PC-Compounds ::= { { id { id cid 68281298 }, 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 }, element { cl, 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, 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, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 34, 34, 35, 35, 36, 36, 37, 38 }, aid2 { 33, 11, 17, 16, 19, 63, 30, 12, 14, 16, 13, 21, 23, 22, 30, 62, 37, 38, 11, 12, 15, 39, 13, 40, 41, 42, 43, 44, 19, 20, 45, 46, 47, 48, 18, 18, 22, 24, 49, 50, 51, 52, 53, 25, 54, 55, 26, 56, 57, 58, 27, 59, 28, 29, 27, 60, 61, 31, 64, 32, 65, 34, 33, 66, 33, 67, 35, 36, 37, 68, 38, 69, 70, 71 }, order { single, single, single, double, single, single, double, single, 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, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 15, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 13, bottom 10, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 6, top 19, bottom 20, below 45, parity any, 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 }, conformers { { x { { 57154, 10, -4 }, { -18205, 10, -4 }, { -53933, 10, -4 }, { -60912, 10, -4 }, { 17689, 10, -4 }, { -41328, 10, -4 }, { 111, 10, -2 }, { 2512, 10, -4 }, { 46847, 10, -4 }, { -18993, 10, -4 }, { -998, 10, -3 }, { -29402, 10, -4 }, { -606, 10, -4 }, { -51967, 10, -4 }, { -10649, 10, -4 }, { -4337, 10, -3 }, { -19863, 10, -4 }, { -32104, 10, -4 }, { -55002, 10, -4 }, { -64412, 10, -4 }, { 20648, 10, -4 }, { -9615, 10, -4 }, { 17555, 10, -4 }, { -34102, 10, -4 }, { 29784, 10, -4 }, { -11566, 10, -4 }, { -23776, 10, -4 }, { 41857, 10, -4 }, { 26177, 10, -4 }, { 15044, 10, -4 }, { 50325, 10, -4 }, { 34644, 10, -4 }, { 46717, 10, -4 }, { 26087, 10, -4 }, { 39207, 10, -4 }, { 23334, 10, -4 }, { 49134, 10, -4 }, { 33973, 10, -4 }, { -24477, 10, -4 }, { -4319, 10, -4 }, { -24822, 10, -4 }, { -3291, 10, -3 }, { 2305, 10, -4 }, { -6271, 10, -4 }, { -48666, 10, -4 }, { -49, 10, -2 }, { -17139, 10, -4 }, { -384, 10, -3 }, { -45796, 10, -4 }, { -61823, 10, -4 }, { -69481, 10, -4 }, { -71737, 10, -4 }, { -61972, 10, -4 }, { 26562, 10, -4 }, { 15647, 10, -4 }, { 10337, 10, -4 }, { 21704, 10, -4 }, { 25477, 10, -4 }, { -43599, 10, -4 }, { -4077, 10, -4 }, { -25316, 10, -4 }, { 2274, 10, -4 }, { -62597, 10, -4 }, { 44881, 10, -4 }, { 16795, 10, -4 }, { 59715, 10, -4 }, { 31701, 10, -4 }, { 41775, 10, -4 }, { 13362, 10, -4 }, { 59526, 10, -4 }, { 32369, 10, -4 } }, y { { -43497, 10, -4 }, { 5905, 10, -4 }, { 10427, 10, -4 }, { -21252, 10, -4 }, { 28131, 10, -4 }, { -9217, 10, -4 }, { -14445, 10, -4 }, { 22422, 10, -4 }, { 28286, 10, -4 }, { -18297, 10, -4 }, { -5738, 10, -4 }, { -16874, 10, -4 }, { -6357, 10, -4 }, { -16835, 10, -4 }, { -30931, 10, -4 }, { 4387, 10, -4 }, { 12896, 10, -4 }, { 12341, 10, -4 }, { -11136, 10, -4 }, { -16842, 10, -4 }, { -6949, 10, -4 }, { 21116, 10, -4 }, { -18991, 10, -4 }, { 19976, 10, -4 }, { -16089, 10, -4 }, { 28593, 10, -4 }, { 28014, 10, -4 }, { -20248, 10, -4 }, { -20399, 10, -4 }, { 25738, 10, -4 }, { -28715, 10, -4 }, { -28866, 10, -4 }, { -33024, 10, -4 }, { 26639, 10, -4 }, { 24241, 10, -4 }, { 29861, 10, -4 }, { 25182, 10, -4 }, { 30551, 10, -4 }, { -19643, 10, -4 }, { -4873, 10, -4 }, { -12243, 10, -4 }, { -26698, 10, -4 }, { 3624, 10, -4 }, { -1064, 10, -3 }, { -27239, 10, -4 }, { -33765, 10, -4 }, { -39488, 10, -4 }, { -29695, 10, -4 }, { -7964, 10, -4 }, { -2583, 10, -4 }, { -7171, 10, -4 }, { -24002, 10, -4 }, { -1989, 10, -3 }, { -47, 10, -4 }, { -757, 10, -4 }, { -24279, 10, -4 }, { -10697, 10, -4 }, { -2626, 10, -3 }, { 19754, 10, -4 }, { 35407, 10, -4 }, { 33985, 10, -4 }, { 1899, 10, -3 }, { -17311, 10, -4 }, { -16867, 10, -4 }, { -17239, 10, -4 }, { -31852, 10, -4 }, { -3215, 10, -3 }, { 21629, 10, -4 }, { 32091, 10, -4 }, { 23378, 10, -4 }, { 33084, 10, -4 } }, z { { -23902, 10, -4 }, { 8057, 10, -4 }, { -3204, 10, -4 }, { 25897, 10, -4 }, { -18544, 10, -4 }, { -2465, 10, -4 }, { 1515, 10, -3 }, { -1524, 10, -4 }, { 21744, 10, -4 }, { 4869, 10, -4 }, { 6067, 10, -4 }, { -6481, 10, -4 }, { 18128, 10, -4 }, { 3979, 10, -4 }, { 245, 10, -3 }, { -5068, 10, -4 }, { -3598, 10, -4 }, { -10306, 10, -4 }, { 17818, 10, -4 }, { -4806, 10, -4 }, { 6938, 10, -4 }, { -8342, 10, -4 }, { 27497, 10, -4 }, { -21844, 10, -4 }, { -788, 10, -4 }, { -19952, 10, -4 }, { -26692, 10, -4 }, { 4827, 10, -4 }, { -13554, 10, -4 }, { -6811, 10, -4 }, { -2327, 10, -4 }, { -20707, 10, -4 }, { -15094, 10, -4 }, { 3098, 10, -4 }, { -833, 10, -4 }, { 16343, 10, -4 }, { 8786, 10, -4 }, { 25194, 10, -4 }, { 14285, 10, -4 }, { -3293, 10, -4 }, { -15293, 10, -4 }, { -9877, 10, -4 }, { 21621, 10, -4 }, { 26515, 10, -4 }, { 5123, 10, -4 }, { 11301, 10, -4 }, { 257, 10, -4 }, { -6028, 10, -4 }, { 22843, 10, -4 }, { 1746, 10, -3 }, { -5322, 10, -4 }, { -906, 10, -4 }, { -15045, 10, -4 }, { 13065, 10, -4 }, { -518, 10, -4 }, { 33838, 10, -4 }, { 3334, 10, -3 }, { 25512, 10, -4 }, { -27122, 10, -4 }, { -23851, 10, -4 }, { -35636, 10, -4 }, { 8016, 10, -4 }, { 34625, 10, -4 }, { 14701, 10, -4 }, { -1804, 10, -3 }, { 2161, 10, -4 }, { -30643, 10, -4 }, { -11043, 10, -4 }, { 19963, 10, -4 }, { 6238, 10, -4 }, { 35622, 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 "0411E3D200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1354093, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55823, 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 { "10032420 55 17604708842270511247", "11488393 25 18343013390035510658", "11513181 2 18270952561392006151", "11607047 141 18059310807304826675", "12156800 1 16299486302877994110", "12422481 6 18263912414177225633", "13140716 1 18117257208819071209", "13540713 4 18335688426049084533", "14725015 67 18261668177885604119", "15219462 58 17632013164509111121", "15840311 113 18342469132323249849", "17909252 39 18342743992596597748", "1979834 28 18266180723744924137", "20028762 73 17832700554107417679", "20775438 99 18053063398535101615", "22182313 1 18260534646101113597", "2260408 40 18265353857384903809", "23559900 14 18201147763531467338", "238918 7 18265879441101737336", "4093350 32 18272370897764899091", "46194498 28 18413384333020736766", "508706 21 17822554037410193909", "59755656 215 18338515356475155072", "6823239 73 18262508196215921368" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 74049, 10, -2 }, { 1308, 10, -2 }, { 561, 10, -2 }, { 261, 10, -2 }, { 738, 10, -2 }, { 45, 10, -2 }, { -25, 10, -2 }, { -932, 10, -2 }, { 1, 10, -2 }, { -796, 10, -2 }, { 137, 10, -2 }, { -6, 10, -1 }, { 32, 10, -2 }, { 67, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1574569, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4107, 10, -1 } } } } }, 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 { 1, 28, 29, 11, 15, 35, 39, 66, 32, 26, 57, 24, 6, 59, 4, 41, 45, 3, 25, 2, 52, 31, 43, 36, 62, 71, 42, 34, 53, 18, 60, 64, 8, 69, 67, 21, 7, 56, 16, 22, 58, 10, 50, 20, 5, 23, 49, 38, 46, 9, 40, 55, 37, 47, 68, 48, 17, 61, 70, 13, 54, 51, 19, 30, 65, 12, 44, 14, 63, 27, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.18", "11 0.28", "12 0.3", "13 0.27", "14 0.3", "16 0.54", "17 0.08", "18 0.09", "19 0.28", "2 -0.36", "21 0.41", "22 0.12", "23 0.27", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.54", "31 -0.15", "32 -0.15", "33 0.18", "34 0.09", "35 -0.15", "36 -0.15", "37 0.16", "38 0.16", "4 -0.68", "5 -0.57", "59 0.15", "6 -0.66", "60 0.15", "61 0.15", "62 0.37", "63 0.4", "64 0.15", "65 0.15", "66 0.15", "67 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