PC-Compounds ::= { { id { id cid 54705185 }, 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 }, element { o, o, 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, 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, 3, 3, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 29, 29, 30, 31, 31, 32 }, aid2 { 12, 37, 13, 38, 18, 47, 17, 19, 22, 49, 28, 30, 54, 15, 25, 26, 28, 52, 53, 12, 13, 15, 33, 17, 18, 14, 34, 16, 20, 35, 19, 36, 17, 22, 21, 21, 23, 27, 28, 24, 24, 29, 30, 39, 40, 41, 42, 43, 44, 45, 46, 31, 48, 32, 32, 50, 51 }, order { single, single, single, single, single, single, double, double, 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, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 15, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 17, bottom 11, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 14, bottom 11, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 16, bottom 20, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 9, top 11, bottom 19, below 36, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -5237, 10, -4 }, { 416, 10, -4 }, { -22404, 10, -4 }, { -166, 10, -3 }, { -47122, 10, -4 }, { 24252, 10, -4 }, { -56664, 10, -4 }, { 46896, 10, -4 }, { -25666, 10, -4 }, { -49615, 10, -4 }, { -11916, 10, -4 }, { -10587, 10, -4 }, { 1896, 10, -4 }, { 12455, 10, -4 }, { -2311, 10, -3 }, { 13198, 10, -4 }, { 33, 10, -4 }, { -23822, 10, -4 }, { -36199, 10, -4 }, { 26119, 10, -4 }, { -35752, 10, -4 }, { 23995, 10, -4 }, { 37139, 10, -4 }, { 36215, 10, -4 }, { -29788, 10, -4 }, { -35872, 10, -4 }, { 2834, 10, -3 }, { -48372, 10, -4 }, { 48595, 10, -4 }, { 46917, 10, -4 }, { 59062, 10, -4 }, { 58261, 10, -4 }, { -14973, 10, -4 }, { 5345, 10, -4 }, { 8778, 10, -4 }, { -20512, 10, -4 }, { -4891, 10, -4 }, { -1298, 10, -4 }, { -39112, 10, -4 }, { -22135, 10, -4 }, { -31339, 10, -4 }, { -35787, 10, -4 }, { -46099, 10, -4 }, { -33401, 10, -4 }, { 20372, 10, -4 }, { 3802, 10, -3 }, { -31201, 10, -4 }, { 49599, 10, -4 }, { 15737, 10, -4 }, { 67819, 10, -4 }, { 66511, 10, -4 }, { -42547, 10, -4 }, { -57861, 10, -4 }, { 55184, 10, -4 } }, y { { -9639, 10, -4 }, { 28632, 10, -4 }, { -28719, 10, -4 }, { -22203, 10, -4 }, { 11608, 10, -4 }, { -26531, 10, -4 }, { -16626, 10, -4 }, { -2539, 10, -3 }, { 27452, 10, -4 }, { -2246, 10, -3 }, { 7552, 10, -4 }, { -7675, 10, -4 }, { 14823, 10, -4 }, { 8575, 10, -4 }, { 13242, 10, -4 }, { -625, 10, -3 }, { -13144, 10, -4 }, { -14982, 10, -4 }, { 5931, 10, -4 }, { 15324, 10, -4 }, { -8769, 10, -4 }, { -12968, 10, -4 }, { 8393, 10, -4 }, { -5483, 10, -4 }, { 29723, 10, -4 }, { 3238, 10, -3 }, { 26465, 10, -4 }, { -16249, 10, -4 }, { 1532, 10, -3 }, { -12018, 10, -4 }, { 868, 10, -3 }, { -4995, 10, -4 }, { 8419, 10, -4 }, { 14361, 10, -4 }, { 9874, 10, -4 }, { 11605, 10, -4 }, { -19204, 10, -4 }, { 29274, 10, -4 }, { 24964, 10, -4 }, { 27188, 10, -4 }, { 40508, 10, -4 }, { 27271, 10, -4 }, { 32766, 10, -4 }, { 42837, 10, -4 }, { 31056, 10, -4 }, { 31289, 10, -4 }, { -32836, 10, -4 }, { 26053, 10, -4 }, { -304, 10, -2 }, { 14222, 10, -4 }, { -10013, 10, -4 }, { -21823, 10, -4 }, { -27945, 10, -4 }, { -27857, 10, -4 } }, z { { -14289, 10, -4 }, { 3554, 10, -4 }, { 533, 10, -4 }, { 16589, 10, -4 }, { -4969, 10, -4 }, { 682, 10, -4 }, { -9025, 10, -4 }, { -9656, 10, -4 }, { -5015, 10, -4 }, { 12175, 10, -4 }, { 164, 10, -3 }, { -1157, 10, -4 }, { 246, 10, -4 }, { 9791, 10, -4 }, { -7324, 10, -4 }, { 7444, 10, -4 }, { 8512, 10, -4 }, { -523, 10, -4 }, { -4385, 10, -4 }, { 9324, 10, -4 }, { -1452, 10, -4 }, { 3147, 10, -4 }, { 212, 10, -3 }, { -435, 10, -4 }, { 8832, 10, -4 }, { -1426, 10, -3 }, { 1655, 10, -3 }, { -3, 10, -4 }, { -2262, 10, -4 }, { -6842, 10, -4 }, { -8665, 10, -4 }, { -10877, 10, -4 }, { 1217, 10, -3 }, { -10156, 10, -4 }, { 20099, 10, -4 }, { -17862, 10, -4 }, { -16034, 10, -4 }, { 13097, 10, -4 }, { 11999, 10, -4 }, { 16196, 10, -4 }, { 10216, 10, -4 }, { -23962, 10, -4 }, { -10358, 10, -4 }, { -16506, 10, -4 }, { 22322, 10, -4 }, { 17263, 10, -4 }, { 478, 10, -4 }, { -845, 10, -4 }, { 3306, 10, -4 }, { -11912, 10, -4 }, { -15864, 10, -4 }, { 19437, 10, -4 }, { 14385, 10, -4 }, { -14101, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342BC2100000002" }, { 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 { 1211809, 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 { 81293, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" 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name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 2, 1, 3 } } } } }, 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 -0.68", "10 -0.8", "12 0.48", "13 0.28", "14 0.28", "15 0.33", "16 -0.12", "17 0.49", "18 -0.06", "19 0.49", "2 -0.68", "20 -0.17", "21 0.03", "22 0.05", "23 0.03", "24 0.03", "25 0.27", "26 0.27", "27 -0.3", "28 0.62", "29 -0.15", "3 -0.53", "30 0.08", "31 -0.15", "32 -0.15", "37 0.4", "38 0.4", "4 -0.57", "45 0.15", "46 0.15", "47 0.45", "48 0.15", "49 0.45", "5 -0.57", "50 0.15", "51 0.15", "52 0.37", "53 0.37", "54 0.45", "6 -0.53", "7 -0.57", "8 -0.53", "9 -0.81" } }, { 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 { 24, 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 { "16", "1 1 acceptor", "1 1 donor", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "1 9 cation", "6 11 12 13 14 16 17 rings", "6 11 12 15 18 19 21 rings", "6 14 16 20 22 23 24 rings", "6 23 24 29 30 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 168 } } }