PC-Compounds ::= { { id { id cid 51340284 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 11, 50, 12, 51, 13, 24, 67, 9, 13, 40, 7, 8, 12, 13, 9, 10, 34, 11, 17, 35, 15, 36, 14, 16, 37, 14, 38, 18, 39, 19, 20, 41, 42, 43, 44, 45, 21, 46, 22, 47, 48, 49, 27, 28, 23, 52, 24, 53, 25, 54, 55, 26, 29, 26, 30, 56, 57, 58, 31, 59, 32, 60, 61, 62, 63, 64, 65, 66, 33, 68, 33, 69, 70 }, order { 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, double, single, single, single, single, single, single, double, single, double, single, single, single, double, 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, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 12, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 10, bottom 9, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 17, bottom 11, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 15, bottom 7, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 7, top 14, bottom 16, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 8, bottom 14, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 6, bottom 18, below 39, parity any, type tetrahedral }, tetrahedral { center 24, above 4, top 22, bottom 26, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 23, top 26, bottom 30, below 56, parity clockwise, type tetrahedral }, planar { left 17, ltop 8, lbottom 46, right 21, rtop 52, rbottom 23, parity opposite, type planar }, planar { left 18, ltop 12, lbottom 47, right 22, rtop 53, rbottom 24, 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 }, conformers { { x { { 11199, 10, -4 }, { 10162, 10, -4 }, { 1947, 10, -4 }, { 50532, 10, -4 }, { -18648, 10, -4 }, { 292, 10, -4 }, { -13066, 10, -4 }, { 10297, 10, -4 }, { -24561, 10, -4 }, { -14268, 10, -4 }, { 3838, 10, -4 }, { 6078, 10, -4 }, { -49, 10, -2 }, { -10512, 10, -4 }, { -30961, 10, -4 }, { -27563, 10, -4 }, { 23423, 10, -4 }, { 17444, 10, -4 }, { -18839, 10, -4 }, { -44073, 10, -4 }, { 35372, 10, -4 }, { 2992, 10, -3 }, { 48485, 10, -4 }, { 41226, 10, -4 }, { 55228, 10, -4 }, { 48493, 10, -4 }, { -55945, 10, -4 }, { -4435, 10, -3 }, { 36682, 10, -4 }, { 70039, 10, -4 }, { -68096, 10, -4 }, { -56501, 10, -4 }, { -68374, 10, -4 }, { -1323, 10, -3 }, { 12941, 10, -4 }, { -32272, 10, -4 }, { -671, 10, -3 }, { 4406, 10, -4 }, { -1941, 10, -4 }, { -24146, 10, -4 }, { -32839, 10, -4 }, { -24304, 10, -4 }, { -36241, 10, -4 }, { -27416, 10, -4 }, { -29171, 10, -4 }, { 2305, 10, -3 }, { 14987, 10, -4 }, { -29215, 10, -4 }, { -15394, 10, -4 }, { 10842, 10, -4 }, { 11264, 10, -4 }, { 35872, 10, -4 }, { 32547, 10, -4 }, { 47311, 10, -4 }, { 55037, 10, -4 }, { 54934, 10, -4 }, { 41535, 10, -4 }, { 56264, 10, -4 }, { -55857, 10, -4 }, { -3518, 10, -3 }, { 31115, 10, -4 }, { 30399, 10, -4 }, { 45353, 10, -4 }, { 75222, 10, -4 }, { 71187, 10, -4 }, { 75089, 10, -4 }, { 45977, 10, -4 }, { -7734, 10, -3 }, { -56719, 10, -4 }, { -77834, 10, -4 } }, y { { 4047, 10, -3 }, { -2998, 10, -4 }, { -3291, 10, -4 }, { -2786, 10, -3 }, { -1572, 10, -4 }, { 4551, 10, -4 }, { 9477, 10, -4 }, { 16553, 10, -4 }, { 2779, 10, -4 }, { 24966, 10, -4 }, { 28599, 10, -4 }, { -76, 10, -2 }, { -464, 10, -4 }, { 31089, 10, -4 }, { -8879, 10, -4 }, { 2955, 10, -3 }, { 13279, 10, -4 }, { -15254, 10, -4 }, { 37874, 10, -4 }, { -12919, 10, -4 }, { 13775, 10, -4 }, { -16653, 10, -4 }, { 1097, 10, -3 }, { -2392, 10, -3 }, { -2079, 10, -4 }, { -14761, 10, -4 }, { -7017, 10, -4 }, { -22568, 10, -4 }, { -36843, 10, -4 }, { -1759, 10, -4 }, { -10764, 10, -4 }, { -26315, 10, -4 }, { -20413, 10, -4 }, { 595, 10, -3 }, { 19973, 10, -4 }, { 1, 10, 0 }, { 28368, 10, -4 }, { 27154, 10, -4 }, { -14884, 10, -4 }, { -469, 10, -3 }, { -609, 10, -3 }, { -17587, 10, -4 }, { 27395, 10, -4 }, { 40362, 10, -4 }, { 2465, 10, -3 }, { 10651, 10, -4 }, { -20043, 10, -4 }, { 39653, 10, -4 }, { 41845, 10, -4 }, { 41826, 10, -4 }, { -10802, 10, -4 }, { 16473, 10, -4 }, { -1173, 10, -3 }, { 10776, 10, -4 }, { 19509, 10, -4 }, { -2399, 10, -4 }, { -11955, 10, -4 }, { -20847, 10, -4 }, { 533, 10, -4 }, { -27267, 10, -4 }, { -43306, 10, -4 }, { -34872, 10, -4 }, { -42674, 10, -4 }, { -10732, 10, -4 }, { -1213, 10, -4 }, { 6914, 10, -4 }, { -33912, 10, -4 }, { -6164, 10, -4 }, { -33831, 10, -4 }, { -2333, 10, -3 } }, z { { -3556, 10, -4 }, { 23668, 10, -4 }, { -20709, 10, -4 }, { 12376, 10, -4 }, { -10388, 10, -4 }, { 2589, 10, -4 }, { 9781, 10, -4 }, { 775, 10, -4 }, { 194, 10, -3 }, { 10704, 10, -4 }, { -6696, 10, -4 }, { 10743, 10, -4 }, { -10971, 10, -4 }, { -2596, 10, -4 }, { 938, 10, -3 }, { 16867, 10, -4 }, { -6144, 10, -4 }, { 4357, 10, -4 }, { -10652, 10, -4 }, { 3192, 10, -4 }, { -47, 10, -4 }, { 9151, 10, -4 }, { -6803, 10, -4 }, { 22, 10, -2 }, { -1974, 10, -4 }, { -7958, 10, -4 }, { 7526, 10, -4 }, { -6877, 10, -4 }, { -4771, 10, -4 }, { -6011, 10, -4 }, { 1791, 10, -4 }, { -12612, 10, -4 }, { -8277, 10, -4 }, { 2018, 10, -3 }, { 10897, 10, -4 }, { -884, 10, -4 }, { 17938, 10, -4 }, { -17559, 10, -4 }, { 12408, 10, -4 }, { -18333, 10, -4 }, { 19832, 10, -4 }, { 9757, 10, -4 }, { 10576, 10, -4 }, { 18655, 10, -4 }, { 26533, 10, -4 }, { -16682, 10, -4 }, { -5083, 10, -4 }, { -8097, 10, -4 }, { -20148, 10, -4 }, { 6068, 10, -4 }, { 29371, 10, -4 }, { 10475, 10, -4 }, { 1849, 10, -3 }, { -17714, 10, -4 }, { -4641, 10, -4 }, { 8989, 10, -4 }, { -15974, 10, -4 }, { -12791, 10, -4 }, { 15343, 10, -4 }, { -1033, 10, -3 }, { 2121, 10, -4 }, { -13518, 10, -4 }, { -8096, 10, -4 }, { -2461, 10, -4 }, { -16891, 10, -4 }, { -1626, 10, -4 }, { 18482, 10, -4 }, { 516, 10, -3 }, { -20448, 10, -4 }, { -12744, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030F63FC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1065696, 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 { 56138, 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 { "10622 236 18044079168860807554", "10692045 39 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urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.09.21" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.68", "10 0.14", "11 0.42", "12 0.42", "13 0.57", "14 -0.28", "15 0.14", "17 -0.29", "18 -0.29", "19 -0.3", "2 -0.68", "20 -0.14", "21 -0.29", "22 -0.29", "23 0.14", "24 0.42", "27 -0.15", "28 -0.15", "3 -0.57", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.68", "40 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.4", "51 0.4", "52 0.15", "53 0.15", "59 0.15", "6 0.06", "60 0.15", "67 0.4", "68 0.15", "69 0.15", "70 0.15", "8 0.14", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source 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