PC-Compounds ::= { { id { id cid 70029078 }, 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 }, element { cl, o, o, o, o, o, o, 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, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 31, 32, 32, 34, 34, 35, 36, 36, 37, 38, 38, 38, 39, 39 }, aid2 { 33, 10, 16, 23, 31, 38, 30, 72, 30, 35, 39, 11, 13, 21, 19, 20, 23, 11, 14, 40, 41, 42, 13, 24, 25, 26, 43, 44, 23, 45, 46, 17, 18, 30, 47, 22, 27, 48, 19, 49, 50, 20, 51, 52, 53, 54, 55, 56, 22, 28, 29, 57, 58, 59, 60, 61, 62, 63, 64, 65, 31, 34, 32, 66, 33, 67, 35, 33, 68, 36, 69, 37, 37, 70, 71, 39, 73, 74, 75, 76 }, order { single, single, single, 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, 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, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 14, bottom 11, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 27, bottom 22, below 48, 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 }, conformers { { x { { 37318, 10, -4 }, { 143, 10, -4 }, { -24412, 10, -4 }, { 38839, 10, -4 }, { -93856, 10, -4 }, { -84455, 10, -4 }, { 5006, 10, -3 }, { 10135, 10, -4 }, { -42014, 10, -4 }, { -7343, 10, -4 }, { -674, 10, -4 }, { 25501, 10, -4 }, { 12919, 10, -4 }, { -2107, 10, -3 }, { -70797, 10, -4 }, { 14384, 10, -4 }, { -61556, 10, -4 }, { -63971, 10, -4 }, { -48026, 10, -4 }, { -50403, 10, -4 }, { 1695, 10, -3 }, { 18862, 10, -4 }, { -29243, 10, -4 }, { 28016, 10, -4 }, { 24118, 10, -4 }, { 37627, 10, -4 }, { 20393, 10, -4 }, { 22076, 10, -4 }, { 25072, 10, -4 }, { -83486, 10, -4 }, { 32591, 10, -4 }, { 28405, 10, -4 }, { 29809, 10, -4 }, { 13447, 10, -4 }, { 37977, 10, -4 }, { 18696, 10, -4 }, { 3096, 10, -3 }, { 49202, 10, -4 }, { 57805, 10, -4 }, { -8444, 10, -4 }, { -834, 10, -3 }, { 3061, 10, -4 }, { 13358, 10, -4 }, { 446, 10, -3 }, { -26539, 10, -4 }, { -19989, 10, -4 }, { -73251, 10, -4 }, { 17604, 10, -4 }, { -59906, 10, -4 }, { -66234, 10, -4 }, { -70334, 10, -4 }, { -62594, 10, -4 }, { -41576, 10, -4 }, { -49245, 10, -4 }, { -51655, 10, -4 }, { -45468, 10, -4 }, { 37037, 10, -4 }, { 19594, 10, -4 }, { 29279, 10, -4 }, { 1491, 10, -3 }, { 3251, 10, -3 }, { 24139, 10, -4 }, { 3876, 10, -3 }, { 46836, 10, -4 }, { 37679, 10, -4 }, { 20882, 10, -4 }, { 26378, 10, -4 }, { 3199, 10, -3 }, { 3963, 10, -4 }, { 13264, 10, -4 }, { 35019, 10, -4 }, { -102274, 10, -4 }, { 55231, 10, -4 }, { 44584, 10, -4 }, { 62076, 10, -4 }, { 66045, 10, -4 } }, y { { 796, 10, -4 }, { -5469, 10, -4 }, { -7226, 10, -4 }, { -1017, 10, -3 }, { -757, 10, -3 }, { 13164, 10, -4 }, { -36723, 10, -4 }, { 24778, 10, -4 }, { -8246, 10, -4 }, { 6689, 10, -4 }, { 18177, 10, -4 }, { 3998, 10, -3 }, { 38661, 10, -4 }, { 3543, 10, -4 }, { -6516, 10, -4 }, { -4283, 10, -4 }, { 1753, 10, -4 }, { -9772, 10, -4 }, { -5101, 10, -4 }, { -16389, 10, -4 }, { 1887, 10, -3 }, { 4806, 10, -4 }, { -4456, 10, -4 }, { 54668, 10, -4 }, { 31539, 10, -4 }, { 3484, 10, -3 }, { -18282, 10, -4 }, { 26867, 10, -4 }, { -548, 10, -4 }, { 993, 10, -4 }, { -20796, 10, -4 }, { 21392, 10, -4 }, { 7664, 10, -4 }, { -28734, 10, -4 }, { -33687, 10, -4 }, { -41661, 10, -4 }, { -44158, 10, -4 }, { -14402, 10, -4 }, { -24994, 10, -4 }, { 956, 10, -3 }, { 25715, 10, -4 }, { 14658, 10, -4 }, { 45407, 10, -4 }, { 42666, 10, -4 }, { 12822, 10, -4 }, { -222, 10, -3 }, { -15811, 10, -4 }, { 341, 10, -4 }, { 11687, 10, -4 }, { 337, 10, -3 }, { -16361, 10, -4 }, { -561, 10, -4 }, { 1236, 10, -4 }, { -14585, 10, -4 }, { -26172, 10, -4 }, { -18074, 10, -4 }, { 55732, 10, -4 }, { 58707, 10, -4 }, { 60899, 10, -4 }, { 34009, 10, -4 }, { 33404, 10, -4 }, { 20798, 10, -4 }, { 40028, 10, -4 }, { 36938, 10, -4 }, { 24013, 10, -4 }, { 37653, 10, -4 }, { -11281, 10, -4 }, { 28008, 10, -4 }, { -27063, 10, -4 }, { -4978, 10, -3 }, { -54236, 10, -4 }, { -2837, 10, -4 }, { -5616, 10, -4 }, { -18121, 10, -4 }, { -21411, 10, -4 }, { -27866, 10, -4 } }, z { { -45712, 10, -4 }, { 205, 10, -3 }, { -13571, 10, -4 }, { 13781, 10, -4 }, { -508, 10, -4 }, { 639, 10, -4 }, { 13429, 10, -4 }, { 1514, 10, -4 }, { 1557, 10, -4 }, { 1371, 10, -4 }, { 9011, 10, -4 }, { 13973, 10, -4 }, { 5095, 10, -4 }, { 7266, 10, -4 }, { 3795, 10, -4 }, { 1264, 10, -4 }, { 12774, 10, -4 }, { -9518, 10, -4 }, { 14578, 10, -4 }, { -7262, 10, -4 }, { -9131, 10, -4 }, { -1016, 10, -3 }, { -2562, 10, -4 }, { 17798, 10, -4 }, { 26761, 10, -4 }, { 5984, 10, -4 }, { 1504, 10, -4 }, { -19613, 10, -4 }, { -21646, 10, -4 }, { 1178, 10, -4 }, { 779, 10, -3 }, { -30777, 10, -4 }, { -31839, 10, -4 }, { -4593, 10, -4 }, { 7716, 10, -4 }, { -4431, 10, -4 }, { 1735, 10, -4 }, { 22684, 10, -4 }, { 16075, 10, -4 }, { -9165, 10, -4 }, { 11186, 10, -4 }, { 18684, 10, -4 }, { -3505, 10, -4 }, { 10864, 10, -4 }, { 9278, 10, -4 }, { 16524, 10, -4 }, { 9102, 10, -4 }, { 1067, 10, -3 }, { 8394, 10, -4 }, { 2256, 10, -3 }, { -15546, 10, -4 }, { -15339, 10, -4 }, { 20684, 10, -4 }, { 19945, 10, -4 }, { -247, 10, -3 }, { -16885, 10, -4 }, { 23924, 10, -4 }, { 23526, 10, -4 }, { 8874, 10, -4 }, { 32156, 10, -4 }, { 33568, 10, -4 }, { 2467, 10, -3 }, { -3578, 10, -4 }, { 11594, 10, -4 }, { 4536, 10, -4 }, { -19803, 10, -4 }, { -22732, 10, -4 }, { -38621, 10, -4 }, { -9629, 10, -4 }, { -9179, 10, -4 }, { 1732, 10, -4 }, { -223, 10, -3 }, { 25179, 10, -4 }, { 31914, 10, -4 }, { 6626, 10, -4 }, { 2268, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042C8F1600000001" }, { 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 { 1360415, 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 { 71162, 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 { "10169797 241 18272650143390462957", "10305334 12 17838323444399392176", "10721379 63 18343308088815949681", "11093857 5 17831028188400772755", "11607047 191 17772180071409306224", "11763715 3 18054244132959090634", "131258 43 18125176935482337558", "133893 2 16809305647285588374", "13636023 51 17386019398384540543", "14068700 675 18118126870903239710", "14955137 171 18411418402098953170", "15183329 4 18130799941315388485", "15927050 60 17909259527617405090", "21716022 299 18118427076068837950", "23559900 14 17676486172559972755", "3552219 110 18188767237924701610", "376196 1 17269474623199507960", "44280117 145 17477500703405840310", "46194498 28 17458347420632511647", "513532 50 18059865020630298580", "6695519 79 17764336189842241155", "9962374 69 18410281528935875611" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75929, 10, -2 }, { 1715, 10, -2 }, { 596, 10, -2 }, { 292, 10, -2 }, { 5916, 10, -2 }, { 236, 10, -2 }, { 335, 10, -2 }, { -628, 10, -2 }, { -278, 10, -2 }, { -1249, 10, -2 }, { -35, 10, -1 }, { -592, 10, -2 }, { 146, 10, -2 }, { -167, 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 { 1618972, 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 { 4195, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 105, 74, 52, 94, 27, 83, 44, 36, 26, 79, 69, 77, 109, 63, 45, 90, 106, 9, 66, 67, 81, 55, 84, 35, 17, 110, 80, 88, 89, 40, 28, 70, 15, 41, 75, 97, 98, 57, 24, 103, 34, 76, 23, 47, 32, 22, 39, 58, 92, 71, 38, 2, 107, 64, 87, 53, 65, 11, 82, 68, 7, 42, 73, 78, 100, 95, 12, 49, 91, 101, 43, 30, 102, 54, 85, 72, 18, 56, 60, 86, 108, 46, 99, 93, 16, 3, 61, 33, 104, 48, 50, 20, 14, 31, 37, 96, 5, 6, 62, 29, 21, 10, 25, 19, 8, 4, 51, 59, 13 } } } } }, 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 { "40", "1 -0.18", "10 0.28", "11 0.37", "13 0.37", "14 0.06", "15 0.06", "16 0.57", "19 0.3", "2 -0.56", "20 0.3", "21 0.1", "22 -0.14", "23 0.57", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.66", "31 0.08", "32 -0.15", "33 0.18", "34 -0.15", "35 0.08", "36 -0.15", "37 -0.15", "38 0.28", "39 0.28", "4 -0.36", "5 -0.65", "6 -0.57", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.36", "70 0.15", "71 0.15", "72 0.5", "8 -0.84", "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 { 1, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "3 5 6 30 anion", "4 12 24 25 26 hydrophobe", "6 21 22 28 29 32 33 rings", "6 27 31 34 35 36 37 rings", "6 4 7 31 35 38 39 rings", "6 9 15 17 18 19 20 rings", "7 2 8 10 11 16 21 22 rings" } } }, count { heavy-atom 39, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }