PC-Compounds ::= { { id { id cid 73568 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 32, 32, 33, 34, 34, 35, 36, 36, 37, 39, 41, 41, 42, 42, 43, 44 }, aid2 { 21, 23, 19, 25, 20, 53, 22, 54, 23, 28, 24, 29, 25, 28, 29, 33, 59, 35, 60, 37, 61, 38, 62, 39, 63, 40, 64, 43, 65, 44, 66, 45, 67, 20, 22, 46, 21, 47, 24, 48, 23, 49, 50, 51, 52, 26, 27, 32, 30, 33, 34, 31, 31, 35, 36, 37, 55, 38, 41, 42, 39, 40, 56, 38, 40, 44, 57, 43, 58, 45, 45 }, order { single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, double, single, double, single, single, single, double, double, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, double } }, stereo { tetrahedral { center 19, above 2, top 20, bottom 22, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 3, top 19, bottom 21, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 1, top 20, bottom 24, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 4, top 23, bottom 19, below 49, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 1, top 5, bottom 22, below 50, parity clockwise, 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 }, conformers { { x { { -16396, 10, -4 }, { 1583, 10, -4 }, { 8309, 10, -4 }, { -13264, 10, -4 }, { -2654, 10, -3 }, { 10675, 10, -4 }, { 24441, 10, -4 }, { -39331, 10, -4 }, { 4129, 10, -4 }, { 24068, 10, -4 }, { 46881, 10, -4 }, { -10285, 10, -4 }, { 4888, 10, -4 }, { 66347, 10, -4 }, { 59615, 10, -4 }, { -24831, 10, -4 }, { -67358, 10, -4 }, { -49695, 10, -4 }, { 1378, 10, -4 }, { 6573, 10, -4 }, { -3069, 10, -4 }, { -13069, 10, -4 }, { -22111, 10, -4 }, { -2888, 10, -4 }, { 13545, 10, -4 }, { 11402, 10, -4 }, { 19299, 10, -4 }, { -35152, 10, -4 }, { 12458, 10, -4 }, { 29603, 10, -4 }, { 26487, 10, -4 }, { 152, 10, -3 }, { 16903, 10, -4 }, { -39004, 10, -4 }, { 43194, 10, -4 }, { 36521, 10, -4 }, { -651, 10, -4 }, { 7036, 10, -4 }, { 5323, 10, -3 }, { 49895, 10, -4 }, { -51462, 10, -4 }, { -30007, 10, -4 }, { -33624, 10, -4 }, { -55081, 10, -4 }, { -46162, 10, -4 }, { 7628, 10, -4 }, { 1645, 10, -3 }, { 152, 10, -4 }, { -17232, 10, -4 }, { -31102, 10, -4 }, { -8474, 10, -4 }, { -753, 10, -3 }, { 14628, 10, -4 }, { -7812, 10, -4 }, { -44, 10, -2 }, { 33884, 10, -4 }, { -58412, 10, -4 }, { -20191, 10, -4 }, { 28756, 10, -4 }, { 55696, 10, -4 }, { -14627, 10, -4 }, { -2321, 10, -4 }, { 67119, 10, -4 }, { 55444, 10, -4 }, { -16094, 10, -4 }, { -72152, 10, -4 }, { -4229, 10, -3 } }, y { { -37768, 10, -4 }, { -14034, 10, -4 }, { -49225, 10, -4 }, { -46179, 10, -4 }, { -18356, 10, -4 }, { -1594, 10, -3 }, { -12749, 10, -4 }, { -25267, 10, -4 }, { 6035, 10, -4 }, { 35804, 10, -4 }, { 18098, 10, -4 }, { 32541, 10, -4 }, { 47634, 10, -4 }, { 7349, 10, -4 }, { -8333, 10, -4 }, { 30493, 10, -4 }, { 17551, 10, -4 }, { 37414, 10, -4 }, { -28383, 10, -4 }, { -35255, 10, -4 }, { -33905, 10, -4 }, { -32659, 10, -4 }, { -31718, 10, -4 }, { -20344, 10, -4 }, { -7751, 10, -4 }, { 6734, 10, -4 }, { 14209, 10, -4 }, { -16557, 10, -4 }, { -2558, 10, -4 }, { 824, 10, -3 }, { 216, 10, -4 }, { 12942, 10, -4 }, { 28056, 10, -4 }, { -2267, 10, -4 }, { 10542, 10, -4 }, { -5335, 10, -4 }, { 26653, 10, -4 }, { 34208, 10, -4 }, { 5016, 10, -4 }, { -2909, 10, -4 }, { 889, 10, -4 }, { 7419, 10, -4 }, { 20844, 10, -4 }, { 14314, 10, -4 }, { 24291, 10, -4 }, { -31181, 10, -4 }, { -31427, 10, -4 }, { -41307, 10, -4 }, { -26372, 10, -4 }, { -37638, 10, -4 }, { -12837, 10, -4 }, { -21274, 10, -4 }, { -50078, 10, -4 }, { -46641, 10, -4 }, { 7098, 10, -4 }, { -1147, 10, -3 }, { -6896, 10, -4 }, { 4884, 10, -4 }, { 30352, 10, -4 }, { 15353, 10, -4 }, { 25748, 10, -4 }, { 50092, 10, -4 }, { 15663, 10, -4 }, { -1351, 10, -3 }, { 26364, 10, -4 }, { 9377, 10, -4 }, { 42864, 10, -4 } }, z { { 413, 10, -3 }, { -15378, 10, -4 }, { -6838, 10, -4 }, { -24435, 10, -4 }, { -5348, 10, -4 }, { 1637, 10, -3 }, { -18966, 10, -4 }, { 125, 10, -2 }, { 19803, 10, -4 }, { 3742, 10, -4 }, { -10685, 10, -4 }, { -29133, 10, -4 }, { -11634, 10, -4 }, { 5179, 10, -4 }, { 26927, 10, -4 }, { -511, 10, -4 }, { 17303, 10, -4 }, { 953, 10, -3 }, { -16929, 10, -4 }, { -4256, 10, -4 }, { 7647, 10, -4 }, { -19878, 10, -4 }, { -7527, 10, -4 }, { 14838, 10, -4 }, { -16762, 10, -4 }, { -14835, 10, -4 }, { -5834, 10, -4 }, { 503, 10, -3 }, { 17534, 10, -4 }, { 2881, 10, -4 }, { 14059, 10, -4 }, { -22621, 10, -4 }, { -4978, 10, -4 }, { 6222, 10, -4 }, { 113, 10, -4 }, { 22092, 10, -4 }, { -21514, 10, -4 }, { -12718, 10, -4 }, { 8114, 10, -4 }, { 19074, 10, -4 }, { 11248, 10, -4 }, { 2266, 10, -4 }, { 3381, 10, -4 }, { 12363, 10, -4 }, { 843, 10, -3 }, { -25514, 10, -4 }, { -1512, 10, -4 }, { 15094, 10, -4 }, { -27842, 10, -4 }, { -9699, 10, -4 }, { 9278, 10, -4 }, { 24721, 10, -4 }, { -14179, 10, -4 }, { -32472, 10, -4 }, { -2963, 10, -3 }, { 30675, 10, -4 }, { 14274, 10, -4 }, { -1609, 10, -4 }, { 10249, 10, -4 }, { -13699, 10, -4 }, { -34573, 10, -4 }, { -17689, 10, -4 }, { 219, 10, -4 }, { 34026, 10, -4 }, { -1416, 10, -4 }, { 19496, 10, -4 }, { 6345, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00011F6000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 154575, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 106637, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype 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{ urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 13, 15, 14, 6, 16, 5, 7, 8, 3, 4, 9, 10, 11, 2, 17, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "58", "1 -0.56", "10 -0.53", "11 -0.53", "12 -0.53", "13 -0.53", "14 -0.53", "15 -0.53", "16 -0.53", "17 -0.53", "18 -0.53", "19 0.28", "2 -0.43", "20 0.28", "21 0.28", "22 0.28", "23 0.56", "24 0.28", "25 0.63", "26 0.09", "28 0.63", "29 0.63", "3 -0.68", "31 0.09", "32 -0.15", "33 0.08", "34 0.09", "35 0.08", "36 -0.15", "37 0.08", "38 0.08", "39 0.08", "4 -0.68", "40 0.08", "41 -0.15", "42 -0.15", "43 0.08", "44 0.08", "45 0.08", "5 -0.43", "53 0.4", "54 0.4", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.45", "6 -0.43", "60 0.45", "61 0.45", "62 0.45", "63 0.45", "64 0.45", "65 0.45", "66 0.45", "67 0.45", "7 -0.57", "8 -0.57", "9 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