PC-Compounds ::= { { id { id cid 11664206 }, 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, 71, 72, 73, 74, 75, 76, 77, 78 }, element { f, f, f, o, o, o, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 23, 24, 24, 25, 25, 25, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 39, 39, 40 }, aid2 { 41, 41, 41, 16, 19, 24, 22, 26, 15, 17, 48, 16, 18, 20, 22, 23, 60, 26, 30, 70, 13, 14, 15, 42, 14, 43, 44, 45, 46, 16, 47, 19, 49, 50, 21, 22, 51, 52, 53, 54, 55, 56, 57, 58, 59, 25, 26, 61, 27, 32, 31, 62, 63, 28, 33, 29, 64, 65, 30, 66, 67, 68, 69, 35, 36, 34, 71, 37, 72, 37, 73, 38, 74, 39, 75, 76, 40, 77, 40, 78, 41 }, order { single, single, single, double, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 15, above 8, top 12, bottom 16, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 9, top 22, bottom 21, below 51, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 10, top 26, bottom 25, below 61, parity counterclockwise, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { -76959, 10, -4 }, { -84441, 10, -4 }, { -82219, 10, -4 }, { 31233, 10, -4 }, { 36939, 10, -4 }, { -11924, 10, -4 }, { -4517, 10, -4 }, { 37226, 10, -4 }, { 22209, 10, -4 }, { -1538, 10, -4 }, { -6071, 10, -4 }, { 55457, 10, -4 }, { 64318, 10, -4 }, { 68122, 10, -4 }, { 42403, 10, -4 }, { 31521, 10, -4 }, { 45785, 10, -4 }, { 12158, 10, -4 }, { 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}, { 9127, 10, -4 }, { 18282, 10, -4 }, { -43141, 10, -4 }, { -32278, 10, -4 }, { 6631, 10, -4 }, { -66081, 10, -4 }, { -55257, 10, -4 } }, y { { 14753, 10, -4 }, { -5153, 10, -4 }, { 9278, 10, -4 }, { -24329, 10, -4 }, { 24995, 10, -4 }, { -40539, 10, -4 }, { 8603, 10, -4 }, { -3764, 10, -4 }, { -32448, 10, -4 }, { -20293, 10, -4 }, { 6639, 10, -4 }, { -17876, 10, -4 }, { -2968, 10, -3 }, { -16367, 10, -4 }, { -17436, 10, -4 }, { -25032, 10, -4 }, { 4964, 10, -4 }, { -40541, 10, -4 }, { 18404, 10, -4 }, { -32592, 10, -4 }, { -55008, 10, -4 }, { -34043, 10, -4 }, { -11864, 10, -4 }, { 36143, 10, -4 }, { -13609, 10, -4 }, { 2304, 10, -4 }, { 39385, 10, -4 }, { 30624, 10, -4 }, { 17439, 10, -4 }, { 1923, 10, -3 }, { -8867, 10, -4 }, { 4444, 10, -3 }, { 50915, 10, -4 }, { 55832, 10, -4 }, { -17773, 10, -4 }, { 4351, 10, -4 }, { 59074, 10, -4 }, { -13375, 10, -4 }, { 8749, 10, -4 }, { -114, 10, -4 }, { 4582, 10, -4 }, { -13342, 10, -4 }, { -37483, 10, -4 }, { -33226, 10, -4 }, { -10977, 10, -4 }, { -15395, 10, -4 }, { -2194, 10, -3 }, { 395, 10, -4 }, { 301, 10, -4 }, { 6885, 10, -4 }, { -40886, 10, -4 }, { 24467, 10, -4 }, { 16797, 10, -4 }, { -22941, 10, -4 }, { -34637, 10, -4 }, { -40393, 10, -4 }, { -5573, 10, -3 }, { -59461, 10, -4 }, { -61097, 10, -4 }, { -15819, 10, -4 }, { -14512, 10, -4 }, { -24175, 10, -4 }, { -8517, 10, -4 }, { 28471, 10, -4 }, { 3609, 10, -3 }, { 12058, 10, -4 }, { 10986, 10, -4 }, { 22592, 10, -4 }, { 26551, 10, -4 }, { 715, 10, -4 }, { 4237, 10, -3 }, { 5357, 10, -3 }, { 62214, 10, -4 }, { -28114, 10, -4 }, { 11343, 10, -4 }, { 67947, 10, -4 }, { -20426, 10, -4 }, { 19097, 10, -4 } }, z { { 9169, 10, -4 }, { 4905, 10, -4 }, { -11207, 10, -4 }, { 16308, 10, -4 }, { -3133, 10, -4 }, { 6088, 10, -4 }, { -6538, 10, -4 }, { -5146, 10, -4 }, { -3483, 10, -4 }, { 2008, 10, -4 }, { 16527, 10, -4 }, { 3808, 10, -4 }, { 193, 10, -3 }, { -3855, 10, -4 }, { -3757, 10, -4 }, { 3965, 10, -4 }, { -13213, 10, -4 }, { 3717, 10, -4 }, { -15685, 10, -4 }, { -18124, 10, -4 }, { -1185, 10, -4 }, { 3617, 10, -4 }, { 2698, 10, -4 }, { -3289, 10, -4 }, { -9589, 10, -4 }, { 3468, 10, -4 }, { 8759, 10, -4 }, { 21063, 10, -4 }, { 19834, 10, -4 }, { 19587, 10, -4 }, { -706, 10, -3 }, { -14471, 10, -4 }, { 9276, 10, -4 }, { -13775, 10, -4 }, { -2142, 10, -4 }, { -9682, 10, -4 }, { -1924, 10, -4 }, { 197, 10, -4 }, { -7345, 10, -4 }, { -2407, 10, -4 }, { 86, 10, -4 }, { 1364, 10, -3 }, { -4943, 10, -4 }, { 1051, 10, -3 }, { 841, 10, -4 }, { -14636, 10, -4 }, { -1362, 10, -3 }, { 4078, 10, -4 }, { -22887, 10, -4 }, { -7977, 10, -4 }, { 14311, 10, -4 }, { -22055, 10, -4 }, { -20735, 10, -4 }, { -2227, 10, -3 }, { -21537, 10, -4 }, { -21744, 10, -4 }, { -11313, 10, -4 }, { -1241, 10, -4 }, { 5315, 10, -4 }, { 179, 10, -4 }, { 11875, 10, -4 }, { -12551, 10, -4 }, { -18404, 10, -4 }, { 22896, 10, -4 }, { 29927, 10, -4 }, { 10842, 10, -4 }, { 28309, 10, -4 }, { 29342, 10, -4 }, { 12046, 10, -4 }, { 24279, 10, -4 }, { -23843, 10, -4 }, { 18436, 10, -4 }, { -22495, 10, -4 }, { -58, 10, -4 }, { -13566, 10, -4 }, { -1397, 10, -4 }, { 4052, 10, -4 }, { -9411, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00B1FB4E00000001" }, { 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 { 1037666, 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 { 50747, 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 { "10439779 11 18194954365715383720", "10673678 19 18337398239755340399", "10675989 125 18271243940415926393", "10816530 23 17686903125799509909", "11049842 53 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label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1631996, 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 { 4395, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 65, 45, 37, 80, 87, 35, 17, 74, 6, 89, 22, 67, 86, 79, 43, 7, 27, 39, 44, 72, 84, 41, 58, 19, 69, 51, 68, 66, 34, 13, 76, 40, 20, 21, 83, 54, 61, 52, 82, 78, 53, 56, 70, 62, 15, 29, 85, 59, 30, 48, 46, 64, 31, 81, 49, 8, 2, 47, 11, 77, 12, 42, 73, 4, 63, 71, 25, 16, 60, 55, 5, 23, 14, 36, 26, 24, 75, 28, 10, 33, 50, 9, 38, 18, 32, 57, 88 } } } } }, 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 { "55", "1 -0.34", "10 -0.73", "11 -0.73", "12 -0.19", "13 -0.2", "14 -0.2", "15 0.43", "16 0.57", "17 0.27", "18 0.36", "19 0.28", "2 -0.34", "20 0.3", "22 0.57", "23 0.36", "24 0.08", "25 0.14", "26 0.57", "27 -0.14", "28 0.14", "3 -0.34", "30 0.3", "31 -0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 -0.14", "41 1.16", "42 0.1", "43 0.1", "44 0.1", "45 0.1", "46 0.1", "48 0.36", "5 -0.36", "6 -0.57", "60 0.37", "7 -0.57", "70 0.37", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "8 -0.9", "9 -0.66" } }, { 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 { "10", "1 10 donor", "1 11 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 8 donor", "6 24 27 32 33 34 37 rings", "6 31 35 36 38 39 40 rings" } } }, count { heavy-atom 41, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }