PC-Compounds ::= { { id { id cid 54644055 }, 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 }, element { o, o, o, o, n, 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, 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, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 11, 13, 16, 48, 18, 29, 33, 10, 18, 45, 8, 17, 19, 18, 21, 50, 9, 20, 12, 13, 34, 14, 15, 35, 14, 36, 37, 16, 38, 39, 40, 17, 41, 42, 43, 44, 46, 47, 20, 49, 22, 23, 24, 25, 26, 27, 51, 28, 52, 30, 53, 31, 54, 29, 55, 29, 56, 32, 57, 32, 58, 59, 60, 61, 62 }, order { single, single, single, single, double, 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, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 13, bottom 12, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 14, bottom 15, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 16, bottom 10, below 38, parity counterclockwise, 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 }, conformers { { x { { -12433, 10, -4 }, { -11711, 10, -4 }, { 3815, 10, -3 }, { 94832, 10, -4 }, { 19293, 10, -4 }, { -46079, 10, -4 }, { 39904, 10, -4 }, { -51399, 10, -4 }, { -56683, 10, -4 }, { 9668, 10, -4 }, { -16918, 10, -4 }, { 5882, 10, -4 }, { -2866, 10, -4 }, { -5174, 10, -4 }, { -27657, 10, -4 }, { 29, 10, -3 }, { -3923, 10, -3 }, { 33107, 10, -4 }, { -47804, 10, -4 }, { -54566, 10, -4 }, { 53864, 10, -4 }, { -58798, 10, -4 }, { 58922, 10, -4 }, { 62575, 10, -4 }, { -51484, 10, -4 }, { -70242, 10, -4 }, { 7269, 10, -3 }, { 76342, 10, -4 }, { 81399, 10, -4 }, { -55613, 10, -4 }, { -74371, 10, -4 }, { -67057, 10, -4 }, { 103168, 10, -4 }, { 14364, 10, -4 }, { -21118, 10, -4 }, { 14637, 10, -4 }, { 2483, 10, -4 }, { -7647, 10, -4 }, { -8446, 10, -4 }, { -108, 10, -3 }, { -31301, 10, -4 }, { 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{ -41651, 10, -4 }, { -368, 10, -3 }, { 22557, 10, -4 }, { 14931, 10, -4 }, { 22458, 10, -4 }, { 9776, 10, -4 }, { 1101, 10, -4 }, { 31283, 10, -4 }, { 38091, 10, -4 }, { 3753, 10, -3 }, { 43622, 10, -4 }, { -1156, 10, -4 }, { 15948, 10, -4 }, { -6298, 10, -4 }, { 27066, 10, -4 }, { 37515, 10, -4 }, { 1578, 10, -4 }, { 3295, 10, -4 }, { -15242, 10, -4 }, { -30536, 10, -4 }, { 1225, 10, -3 }, { -20983, 10, -4 }, { -12681, 10, -4 }, { -34221, 10, -4 }, { 8699, 10, -4 }, { -44248, 10, -4 }, { -36128, 10, -4 }, { -51986, 10, -4 }, { -7178, 10, -4 }, { 2298, 10, -4 }, { 2236, 10, -4 } }, z { { -9239, 10, -4 }, { -30536, 10, -4 }, { 129, 10, -4 }, { 3313, 10, -4 }, { -832, 10, -4 }, { -249, 10, -4 }, { 328, 10, -4 }, { 12072, 10, -4 }, { 1455, 10, -3 }, { -14, 10, -2 }, { 3933, 10, -4 }, { 12749, 10, -4 }, { -9354, 10, -4 }, { 1235, 10, -3 }, { 2641, 10, -4 }, { -23995, 10, -4 }, { -6139, 10, -4 }, { -93, 10, -4 }, { -5991, 10, -4 }, { 3586, 10, -4 }, { 1093, 10, -4 }, { 2401, 10, -4 }, { 1413, 10, -4 }, { 1522, 10, -4 }, { -5446, 10, -4 }, { 9081, 10, -4 }, { 2162, 10, -4 }, { 227, 10, -3 }, { 2592, 10, -4 }, { -6613, 10, -4 }, { 7915, 10, -4 }, { 67, 10, -4 }, { 3721, 10, -4 }, { -6378, 10, -4 }, { 86, 10, -2 }, { 17976, 10, -4 }, { 18602, 10, -4 }, { -4965, 10, -4 }, { 22532, 10, -4 }, { 7959, 10, -4 }, { 1257, 10, -3 }, { -2028, 10, -4 }, { -25017, 10, -4 }, { -28998, 10, -4 }, { -192, 10, -4 }, { -16236, 10, -4 }, { -6858, 10, -4 }, { -39836, 10, -4 }, { -15932, 10, -4 }, { 41, 10, -4 }, { 1084, 10, -4 }, { 1314, 10, -4 }, { -10692, 10, -4 }, { 15223, 10, -4 }, { 2407, 10, -4 }, { 257, 10, -3 }, { -12701, 10, -4 }, { 1311, 10, -3 }, { -838, 10, -4 }, { 4288, 10, -4 }, { 12709, 10, -4 }, { -5455, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341CD5700000001" }, { 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 { 84289, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5588, 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 { "10100884 174 18334575788943704274", "10190206 1 12757142463816347279", "10391435 84 18338504292306993953", "10533779 1 10447665560832732747", "11103572 155 18267019449707635102", "11135609 99 18411419540127662637", "11497681 19 18260548948368596244", "117089 54 18336549442833753747", "12013929 27 18187083974893860478", "12522641 126 18115874173415393220", "12522641 68 17174315899041381349", "12643181 29 18410572865178090089", "12838863 1 17987509477181819039", "12895837 130 8214148439478109737", "13165053 68 18265054811918511340", 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release "2019.06.18" }, value fval { 1340828, 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 { 3495, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 45, 32, 78, 40, 15, 23, 34, 27, 43, 50, 71, 51, 73, 66, 16, 82, 53, 63, 20, 9, 56, 33, 37, 24, 67, 5, 22, 57, 26, 62, 8, 7, 11, 39, 54, 59, 10, 77, 69, 47, 68, 31, 2, 52, 70, 81, 6, 41, 58, 36, 29, 60, 28, 72, 18, 14, 46, 65, 4, 61, 48, 19, 13, 25, 21, 64, 42, 80, 17, 76, 30, 3, 35, 38, 12, 75, 49, 74, 79, 55, 44 } } } } }, 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 { "43", "1 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19 20 rings", "6 1 10 11 12 13 14 rings", "6 21 23 24 27 28 29 rings", "6 22 25 26 30 31 32 rings" } } }, count { heavy-atom 33, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }