PC-Compounds ::= { { id { id cid 60194072 }, 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 }, element { s, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 19, 19, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 32, 32, 33, 34, 34, 34 }, aid2 { 29, 32, 20, 25, 61, 31, 34, 12, 14, 22, 15, 16, 20, 17, 21, 47, 29, 33, 10, 11, 12, 13, 15, 35, 36, 16, 37, 38, 39, 40, 17, 18, 17, 25, 41, 42, 43, 44, 45, 21, 27, 20, 23, 24, 46, 28, 29, 48, 49, 26, 50, 51, 26, 52, 53, 54, 55, 56, 57, 30, 58, 31, 59, 31, 60, 33, 62, 63, 64, 65, 66 }, order { single, single, double, single, single, single, single, single, single, single, 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, 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, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 17, bottom 25, below 41, 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, 64, 65, 66 }, conformers { { x { { -3815, 10, -3 }, { 52705, 10, -4 }, { -43951, 10, -4 }, { -3906, 10, -4 }, { -1849, 10, -3 }, { 31618, 10, -4 }, { -24253, 10, -4 }, { -39401, 10, -4 }, { 4056, 10, -4 }, { 14326, 10, -4 }, { 12036, 10, -4 }, { -4892, 10, -4 }, { -5003, 10, -4 }, { -26734, 10, -4 }, { 24777, 10, -4 }, { 22856, 10, -4 }, { -18773, 10, -4 }, { -2052, 10, -4 }, { 52108, 10, -4 }, { 4564, 10, -3 }, { -14288, 10, -4 }, { -18597, 10, -4 }, { 50379, 10, -4 }, { 67318, 10, -4 }, { -32379, 10, -4 }, { 64639, 10, -4 }, { 9771, 10, -4 }, { -15246, 10, -4 }, { -31945, 10, -4 }, { 8963, 10, -4 }, { -3377, 10, -4 }, { -52004, 10, -4 }, { -509, 10, -2 }, { -16849, 10, -4 }, { 19657, 10, -4 }, { 9167, 10, -4 }, { 5398, 10, -4 }, { 17037, 10, -4 }, { -6261, 10, -4 }, { 411, 10, -4 }, { -35317, 10, -4 }, { 31947, 10, -4 }, { 20194, 10, -4 }, { 18371, 10, -4 }, { 2833, 10, -3 }, { 49503, 10, -4 }, { -34155, 10, -4 }, { -16126, 10, -4 }, { -11101, 10, -4 }, { 49409, 10, -4 }, { 42644, 10, -4 }, { 7356, 10, -3 }, { 71382, 10, -4 }, { -35473, 10, -4 }, { -25228, 10, -4 }, { 64962, 10, -4 }, { 70769, 10, -4 }, { 1954, 10, -3 }, { -25143, 10, -4 }, { 18131, 10, -4 }, { -47459, 10, -4 }, { -60028, 10, -4 }, { -58264, 10, -4 }, { -15396, 10, -4 }, { -22713, 10, -4 }, { -22138, 10, -4 } }, y { { 41779, 10, -4 }, { 12185, 10, -4 }, { -302, 10, -3 }, { -61592, 10, -4 }, { 17896, 10, -4 }, { 14919, 10, -4 }, { -18706, 10, -4 }, { 2433, 10, -3 }, { 4339, 10, -4 }, { 1058, 10, -4 }, { 7915, 10, -4 }, { 1646, 10, -3 }, { -7616, 10, -4 }, { 5701, 10, -4 }, { 12048, 10, -4 }, { 18518, 10, -4 }, { -6557, 10, -4 }, { -21181, 10, -4 }, { 17874, 10, -4 }, { 1473, 10, -3 }, { -27836, 10, -4 }, { 22757, 10, -4 }, { 7479, 10, -4 }, { 15626, 10, -4 }, { 5078, 10, -4 }, { 11194, 10, -4 }, { -28539, 10, -4 }, { -4137, 10, -3 }, { 28613, 10, -4 }, { -42078, 10, -4 }, { -48387, 10, -4 }, { 41907, 10, -4 }, { 31962, 10, -4 }, { -67484, 10, -4 }, { -8227, 10, -4 }, { -769, 10, -4 }, { 11174, 10, -4 }, { -1089, 10, -4 }, { 15501, 10, -4 }, { 25981, 10, -4 }, { 5929, 10, -4 }, { 8953, 10, -4 }, { 21366, 10, -4 }, { 28201, 10, -4 }, { 20117, 10, -4 }, { 28061, 10, -4 }, { -20713, 10, -4 }, { 14819, 10, -4 }, { 30668, 10, -4 }, { -2867, 10, -4 }, { 9412, 10, -4 }, { 24532, 10, -4 }, { 7628, 10, -4 }, { 15027, 10, -4 }, { 973, 10, -4 }, { 19404, 10, -4 }, { 2928, 10, -4 }, { -23862, 10, -4 }, { -4569, 10, -3 }, { -4765, 10, -3 }, { -3264, 10, -4 }, { 49, 10, -1 }, { 2984, 10, -3 }, { -77993, 10, -4 }, { -62904, 10, -4 }, { -67377, 10, -4 } }, z { { -157, 10, -3 }, { 17354, 10, -4 }, { 22556, 10, -4 }, { -9016, 10, -4 }, { 687, 10, -3 }, { 8091, 10, -4 }, { 2509, 10, -4 }, { -20602, 10, -4 }, { 7588, 10, -4 }, { 18829, 10, -4 }, { -5278, 10, -4 }, { 12523, 10, -4 }, { 4966, 10, -4 }, { 8515, 10, -4 }, { 20694, 10, -4 }, { -3084, 10, -4 }, { 5439, 10, -4 }, { 1346, 10, -4 }, { -61, 10, -2 }, { 7483, 10, -4 }, { -31, 10, -4 }, { -6886, 10, -4 }, { -17369, 10, -4 }, { -7404, 10, -4 }, { 22757, 10, -4 }, { -21939, 10, -4 }, { -1011, 10, -4 }, { -3487, 10, -4 }, { -1066, 10, -3 }, { -4477, 10, -4 }, { -5674, 10, -4 }, { -11677, 10, -4 }, { -21169, 10, -4 }, { -10088, 10, -4 }, { 16488, 10, -4 }, { 28342, 10, -4 }, { -13333, 10, -4 }, { -9079, 10, -4 }, { 23388, 10, -4 }, { 11424, 10, -4 }, { 1667, 10, -4 }, { 28366, 10, -4 }, { 24182, 10, -4 }, { -614, 10, -4 }, { -12349, 10, -4 }, { -9374, 10, -4 }, { 218, 10, -3 }, { -1403, 10, -3 }, { -8233, 10, -4 }, { -13867, 10, -4 }, { -24838, 10, -4 }, { -6296, 10, -4 }, { -1104, 10, -4 }, { 26153, 10, -4 }, { 29974, 10, -4 }, { -29194, 10, -4 }, { -25611, 10, -4 }, { -217, 10, -4 }, { -431, 10, -3 }, { -6245, 10, -4 }, { 31622, 10, -4 }, { -10243, 10, -4 }, { -288, 10, -2 }, { -12801, 10, -4 }, { -18126, 10, -4 }, { -496, 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 "03967D1800000002" }, { 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 { 892559, 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 { 71221, 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 18199209367813648745", "10290309 65 18339658749889380510", "105312 117 18408321077579679908", "10721379 63 17766841624074329300", "11578080 2 18192727652563607649", "11763715 3 17612323248018629140", "12597179 24 18188489052191579281", "12788726 201 18044080470192868482", "13383661 66 17199930469840145423", "13540713 4 17826534179830610801", "13690498 29 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64 18335154098121415540", "5080951 261 17917138524619999414", "508706 21 18200319956473200262", "550186 7 17895491283425605177", "59755656 520 18131083627150867145", "6898599 12 18262522606290681412", "70251023 43 16825597496730709219", "9981440 41 18338218376724717137" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66602, 10, -2 }, { 1143, 10, -2 }, { 817, 10, -2 }, { 201, 10, -2 }, { 136, 10, -1 }, { 1805, 10, -2 }, { -29, 10, -2 }, { -1847, 10, -2 }, { 524, 10, -2 }, { -756, 10, -2 }, { 473, 10, -2 }, { -19, 10, -2 }, { -124, 10, -2 }, { 178, 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 { 1436287, 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 { 372, 10, 0 } } } } }, 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 { 2, 13, 48, 57, 29, 41, 43, 11, 55, 52, 1, 14, 53, 71, 22, 3, 66, 25, 68, 33, 54, 5, 18, 20, 37, 16, 49, 63, 4, 21, 70, 62, 38, 56, 12, 72, 17, 34, 40, 44, 8, 65, 19, 36, 23, 47, 50, 46, 30, 69, 64, 51, 26, 10, 39, 60, 31, 6, 67, 59, 28, 35, 45, 24, 15, 32, 27, 42, 7, 9, 58, 61 } } } } }, 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 { "35", "1 -0.08", "12 0.27", "13 -0.18", "14 0.45", "15 0.3", "16 0.3", "17 -0.33", "19 0.05", "2 -0.57", "20 0.58", "21 -0.15", "22 0.45", "25 0.28", "27 -0.15", "28 -0.15", "29 0.2", "3 -0.68", "30 -0.15", "31 0.08", "32 -0.11", "33 0.08", "34 0.28", "4 -0.36", "47 0.27", "5 -0.81", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "61 0.4", "62 0.15", "63 0.15", "7 0.03", "8 -0.57", "9 0.18" } }, { 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 { 84, 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 { "14", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "1 8 acceptor", "4 19 23 24 26 rings", "5 1 8 29 32 33 rings", "5 7 13 17 18 21 rings", "6 18 21 27 28 30 31 rings", "6 5 9 12 13 14 17 rings", "6 6 9 10 11 15 16 rings" } } }, count { heavy-atom 34, 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 } } }