, { -7187, 10, -4 }, { -23559, 10, -4 }, { 18751, 10, -4 }, { -345, 10, -3 }, { 13474, 10, -4 }, { -8636, 10, -4 }, { -208, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C39CCC0000000E" }, { 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 { 1096294, 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 { 4569, 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 { "10290309 65 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"OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75192, 10, -2 }, { 1834, 10, -2 }, { 528, 10, -2 }, { 203, 10, -2 }, { 2852, 10, -2 }, { 289, 10, -2 }, { 27, 10, -2 }, { -618, 10, -2 }, { 928, 10, -2 }, { -693, 10, -2 }, { -36, 10, -1 }, { -235, 10, -2 }, { 36, 10, -2 }, { 102, 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 { 1607073, 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 { 4185, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 14, 43, 105, 49, 40, 3, 50, 125, 57, 106, 101, 22, 120, 13, 110, 12, 135, 96, 33, 111, 68, 146, 34, 97, 119, 71, 18, 61, 89, 29, 59, 144, 79, 100, 121, 56, 114, 58, 7, 6, 66, 132, 19, 131, 104, 147, 47, 126, 64, 53, 124, 75, 9, 32, 73, 98, 15, 142, 39, 102, 60, 11, 134, 45, 5, 129, 27, 17, 109, 118, 115, 72, 78, 44, 112, 77, 122, 136, 87, 36, 145, 103, 107, 35, 25, 65, 23, 143, 81, 99, 108, 128, 2, 67, 140, 31, 21, 62, 8, 26, 51, 137, 30, 130, 4, 139, 76, 82, 95, 16, 84, 141, 41, 123, 83, 48, 86, 42, 28, 70, 38, 54, 133, 37, 55, 138, 94, 116, 1, 88, 52, 24, 91, 90, 20, 92, 117, 85, 46, 93, 69, 80, 127, 63, 74, 113, 10 } } } } }, 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 { "48", "1 -0.2", "14 0.27", "15 0.3", "16 0.54", "17 0.09", "18 0.12", "19 -0.15", "2 -0.19", "20 0.1", "21 0.44", "22 -0.15", "23 -0.15", "24 0.62", "25 0.12", "26 -0.14", "27 -0.18", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.03", "31 -0.15", "32 -0.15", "33 0.19", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "4 -0.57", "5 -0.81", "55 0.37", "56 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.48", "70 0.15", "8 0.27", "9 0.27" } }, { 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "6 1 7 18 20 24 25 rings", "6 17 18 19 20 22 23 rings", "6 26 28 29 31 32 33 rings", "6 30 34 35 36 37 38 rings", "7 5 8 9 10 11 12 13 rings" } } }, count { heavy-atom 38, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }