PC-Compounds ::= { { id { id cid 71230513 }, 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, 79, 80, 81, 82, 83 }, element { o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 31, 32, 33, 33, 34, 35, 35, 36, 38, 38, 38, 39, 39, 40, 41, 41, 41, 42, 42, 42 }, aid2 { 13, 27, 16, 58, 24, 37, 28, 38, 26, 31, 34, 36, 37, 25, 34, 68, 30, 36, 70, 37, 82, 83, 14, 16, 43, 15, 44, 45, 18, 19, 46, 17, 47, 20, 21, 48, 22, 49, 50, 51, 52, 53, 23, 54, 55, 56, 57, 25, 26, 24, 29, 28, 59, 31, 30, 60, 61, 62, 33, 63, 64, 65, 66, 32, 32, 67, 35, 69, 41, 40, 71, 39, 72, 73, 74, 40, 42, 75, 76, 77, 78, 79, 80, 81 }, order { single, single, single, single, single, single, single, single, double, 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, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 14, bottom 16, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 14, top 18, bottom 19, below 46, parity any, type tetrahedral }, tetrahedral { center 16, above 2, top 13, bottom 17, below 47, parity any, type tetrahedral }, tetrahedral { center 17, above 16, top 21, bottom 20, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 3, top 23, bottom 28, below 59, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 4, top 33, bottom 24, below 63, parity counterclockwise, type tetrahedral }, planar { left 20, ltop 17, lbottom 54, right 23, rtop 29, rbottom 24, parity opposite, type planar }, planar { left 33, ltop 28, lbottom 69, right 35, rtop 40, rbottom 71, parity same, type planar }, planar { left 39, ltop 36, lbottom 42, right 40, rtop 75, rbottom 35, 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, 79, 80, 81, 82, 83 }, conformers { { x { { -24527, 10, -4 }, { 6453, 10, -4 }, { 43841, 10, -4 }, { 5426, 10, -3 }, { -6679, 10, -4 }, { -44999, 10, -4 }, { -52685, 10, -4 }, { 1161, 10, -4 }, { 26378, 10, -4 }, { -51691, 10, -4 }, { 459, 10, -4 }, { 47337, 10, -4 }, { -15741, 10, -4 }, { -16531, 10, -4 }, { -30667, 10, -4 }, { -1628, 10, -4 }, { 5278, 10, -4 }, { -31365, 10, -4 }, { -35132, 10, -4 }, { 14728, 10, -4 }, { 11164, 10, -4 }, { -29244, 10, -4 }, { 28141, 10, -4 }, { 35214, 10, -4 }, { -38885, 10, -4 }, { -15538, 10, -4 }, { -27824, 10, -4 }, { 43246, 10, -4 }, { 36911, 10, -4 }, { -12673, 10, -4 }, { -36203, 10, -4 }, { -22449, 10, -4 }, { 4874, 10, -3 }, { -57749, 10, -4 }, { 42218, 10, -4 }, { 6477, 10, -4 }, { 38112, 10, -4 }, { 58187, 10, -4 }, { 21226, 10, -4 }, { 28211, 10, -4 }, { -71728, 10, -4 }, { 26196, 10, -4 }, { -19174, 10, -4 }, { -9285, 10, -4 }, { -13729, 10, -4 }, { -3786, 10, -3 }, { -2386, 10, -4 }, { -2573, 10, -4 }, { -41117, 10, -4 }, { -24178, 10, -4 }, { -27826, 10, -4 }, { -44762, 10, -4 }, { -3649, 10, -3 }, { 9564, 10, -4 }, { 17521, 10, -4 }, { 3071, 10, -4 }, { 16933, 10, -4 }, { 2031, 10, -4 }, { 27641, 10, -4 }, { -36221, 10, -4 }, { -19566, 10, -4 }, { -3101, 10, -3 }, { 36484, 10, -4 }, { 45969, 10, -4 }, { 39984, 10, -4 }, { 31854, 10, -4 }, { -20921, 10, -4 }, { -55462, 10, -4 }, { 59158, 10, -4 }, { 6412, 10, -4 }, { 47834, 10, -4 }, { 61431, 10, -4 }, { 5006, 10, -3 }, { 66642, 10, -4 }, { 22854, 10, -4 }, { -71268, 10, -4 }, { -76714, 10, -4 }, { -77548, 10, -4 }, { 21167, 10, -4 }, { 36953, 10, -4 }, { 24107, 10, -4 }, { 44829, 10, -4 }, { 56946, 10, -4 } }, y { { 32459, 10, -4 }, { 41037, 10, -4 }, { 10983, 10, -4 }, { 4817, 10, -4 }, { -8677, 10, -4 }, { -30223, 10, -4 }, { -3566, 10, -4 }, { -47676, 10, -4 }, { 1016, 10, -3 }, { -8187, 10, -4 }, { -29178, 10, -4 }, { 17124, 10, -4 }, { 33912, 10, -4 }, { 2116, 10, -3 }, { 18308, 10, -4 }, { 37573, 10, -4 }, { 2694, 10, -3 }, { 4686, 10, -4 }, { 29315, 10, -4 }, { 17525, 10, -4 }, { 33537, 10, -4 }, { -737, 10, -3 }, { 17908, 10, -4 }, { 6225, 10, -4 }, { -12984, 10, -4 }, { -13313, 10, -4 }, { 45054, 10, -4 }, { -2492, 10, -4 }, { 29287, 10, -4 }, { -24946, 10, -4 }, { -24891, 10, -4 }, { -30232, 10, -4 }, { -15111, 10, -4 }, { -3792, 10, -4 }, { -26691, 10, -4 }, { -39479, 10, -4 }, { 12526, 10, -4 }, { -419, 10, -4 }, { -40218, 10, -4 }, { -28965, 10, -4 }, { 1273, 10, -4 }, { -534, 10, -2 }, { 42202, 10, -4 }, { 21675, 10, -4 }, { 12701, 10, -4 }, { 18107, 10, -4 }, { 46826, 10, -4 }, { 20427, 10, -4 }, { 373, 10, -3 }, { 4635, 10, -4 }, { 30709, 10, -4 }, { 26804, 10, -4 }, { 38887, 10, -4 }, { 882, 10, -3 }, { 42114, 10, -4 }, { 37279, 10, -4 }, { 2638, 10, -3 }, { 48282, 10, -4 }, { -379, 10, -4 }, { 43516, 10, -4 }, { 49092, 10, -4 }, { 52232, 10, -4 }, { -5164, 10, -4 }, { 30076, 10, -4 }, { 27912, 10, -4 }, { 38918, 10, -4 }, { -38665, 10, -4 }, { -4331, 10, -4 }, { -14761, 10, -4 }, { -23794, 10, -4 }, { -34806, 10, -4 }, { -10838, 10, -4 }, { 479, 10, -4 }, { 5493, 10, -4 }, { -20409, 10, -4 }, { 11746, 10, -4 }, { -4597, 10, -4 }, { 46, 10, -3 }, { -55988, 10, -4 }, { -5351, 10, -3 }, { -61291, 10, -4 }, { 18851, 10, -4 }, { 18937, 10, -4 } }, z { { -11942, 10, -4 }, { 5374, 10, -4 }, { 11325, 10, -4 }, { -14369, 10, -4 }, { 19107, 10, -4 }, { -10792, 10, -4 }, { -18973, 10, -4 }, { -11221, 10, -4 }, { 26304, 10, -4 }, { 386, 10, -3 }, { 3305, 10, -4 }, { 32698, 10, -4 }, { -789, 10, -4 }, { 775, 10, -3 }, { 13487, 10, -4 }, { -5846, 10, -4 }, { -14854, 10, -4 }, { 20819, 10, -4 }, { 23199, 10, -4 }, { -7538, 10, -4 }, { -27428, 10, -4 }, { 11851, 10, -4 }, { -5898, 10, -4 }, { 986, 10, -4 }, { 4358, 10, -4 }, { 11946, 10, -4 }, { -17584, 10, -4 }, { -8924, 10, -4 }, { -10392, 10, -4 }, { 3062, 10, -4 }, { -4087, 10, -4 }, { -434, 10, -3 }, { -271, 10, -3 }, { -7777, 10, -4 }, { -73, 10, -3 }, { -3818, 10, -4 }, { 2363, 10, -3 }, { -26952, 10, -4 }, { -1134, 10, -4 }, { -3505, 10, -4 }, { -5359, 10, -4 }, { 39, 10, -2 }, { 552, 10, -3 }, { 15964, 10, -4 }, { 1395, 10, -4 }, { 5202, 10, -4 }, { -11647, 10, -4 }, { -18962, 10, -4 }, { 25773, 10, -4 }, { 29113, 10, -4 }, { 31238, 10, -4 }, { 2778, 10, -3 }, { 18084, 10, -4 }, { -3476, 10, -4 }, { -25083, 10, -4 }, { -33812, 10, -4 }, { -33382, 10, -4 }, { 10115, 10, -4 }, { 543, 10, -3 }, { -24429, 10, -4 }, { -23489, 10, -4 }, { -9959, 10, -4 }, { -17167, 10, -4 }, { -4299, 10, -4 }, { -20801, 10, -4 }, { -9319, 10, -4 }, { -1096, 10, -3 }, { 12482, 10, -4 }, { 458, 10, -4 }, { 9574, 10, -4 }, { 3802, 10, -4 }, { -26171, 10, -4 }, { -3423, 10, -3 }, { -30586, 10, -4 }, { -7568, 10, -4 }, { -2254, 10, -4 }, { 2409, 10, -4 }, { -14581, 10, -4 }, { 13278, 10, -4 }, { 5798, 10, -4 }, { -34, 10, -2 }, { 42375, 10, -4 }, { 29999, 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 "043EE43100000005" }, { 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 { 1291045, 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 { 65983, 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 { "10483366 6 18335413531764228837", "10677394 325 18268709408397416453", "11093857 51 18337686303554930902", "11513181 2 18125452907734918903", "12786520 15 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double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4535, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", 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 { 5, 2, 4, 6, 9, 3, 1, 11, 10, 7, 8 } } } } }, 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 { "48", "1 -0.56", "10 -0.54", "11 -0.54", "12 -0.8", "13 0.28", "16 0.28", "17 0.14", "18 0.14", "2 -0.68", "20 -0.29", "22 -0.12", "23 -0.28", "24 0.42", "25 0.12", "26 0.54", "27 0.28", "28 0.42", "29 0.14", "3 -0.43", "30 0.12", "31 0.54", "32 -0.14", "33 -0.29", "34 0.57", "35 -0.15", "36 0.62", "37 0.78", "38 0.28", "39 -0.12", "4 -0.56", "40 -0.15", "41 0.06", "42 0.14", "5 -0.57", "54 0.15", "58 0.4", "6 -0.57", "67 0.15", "68 0.37", "69 0.15", "7 -0.57", "70 0.37", "71 0.15", "75 0.15", "8 -0.57", "82 0.37", "83 0.37", "9 -0.57" } }, { 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 { 78, 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 12 donor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 22 25 26 30 31 32 rings" } } }, count { heavy-atom 42, atom-chiral 6, atom-chiral-def 4, atom-chiral-undef 2, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1001 } } }