PC-Compounds ::= { { id { id cid 68297621 }, 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 }, element { s, o, o, o, 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, 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, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 39, 39, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45 }, aid2 { 24, 27, 12, 14, 13, 15, 17, 41, 23, 42, 36, 43, 37, 44, 38, 45, 24, 28, 11, 12, 46, 47, 13, 48, 49, 50, 51, 52, 53, 17, 18, 20, 23, 19, 22, 24, 19, 22, 54, 55, 21, 56, 25, 29, 57, 26, 26, 58, 59, 28, 32, 33, 31, 60, 31, 34, 35, 61, 39, 64, 40, 65, 37, 62, 36, 63, 38, 38, 40, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, order { 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, single, double, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 29, ltop 21, lbottom 60, right 31, rtop 30, rbottom 61, parity any, 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 }, conformers { { x { { -11298, 10, -4 }, { -47799, 10, -4 }, { -28552, 10, -4 }, { -45457, 10, -4 }, { -31854, 10, -4 }, { 53447, 10, -4 }, { 71017, 10, -4 }, { 74199, 10, -4 }, { -23418, 10, -4 }, { -45081, 10, -4 }, { -43701, 10, -4 }, { -40074, 10, -4 }, { -29163, 10, -4 }, { -41494, 10, -4 }, { -1842, 10, -3 }, { -28613, 10, -4 }, { -40335, 10, -4 }, { -36212, 10, -4 }, { -33896, 10, -4 }, { -6345, 10, -4 }, { 4038, 10, -4 }, { -2977, 10, -3 }, { -20112, 10, -4 }, { -21952, 10, -4 }, { 2346, 10, -4 }, { -9728, 10, -4 }, { -8155, 10, -4 }, { -15567, 10, -4 }, { 16627, 10, -4 }, { 38484, 10, -4 }, { 25811, 10, -4 }, { 264, 10, -4 }, { -14498, 10, -4 }, { 48914, 10, -4 }, { 4005, 10, -3 }, { 52045, 10, -4 }, { 60909, 10, -4 }, { 62474, 10, -4 }, { 1141, 10, -4 }, { -6136, 10, -4 }, { -4385, 10, -3 }, { -32757, 10, -4 }, { 58624, 10, -4 }, { 68596, 10, -4 }, { 75252, 10, -4 }, { -55684, 10, -4 }, { -39612, 10, -4 }, { -47821, 10, -4 }, { -49688, 10, -4 }, { -41645, 10, -4 }, { -29332, 10, -4 }, { -23262, 10, -4 }, { -25209, 10, -4 }, { -37165, 10, -4 }, { -32711, 10, -4 }, { -4667, 10, -4 }, { -26144, 10, -4 }, { 10213, 10, -4 }, { -10316, 10, -4 }, { 18392, 10, -4 }, { 24112, 10, -4 }, { 47175, 10, -4 }, { 32086, 10, -4 }, { 5975, 10, -4 }, { -20138, 10, -4 }, { 76, 10, -2 }, { -5327, 10, -4 }, { -48501, 10, -4 }, { -33286, 10, -4 }, { -49136, 10, -4 }, { -42753, 10, -4 }, { -25579, 10, -4 }, { -3191, 10, -3 }, { 51977, 10, -4 }, { 68668, 10, -4 }, { 59216, 10, -4 }, { 66963, 10, -4 }, { 6049, 10, -3 }, { 77674, 10, -4 }, { 8514, 10, -3 }, { 67665, 10, -4 }, { 74223, 10, -4 } }, y { { -44282, 10, -4 }, { 9689, 10, -4 }, { 42367, 10, -4 }, { 5997, 10, -4 }, { 39875, 10, -4 }, { 10955, 10, -4 }, { -1014, 10, -4 }, { 1126, 10, -4 }, { -40377, 10, -4 }, { 32494, 10, -4 }, { 37399, 10, -4 }, { 18206, 10, -4 }, { 37583, 10, -4 }, { -1379, 10, -4 }, { 37506, 10, -4 }, { -23993, 10, -4 }, { -3198, 10, -4 }, { -10868, 10, -4 }, { -14506, 10, -4 }, { 3378, 10, -3 }, { 28817, 10, -4 }, { -22174, 10, -4 }, { 3627, 10, -3 }, { -35689, 10, -4 }, { 27581, 10, -4 }, { 31309, 10, -4 }, { -55433, 10, -4 }, { -51703, 10, -4 }, { 24936, 10, -4 }, { 126, 10, -2 }, { 1667, 10, -3 }, { -6667, 10, -3 }, { -59515, 10, -4 }, { 7655, 10, -4 }, { 13693, 10, -4 }, { 9839, 10, -4 }, { 3801, 10, -4 }, { 4891, 10, -4 }, { -74228, 10, -4 }, { -70715, 10, -4 }, { 3387, 10, -4 }, { 38296, 10, -4 }, { 23279, 10, -4 }, { -1804, 10, -4 }, { -12452, 10, -4 }, { 32954, 10, -4 }, { 39106, 10, -4 }, { 47539, 10, -4 }, { 31308, 10, -4 }, { 15078, 10, -4 }, { 17386, 10, -4 }, { 4418, 10, -3 }, { 27394, 10, -4 }, { -964, 10, -3 }, { -16324, 10, -4 }, { 3494, 10, -3 }, { -29296, 10, -4 }, { 23983, 10, -4 }, { 3012, 10, -3 }, { 29347, 10, -4 }, { 12206, 10, -4 }, { 7036, 10, -4 }, { 17288, 10, -4 }, { -69473, 10, -4 }, { -5686, 10, -3 }, { -82965, 10, -4 }, { -76713, 10, -4 }, { 11713, 10, -4 }, { 3272, 10, -4 }, { -5709, 10, -4 }, { 4163, 10, -3 }, { 44694, 10, -4 }, { 27779, 10, -4 }, { 31569, 10, -4 }, { 25116, 10, -4 }, { 22592, 10, -4 }, { 81, 10, -2 }, { -8798, 10, -4 }, { -5845, 10, -4 }, { -139, 10, -2 }, { -14739, 10, -4 }, { -19233, 10, -4 } }, z { { -14068, 10, -4 }, { -24119, 10, -4 }, { 1336, 10, -4 }, { 3375, 10, -4 }, { 2887, 10, -3 }, { -29088, 10, -4 }, { 13826, 10, -4 }, { -13604, 10, -4 }, { 8361, 10, -4 }, { -30901, 10, -4 }, { -16531, 10, -4 }, { -32468, 10, -4 }, { -12028, 10, -4 }, { -19054, 10, -4 }, { 9189, 10, -4 }, { -9004, 10, -4 }, { -5273, 10, -4 }, { -27809, 10, -4 }, { -248, 10, -4 }, { 3282, 10, -4 }, { 11164, 10, -4 }, { -22784, 10, -4 }, { 2298, 10, -3 }, { -381, 10, -3 }, { 24955, 10, -4 }, { 30861, 10, -4 }, { -1297, 10, -4 }, { 9956, 10, -4 }, { 4999, 10, -4 }, { 4219, 10, -4 }, { 1054, 10, -3 }, { -1241, 10, -4 }, { 21667, 10, -4 }, { 12052, 10, -4 }, { -9599, 10, -4 }, { -15584, 10, -4 }, { 6065, 10, -4 }, { -7752, 10, -4 }, { 10477, 10, -4 }, { 21794, 10, -4 }, { 17306, 10, -4 }, { 43018, 10, -4 }, { -34067, 10, -4 }, { 27861, 10, -4 }, { -17826, 10, -4 }, { -33662, 10, -4 }, { -37715, 10, -4 }, { -15753, 10, -4 }, { -9656, 10, -4 }, { -42861, 10, -4 }, { -30471, 10, -4 }, { -18492, 10, -4 }, { -12564, 10, -4 }, { -38564, 10, -4 }, { 10382, 10, -4 }, { -7395, 10, -4 }, { -30132, 10, -4 }, { 31522, 10, -4 }, { 41626, 10, -4 }, { -4772, 10, -4 }, { 20299, 10, -4 }, { 22746, 10, -4 }, { -16055, 10, -4 }, { -10038, 10, -4 }, { 30565, 10, -4 }, { 10733, 10, -4 }, { 30817, 10, -4 }, { 22688, 10, -4 }, { 20201, 10, -4 }, { 20357, 10, -4 }, { 45998, 10, -4 }, { 48262, 10, -4 }, { 45963, 10, -4 }, { -31437, 10, -4 }, { -30124, 10, -4 }, { -44963, 10, -4 }, { 32245, 10, -4 }, { 30177, 10, -4 }, { 32465, 10, -4 }, { -22263, 10, -4 }, { -25376, 10, -4 }, { -9295, 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 "0412239500000017" }, { 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 { 1883497, 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 { 6607, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist 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1896548, 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 { 4922, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 23, 48, 18, 19, 42, 65, 10, 55, 2, 5, 58, 52, 43, 12, 1, 17, 44, 7, 63, 56, 4, 14, 50, 32, 15, 69, 9, 45, 67, 70, 51, 24, 54, 60, 61, 37, 22, 38, 62, 41, 34, 3, 30, 64, 21, 26, 27, 46, 25, 47, 28, 16, 8, 57, 66, 40, 53, 59, 6, 20, 35, 29, 13, 11, 31, 33, 39, 49, 36, 68 } } } } }, 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 { "57", "1 -0.08", "12 0.28", "13 0.28", "14 0.08", "15 0.08", "16 0.05", "17 0.08", "18 -0.15", 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