PC-Compounds ::= { { id { id cid 444679 }, 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 }, element { 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 21, 62, 3, 4, 6, 12, 7, 8, 30, 10, 13, 31, 7, 9, 11, 32, 11, 33, 34, 16, 10, 35, 36, 14, 15, 17, 37, 38, 39, 40, 41, 42, 43, 22, 23, 44, 18, 19, 20, 45, 46, 18, 47, 48, 49, 50, 51, 21, 52, 53, 21, 54, 55, 56, 57, 58, 59, 24, 60, 25, 61, 26, 27, 63, 28, 29, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, order { 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, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 4, bottom 6, below 12, parity clockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 8, bottom 7, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 2, top 13, bottom 10, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 7, top 9, bottom 11, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 15, bottom 14, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 23, bottom 22, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 1, top 20, bottom 19, below 56, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 24, top 26, bottom 27, below 63, parity clockwise, type tetrahedral }, planar { left 23, ltop 13, lbottom 60, right 24, rtop 61, rbottom 25, 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, 71, 72, 73 }, conformers { { x { { 82914, 10, -4 }, { -409, 10, -3 }, { 3535, 10, -4 }, { -18282, 10, -4 }, { 25562, 10, -4 }, { 2259, 10, -4 }, { 18187, 10, -4 }, { -5546, 10, -4 }, { 40347, 10, -4 }, { -19812, 10, -4 }, { 1712, 10, -3 }, { -3888, 10, -4 }, { -29707, 10, -4 }, { 46685, 10, -4 }, { 48864, 10, -4 }, { 24832, 10, -4 }, { 40525, 10, -4 }, { 39177, 10, -4 }, { 61689, 10, -4 }, { 63885, 10, -4 }, { 69018, 10, -4 }, { -27707, 10, -4 }, { -4291, 10, -3 }, { -52921, 10, -4 }, { -66103, 10, -4 }, { -78031, 10, -4 }, { -67372, 10, -4 }, { -76752, 10, -4 }, { -91479, 10, -4 }, { 3348, 10, -4 }, { -18279, 10, -4 }, { 26502, 10, -4 }, { 1366, 10, -4 }, { -2473, 10, -4 }, { -4042, 10, -4 }, { -3786, 10, -4 }, { -25435, 10, -4 }, { -25097, 10, -4 }, { 17539, 10, -4 }, { 21464, 10, -4 }, { 6254, 10, -4 }, { -9627, 10, -4 }, { -8101, 10, -4 }, { -3008, 10, -3 }, { 47287, 10, -4 }, { 45517, 10, -4 }, { 19761, 10, -4 }, { 50341, 10, -4 }, { 33332, 10, -4 }, { 38148, 10, -4 }, { 43751, 10, -4 }, { 65239, 10, -4 }, { 64533, 10, -4 }, { 66262, 10, -4 }, { 69178, 10, -4 }, { 67793, 10, -4 }, { -24273, 10, -4 }, { -37157, 10, -4 }, { -20829, 10, -4 }, { -44188, 10, -4 }, { -51664, 10, -4 }, { 87447, 10, -4 }, { -6599, 10, -3 }, { -78265, 10, -4 }, { -75775, 10, -4 }, { -58366, 10, -4 }, { -6886, 10, -3 }, { -8544, 10, -3 }, { -76056, 10, -4 }, { -679, 10, -2 }, { -91572, 10, -4 }, { -99705, 10, -4 }, { -93651, 10, -4 } }, y { { -1008, 10, -4 }, { 3344, 10, -4 }, { -8635, 10, -4 }, { 418, 10, -4 }, { 4475, 10, -4 }, { 16164, 10, -4 }, { -8657, 10, -4 }, { -20553, 10, -4 }, { 5101, 10, -4 }, { -14868, 10, -4 }, { 17125, 10, -4 }, { 3554, 10, -4 }, { 8223, 10, -4 }, { -8829, 10, -4 }, { 1407, 10, -3 }, { -19687, 10, -4 }, { 11093, 10, -4 }, { -19959, 10, -4 }, { -9698, 10, -4 }, { 13556, 10, -4 }, { -798, 10, -4 }, { 23282, 10, -4 }, { 3995, 10, -4 }, { -1431, 10, -4 }, { -5793, 10, -4 }, { 1972, 10, -4 }, { -20964, 10, -4 }, { 17126, 10, -4 }, { -2619, 10, -4 }, { -7649, 10, -4 }, { 2473, 10, -4 }, { 4534, 10, -4 }, { 16385, 10, -4 }, { 25254, 10, -4 }, { -28808, 10, -4 }, { -24451, 10, -4 }, { -17583, 10, -4 }, { -19158, 10, -4 }, { 19309, 10, -4 }, { 25837, 10, -4 }, { 2716, 10, -4 }, { -4693, 10, -4 }, { 12866, 10, -4 }, { 6256, 10, -4 }, { 1097, 10, -3 }, { 24496, 10, -4 }, { -29168, 10, -4 }, { 10233, 10, -4 }, { 6011, 10, -4 }, { 21786, 10, -4 }, { -29743, 10, -4 }, { -20018, 10, -4 }, { -6888, 10, -4 }, { 18031, 10, -4 }, { 19682, 10, -4 }, { -4804, 10, -4 }, { 25817, 10, -4 }, { 28639, 10, -4 }, { 27375, 10, -4 }, { 5488, 10, -4 }, { -2931, 10, -4 }, { 4661, 10, -4 }, { -3781, 10, -4 }, { 35, 10, -4 }, { -2497, 10, -3 }, { -26127, 10, -4 }, { -23628, 10, -4 }, { 22341, 10, -4 }, { 19688, 10, -4 }, { 21108, 10, -4 }, { -1749, 10, -4 }, { 3451, 10, -4 }, { -13009, 10, -4 } }, z { { 2586, 10, -4 }, { -998, 10, -4 }, { 5002, 10, -4 }, { 4455, 10, -4 }, { 429, 10, -3 }, { 4647, 10, -4 }, { 1505, 10, -4 }, { 1835, 10, -4 }, { -1705, 10, -4 }, { 2834, 10, -4 }, { 863, 10, -4 }, { -16484, 10, -4 }, { -1888, 10, -4 }, { -2857, 10, -4 }, { 7756, 10, -4 }, { -2258, 10, -4 }, { -15993, 10, -4 }, { -3222, 10, -4 }, { -4297, 10, -4 }, { 5066, 10, -4 }, { 569, 10, -3 }, { -24, 10, -4 }, { 4085, 10, -4 }, { -3017, 10, -4 }, { 2995, 10, -4 }, { -3278, 10, -4 }, { 1178, 10, -4 }, { -1314, 10, -4 }, { 2548, 10, -4 }, { 15993, 10, -4 }, { 1528, 10, -3 }, { 15268, 10, -4 }, { 15584, 10, -4 }, { 945, 10, -4 }, { 8873, 10, -4 }, { -8258, 10, -4 }, { -6175, 10, -4 }, { 11423, 10, -4 }, { -9847, 10, -4 }, { 5913, 10, -4 }, { -20512, 10, -4 }, { -20836, 10, -4 }, { -20405, 10, -4 }, { -12678, 10, -4 }, { 18176, 10, -4 }, { 7122, 10, -4 }, { -3689, 10, -4 }, { -20782, 10, -4 }, { -22521, 10, -4 }, { -15934, 10, -4 }, { -4334, 10, -4 }, { -3101, 10, -4 }, { -1452, 10, -3 }, { -4662, 10, -4 }, { 12468, 10, -4 }, { 15828, 10, -4 }, { 1006, 10, -3 }, { -16, 10, -2 }, { -7457, 10, -4 }, { 14785, 10, -4 }, { -13718, 10, -4 }, { 9058, 10, -4 }, { 13796, 10, -4 }, { -14089, 10, -4 }, { 6932, 10, -4 }, { 4708, 10, -4 }, { -9347, 10, -4 }, { -5477, 10, -4 }, { 9314, 10, -4 }, { -6371, 10, -4 }, { 13464, 10, -4 }, { -1394, 10, -4 }, { -107, 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 "0006C90700000001" }, { 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 { 861595, 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 { 45768, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value 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"2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1234506, 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 { 3351, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 9, 12, 10, 13, 5, 8, 11, 7, 4, 3, 2 } } } } }, 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 { "19", "1 -0.68", "13 0.14", "14 -0.28", "16 -0.15", "18 -0.15", "19 0.14", "21 0.28", "23 -0.29", "24 -0.29", "25 0.14", "3 0.14", "47 0.15", "5 0.14", "51 0.15", "60 0.15", "61 0.15", "62 0.4", "7 -0.28", "9 0.14" } }, { urn { label 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