PC-Compounds ::= { { id { id cid 60186811 }, 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 }, element { o, o, 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, 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, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 32, 32, 32 }, aid2 { 17, 20, 60, 28, 29, 21, 31, 32, 10, 11, 17, 13, 15, 21, 14, 18, 23, 10, 11, 12, 13, 33, 34, 35, 36, 14, 16, 37, 38, 15, 20, 39, 18, 22, 19, 26, 24, 25, 40, 41, 42, 30, 27, 43, 44, 45, 46, 28, 47, 48, 29, 49, 50, 31, 51, 31, 52, 53, 54, 55, 56, 57, 58, 59, 61, 62, 63 }, order { 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, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 7, top 14, bottom 20, below 39, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 3772, 10, -3 }, { -50741, 10, -4 }, { 61851, 10, -4 }, { -17076, 10, -4 }, { -4897, 10, -4 }, { 17565, 10, -4 }, { -23179, 10, -4 }, { -28093, 10, -4 }, { -3129, 10, -4 }, { 7809, 10, -4 }, { 8008, 10, -4 }, { -10711, 10, -4 }, { -13023, 10, -4 }, { -23847, 10, -4 }, { -32171, 10, -4 }, { -6525, 10, -4 }, { 31176, 10, -4 }, { -17744, 10, -4 }, { 3778, 10, -3 }, { -43438, 10, -4 }, { -2418, 10, -3 }, { 5489, 10, -4 }, { -41254, 10, -4 }, { 38153, 10, -4 }, { 51755, 10, -4 }, { -17517, 10, -4 }, { 5839, 10, -4 }, { 49277, 10, -4 }, { 62069, 10, -4 }, { -34606, 10, -4 }, { -5509, 10, -4 }, { -16851, 10, -4 }, { 836, 10, -3 }, { 8471, 10, -4 }, { 8668, 10, -4 }, { 854, 10, -3 }, { -18198, 10, -4 }, { -7822, 10, -4 }, { -36542, 10, -4 }, { 3189, 10, -3 }, { -39585, 10, -4 }, { -50344, 10, -4 }, { 14517, 10, -4 }, { -40296, 10, -4 }, { -46083, 10, -4 }, { -47148, 10, -4 }, { 40059, 10, -4 }, { 28564, 10, -4 }, { 5174, 10, -3 }, { 54817, 10, -4 }, { -26607, 10, -4 }, { 15135, 10, -4 }, { 50048, 10, -4 }, { 47274, 10, -4 }, { 60719, 10, -4 }, { 72083, 10, -4 }, { -44632, 10, -4 }, { -32212, 10, -4 }, { -34522, 10, -4 }, { -57829, 10, -4 }, { -14566, 10, -4 }, { -20002, 10, -4 }, { -24822, 10, -4 } }, y { { 8653, 10, -4 }, { 24885, 10, -4 }, { -2206, 10, -4 }, { 45588, 10, -4 }, { -55715, 10, -4 }, { 12666, 10, -4 }, { 24142, 10, -4 }, { -12711, 10, -4 }, { 12431, 10, -4 }, { 11355, 10, -4 }, { 15842, 10, -4 }, { -756, 10, -4 }, { 23859, 10, -4 }, { 17, 10, -4 }, { 12295, 10, -4 }, { -14276, 10, -4 }, { 11359, 10, -4 }, { -21617, 10, -4 }, { 13439, 10, -4 }, { 12961, 10, -4 }, { 35584, 10, -4 }, { -21255, 10, -4 }, { -16401, 10, -4 }, { 294, 10, -4 }, { 19393, 10, -4 }, { -35525, 10, -4 }, { -35162, 10, -4 }, { -893, 10, -3 }, { 8931, 10, -4 }, { 3536, 10, -3 }, { -42175, 10, -4 }, { -62327, 10, -4 }, { 19669, 10, -4 }, { 1948, 10, -4 }, { 9337, 10, -4 }, { 26308, 10, -4 }, { 22249, 10, -4 }, { 33469, 10, -4 }, { 12319, 10, -4 }, { 2074, 10, -3 }, { 13054, 10, -4 }, { 4532, 10, -4 }, { -16058, 10, -4 }, { -24414, 10, -4 }, { -7925, 10, -4 }, { -19774, 10, -4 }, { 269, 10, -3 }, { -4979, 10, -4 }, { 27662, 10, -4 }, { 23548, 10, -4 }, { -40506, 10, -4 }, { -40471, 10, -4 }, { -17594, 10, -4 }, { -12727, 10, -4 }, { 5416, 10, -4 }, { 13336, 10, -4 }, { 33883, 10, -4 }, { 27603, 10, -4 }, { 4499, 10, -3 }, { 25152, 10, -4 }, { -73018, 10, -4 }, { -59156, 10, -4 }, { -6122, 10, -3 } }, z { { 17689, 10, -4 }, { 6444, 10, -4 }, { -8797, 10, -4 }, { -7238, 10, -4 }, { -121, 10, -3 }, { 7446, 10, -4 }, { -551, 10, -4 }, { -2717, 10, -4 }, { 7235, 10, -4 }, { 18093, 10, -4 }, { -2979, 10, -4 }, { 3853, 10, -4 }, { 10184, 10, -4 }, { -106, 10, -4 }, { -1716, 10, -4 }, { 3378, 10, -4 }, { 7632, 10, -4 }, { -706, 10, -4 }, { -5685, 10, -4 }, { 8583, 10, -4 }, { -8544, 10, -4 }, { 5791, 10, -4 }, { -7509, 10, -4 }, { -13476, 10, -4 }, { -3995, 10, -4 }, { -231, 10, -3 }, { 4218, 10, -4 }, { -8617, 10, -4 }, { 105, 10, -4 }, { -19443, 10, -4 }, { 249, 10, -4 }, { -5298, 10, -4 }, { 25201, 10, -4 }, { 23607, 10, -4 }, { -11743, 10, -4 }, { -6137, 10, -4 }, { 19712, 10, -4 }, { 10913, 10, -4 }, { -11729, 10, -4 }, { -11367, 10, -4 }, { 18836, 10, -4 }, { 7682, 10, -4 }, { 8837, 10, -4 }, { -14879, 10, -4 }, { -12392, 10, -4 }, { 1051, 10, -4 }, { -24017, 10, -4 }, { -1304, 10, -3 }, { 32, 10, -2 }, { -13685, 10, -4 }, { -5423, 10, -4 }, { 6123, 10, -4 }, { -15265, 10, -4 }, { 1468, 10, -4 }, { 1038, 10, -3 }, { -416, 10, -4 }, { -15441, 10, -4 }, { -26767, 10, -4 }, { -24656, 10, -4 }, { 13093, 10, -4 }, { -5932, 10, -4 }, { -15298, 10, -4 }, { 2133, 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 "039660BB00000001" }, { 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 { 887781, 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 { 61084, 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 { "10165383 225 18341337687092141769", "10190108 129 18411426146504950995", "10411042 1 17618786198826455362", "10693767 8 17700394052448328935", "107951 10 18342179951035850367", "10940486 97 18261403290747753132", "1100329 8 17834109024719639707", "11014199 57 17762338415272774979", "11285246 1 17765960142593649143", "11488393 25 17759532070888503537", "11578080 2 17534620418034540525", "12788726 201 18188483700540788736", "13140716 1 18270111315275496283", "13540713 4 17537730893865655469", "13617811 41 18262509407565328725", "13757389 114 18265629842739405477", "138480 1 17257656616762108242", "14028597 1 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double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3363, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 6, 14, 3, 18, 15, 5, 11, 17, 12, 13, 4, 16, 9, 8, 10, 2 } } } } }, 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 -0.57", "10 0.22", "11 0.22", "12 -0.16", "13 0.3", "14 -0.33", "15 0.48", "17 0.57", "18 -0.15", "19 0.06", "2 -0.68", "20 0.28", "21 0.57", "22 -0.15", "23 0.26", "26 -0.15", "27 -0.15", "28 0.28", "29 0.28", "3 -0.56", "30 0.06", "31 0.08", "32 0.28", "4 -0.57", "43 0.15", "5 -0.36", "51 0.15", "52 0.15", "6 -0.51", "60 0.4", "7 -0.66", "8 0.05", "9 0.16" } }, { 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 { 74, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 cation", "4 6 9 10 11 rings", "5 8 12 14 16 18 rings", "6 16 18 22 26 27 31 rings", "6 3 19 24 25 28 29 rings", "6 7 9 12 13 14 15 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }