PC-Compounds ::= { { id { id cid 71230508 }, 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 { o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 30, 31, 32, 32, 33, 33, 35, 36, 36, 36, 37, 37, 38, 39, 39, 39 }, aid2 { 12, 26, 15, 55, 23, 34, 27, 36, 25, 30, 34, 35, 24, 66, 67, 29, 35, 68, 34, 77, 78, 13, 15, 40, 14, 41, 42, 17, 18, 43, 16, 44, 19, 20, 45, 21, 46, 47, 48, 49, 50, 22, 51, 52, 53, 54, 24, 25, 23, 28, 27, 56, 30, 29, 58, 59, 60, 32, 57, 61, 62, 63, 31, 31, 64, 33, 65, 38, 69, 37, 70, 71, 72, 38, 39, 73, 74, 75, 76 }, order { single, single, single, single, single, single, single, single, double, double, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 13, bottom 15, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 17, bottom 18, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 12, bottom 16, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 15, top 19, bottom 20, below 45, parity any, type tetrahedral }, tetrahedral { center 23, above 3, top 22, bottom 27, below 56, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 4, top 32, bottom 23, below 57, parity counterclockwise, type tetrahedral }, planar { left 19, ltop 16, lbottom 51, right 22, rtop 28, rbottom 23, parity opposite, type planar }, planar { left 32, ltop 27, lbottom 65, right 33, rtop 38, rbottom 69, parity same, type planar }, planar { left 37, ltop 35, lbottom 39, right 38, rtop 73, rbottom 33, parity opposite, 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, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { -22685, 10, -4 }, { -4239, 10, -4 }, { 43455, 10, -4 }, { 51475, 10, -4 }, { -12301, 10, -4 }, { -47079, 10, -4 }, { 29584, 10, -4 }, { 25, 10, -4 }, { -57028, 10, -4 }, { -2414, 10, -4 }, { 49848, 10, -4 }, { -24656, 10, -4 }, { -36014, 10, -4 }, { -44275, 10, -4 }, { -1108, 10, -3 }, { -1429, 10, -4 }, { -3808, 10, -3 }, { -48477, 10, -4 }, { 10672, 10, -4 }, { -7556, 10, -4 }, { -34521, 10, -4 }, { 2372, 10, -3 }, { 33992, 10, -4 }, { -43542, 10, -4 }, { -20291, 10, -4 }, { -32357, 10, -4 }, { 41003, 10, -4 }, { 29035, 10, -4 }, { -15882, 10, -4 }, { -39138, 10, -4 }, { -24874, 10, -4 }, { 4674, 10, -3 }, { 40159, 10, -4 }, { 40005, 10, -4 }, { 4544, 10, -4 }, { 54236, 10, -4 }, { 19143, 10, -4 }, { 26101, 10, -4 }, { 24183, 10, -4 }, { -27691, 10, -4 }, { -32198, 10, -4 }, { -4326, 10, -3 }, { -53625, 10, -4 }, { -12663, 10, -4 }, { 1725, 10, -4 }, { -45156, 10, -4 }, { -29406, 10, -4 }, { -40079, 10, -4 }, { -56203, 10, -4 }, { -52647, 10, -4 }, { 8196, 10, -4 }, { -1165, 10, -3 }, { -25, 10, -4 }, { -15522, 10, -4 }, { -9382, 10, -4 }, { 28708, 10, -4 }, { 33538, 10, -4 }, { -30319, 10, -4 }, { -3149, 10, -3 }, { -42579, 10, -4 }, { 35079, 10, -4 }, { 21224, 10, -4 }, { 35281, 10, -4 }, { -22342, 10, -4 }, { 5722, 10, -3 }, { -61295, 10, -4 }, { -62946, 10, -4 }, { 286, 10, -3 }, { 45837, 10, -4 }, { 57489, 10, -4 }, { 4549, 10, -3 }, { 62356, 10, -4 }, { 20766, 10, -4 }, { 1789, 10, -3 }, { 34426, 10, -4 }, { 23894, 10, -4 }, { 48965, 10, -4 }, { 58306, 10, -4 } }, y { { -38754, 10, -4 }, { -3603, 10, -3 }, { -16543, 10, -4 }, { -5737, 10, -4 }, { 5902, 10, -4 }, { 35186, 10, -4 }, { -16868, 10, -4 }, { 47655, 10, -4 }, { 13204, 10, -4 }, { 273, 10, -2 }, { -27732, 10, -4 }, { -31437, 10, -4 }, { -21239, 10, -4 }, { -16759, 10, -4 }, { -2557, 10, -3 }, { -20811, 10, -4 }, { -561, 10, -3 }, { -2854, 10, -3 }, { -14149, 10, -4 }, { -10867, 10, -4 }, { 7531, 10, -4 }, { -17427, 10, -4 }, { -8529, 10, -4 }, { 15392, 10, -4 }, { 12042, 10, -4 }, { -49009, 10, -4 }, { 976, 10, -4 }, { -29139, 10, -4 }, { 24356, 10, -4 }, { 27917, 10, -4 }, { 31575, 10, -4 }, { 13139, 10, -4 }, { 24489, 10, -4 }, { -20067, 10, -4 }, { 38178, 10, -4 }, { 564, 10, -4 }, { 37992, 10, -4 }, { 26967, 10, -4 }, { 50452, 10, -4 }, { -38666, 10, -4 }, { -12356, 10, -4 }, { -2527, 10, -3 }, { -12844, 10, -4 }, { -17584, 10, -4 }, { -29593, 10, -4 }, { -32, 10, -2 }, { -98, 10, -2 }, { -32442, 10, -4 }, { -25397, 10, -4 }, { -36689, 10, -4 }, { -5308, 10, -4 }, { -2093, 10, -4 }, { -7306, 10, -4 }, { -15481, 10, -4 }, { -37912, 10, -4 }, { -213, 10, -3 }, { 425, 10, -3 }, { -5427, 10, -3 }, { -56283, 10, -4 }, { -45198, 10, -4 }, { -25687, 10, -4 }, { -35585, 10, -4 }, { -35489, 10, -4 }, { 40626, 10, -4 }, { 12566, 10, -4 }, { 5723, 10, -4 }, { 19912, 10, -4 }, { 20584, 10, -4 }, { 32307, 10, -4 }, { 10919, 10, -4 }, { 182, 10, -4 }, { -4927, 10, -4 }, { 18939, 10, -4 }, { 52953, 10, -4 }, { 4955, 10, -3 }, { 58857, 10, -4 }, { -31247, 10, -4 }, { -30118, 10, -4 } }, z { { 16108, 10, -4 }, { -7547, 10, -4 }, { -8329, 10, -4 }, { 15648, 10, -4 }, { -16563, 10, -4 }, { 1071, 10, -3 }, { -267, 10, -2 }, { 7951, 10, -4 }, { -1309, 10, -4 }, { -3545, 10, -4 }, { -26812, 10, -4 }, { 3939, 10, -4 }, { 607, 10, -3 }, { -6234, 10, -4 }, { -364, 10, -4 }, { 10833, 10, -4 }, { -15038, 10, -4 }, { -15107, 10, -4 }, { 4563, 10, -4 }, { 20704, 10, -4 }, { -8197, 10, -4 }, { 5612, 10, -4 }, { -1291, 10, -4 }, { -1991, 10, -4 }, { -9518, 10, -4 }, { 17506, 10, -4 }, { 8639, 10, -4 }, { 13415, 10, -4 }, { -2372, 10, -4 }, { 4783, 10, -4 }, { 4339, 10, -4 }, { 1807, 10, -4 }, { -1143, 10, -4 }, { -2108, 10, -3 }, { 1601, 10, -4 }, { 28057, 10, -4 }, { -1952, 10, -4 }, { 137, 10, -3 }, { -8564, 10, -4 }, { -3713, 10, -4 }, { 11172, 10, -4 }, { 13238, 10, -4 }, { -2062, 10, -4 }, { -7622, 10, -4 }, { 16541, 10, -4 }, { -23103, 10, -4 }, { -20245, 10, -4 }, { -20944, 10, -4 }, { -22213, 10, -4 }, { -9096, 10, -4 }, { -1318, 10, -4 }, { 15603, 10, -4 }, { 27837, 10, -4 }, { 2661, 10, -3 }, { -15584, 10, -4 }, { -8502, 10, -4 }, { 16002, 10, -4 }, { 2688, 10, -3 }, { 9368, 10, -4 }, { 18018, 10, -4 }, { 21854, 10, -4 }, { 17482, 10, -4 }, { 7051, 10, -4 }, { 9715, 10, -4 }, { -1098, 10, -4 }, { -6602, 10, -4 }, { 344, 10, -3 }, { -9092, 10, -4 }, { -6097, 10, -4 }, { 26683, 10, -4 }, { 34629, 10, -4 }, { 32909, 10, -4 }, { 6406, 10, -4 }, { -17175, 10, -4 }, { -1225, 10, -3 }, { -1553, 10, -4 }, { -36286, 10, -4 }, { -21745, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043EE42C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific 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datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 11, 15, 4, 9, 8, 13, 2, 5, 6, 14, 7, 12, 3, 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 { "46", "1 -0.56", "10 -0.54", "11 -0.8", "12 0.28", "15 0.28", "16 0.14", "17 0.14", "19 -0.29", "2 -0.68", "21 -0.12", "22 -0.28", "23 0.42", "24 0.11", "25 0.54", "26 0.28", "27 0.42", "28 0.14", "29 0.12", "3 -0.43", "30 0.54", "31 -0.14", "32 -0.29", "33 -0.15", "34 0.78", "35 0.62", "36 0.28", "37 -0.12", "38 -0.15", "39 0.14", "4 -0.56", "5 -0.57", "51 0.15", "55 0.4", "6 -0.57", "64 0.15", "65 0.15", "66 0.4", "67 0.4", "68 0.37", "69 0.15", "7 -0.57", "73 0.15", "77 0.37", "78 0.37", "8 -0.57", "9 -0.9" } }, { 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 { 58, 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 { "13", "1 1 acceptor", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 cation", "1 9 donor", "6 21 24 25 29 30 31 rings" } } }, count { heavy-atom 39, atom-chiral 6, atom-chiral-def 5, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 964 } } }