PC-Compounds ::= { { id { id cid 71760446 }, 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 }, element { o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39 }, aid2 { 8, 16, 14, 21, 73, 9, 11, 14, 10, 23, 24, 13, 20, 25, 8, 9, 12, 40, 10, 41, 42, 43, 44, 45, 21, 22, 46, 47, 48, 49, 14, 15, 17, 18, 19, 50, 51, 19, 27, 20, 26, 28, 29, 52, 53, 54, 55, 56, 30, 57, 58, 59, 60, 61, 62, 63, 64, 31, 65, 32, 66, 34, 68, 33, 67, 35, 36, 33, 69, 34, 70, 71, 72, 37, 74, 38, 75, 39, 76, 39, 77, 78 }, order { 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, single, single, single, single, double, single, single, single, single, single, single, double, 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, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 12, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 10, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 22, bottom 21, below 46, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 4329, 10, -4 }, { 15604, 10, -4 }, { 419, 10, -3 }, { 338, 10, -3 }, { -31605, 10, -4 }, { 33202, 10, -4 }, { -10893, 10, -4 }, { -7812, 10, -4 }, { 559, 10, -4 }, { -19443, 10, -4 }, { -6938, 10, -4 }, { -13636, 10, -4 }, { 25096, 10, -4 }, { 1459, 10, -3 }, { 29489, 10, -4 }, { 9431, 10, -4 }, { 23389, 10, -4 }, { 4034, 10, -3 }, { 13857, 10, -4 }, { 42407, 10, -4 }, { -118, 10, -3 }, { -13112, 10, -4 }, { -43452, 10, -4 }, { -31628, 10, -4 }, { 3256, 10, -3 }, { 48633, 10, -4 }, { 27248, 10, -4 }, { 8388, 10, -4 }, { 52341, 10, -4 }, { -55696, 10, -4 }, { 58605, 10, -4 }, { 21664, 10, -4 }, { 60411, 10, -4 }, { 12228, 10, -4 }, { -58891, 10, -4 }, { -63844, 10, -4 }, { -70236, 10, -4 }, { -7519, 10, -3 }, { -78385, 10, -4 }, { -19932, 10, -4 }, { -5899, 10, -4 }, { 9458, 10, -4 }, { -1964, 10, -4 }, { -17189, 10, -4 }, { -20558, 10, -4 }, { -14724, 10, -4 }, { -5336, 10, -4 }, { -15067, 10, -4 }, { -2277, 10, -3 }, { 18203, 10, -4 }, { 2337, 10, -4 }, { -9147, 10, -4 }, { 6663, 10, -4 }, { -634, 10, -3 }, { -17073, 10, -4 }, { -21558, 10, -4 }, { -45288, 10, -4 }, { -42015, 10, -4 }, { -22074, 10, -4 }, { -33693, 10, -4 }, { -3909, 10, -3 }, { 26976, 10, -4 }, { 4272, 10, -3 }, { 27739, 10, -4 }, { 47349, 10, -4 }, { 34624, 10, -4 }, { 53811, 10, -4 }, { 1033, 10, -4 }, { 65002, 10, -4 }, { 24685, 10, -4 }, { 68211, 10, -4 }, { 7867, 10, -4 }, { 7556, 10, -4 }, { -52611, 10, -4 }, { -61537, 10, -4 }, { -7272, 10, -3 }, { -81546, 10, -4 }, { -87219, 10, -4 } }, y { { -9166, 10, -4 }, { 12344, 10, -4 }, { 46561, 10, -4 }, { 19288, 10, -4 }, { -10562, 10, -4 }, { 16345, 10, -4 }, { 941, 10, -3 }, { -5366, 10, -4 }, { 19042, 10, -4 }, { -14617, 10, -4 }, { 25208, 10, -4 }, { 11191, 10, -4 }, { 8322, 10, -4 }, { 13374, 10, -4 }, { -4718, 10, -4 }, { -22162, 10, -4 }, { -16125, 10, -4 }, { -4505, 10, -4 }, { -24266, 10, -4 }, { 8826, 10, -4 }, { 36639, 10, -4 }, { 14498, 10, -4 }, { -15506, 10, -4 }, { -15374, 10, -4 }, { 30831, 10, -4 }, { -14374, 10, -4 }, { -18948, 10, -4 }, { -35099, 10, -4 }, { 12811, 10, -4 }, { -7346, 10, -4 }, { -10546, 10, -4 }, { -29717, 10, -4 }, { 2851, 10, -4 }, { -37779, 10, -4 }, { 3768, 10, -4 }, { -10899, 10, -4 }, { 11329, 10, -4 }, { -3338, 10, -4 }, { 7776, 10, -4 }, { 12599, 10, -4 }, { -586, 10, -3 }, { 16393, 10, -4 }, { 29324, 10, -4 }, { -25073, 10, -4 }, { -14582, 10, -4 }, { 29396, 10, -4 }, { 7472, 10, -4 }, { 21781, 10, -4 }, { 6028, 10, -4 }, { -23609, 10, -4 }, { -29823, 10, -4 }, { 4132, 10, -3 }, { 33556, 10, -4 }, { 10293, 10, -4 }, { 6334, 10, -4 }, { 18755, 10, -4 }, { -26173, 10, -4 }, { -1482, 10, -3 }, { -13827, 10, -4 }, { -26129, 10, -4 }, { -10038, 10, -4 }, { 33778, 10, -4 }, { 34846, 10, -4 }, { 34636, 10, -4 }, { -24865, 10, -4 }, { -12762, 10, -4 }, { 23215, 10, -4 }, { -41587, 10, -4 }, { -18123, 10, -4 }, { -31808, 10, -4 }, { 5614, 10, -4 }, { -46186, 10, -4 }, { 53747, 10, -4 }, { 6668, 10, -4 }, { -19583, 10, -4 }, { 19988, 10, -4 }, { -6116, 10, -4 }, { 13662, 10, -4 } }, z { { -1426, 10, -3 }, { 25443, 10, -4 }, { 15148, 10, -4 }, { 7031, 10, -4 }, { -4493, 10, -4 }, { -3132, 10, -4 }, { -1141, 10, -3 }, { -7688, 10, -4 }, { -7437, 10, -4 }, { -11342, 10, -4 }, { 15493, 10, -4 }, { -26424, 10, -4 }, { 4577, 10, -4 }, { 13206, 10, -4 }, { 2783, 10, -4 }, { -11367, 10, -4 }, { 9399, 10, -4 }, { -6501, 10, -4 }, { 295, 10, -3 }, { -10041, 10, -4 }, { 23823, 10, -4 }, { 24394, 10, -4 }, { -11565, 10, -4 }, { 935, 10, -3 }, { -3522, 10, -4 }, { -12228, 10, -4 }, { 22606, 10, -4 }, { 10051, 10, -4 }, { -19056, 10, -4 }, { -8377, 10, -4 }, { -21267, 10, -4 }, { 29463, 10, -4 }, { -24619, 10, -4 }, { 23195, 10, -4 }, { -16175, 10, -4 }, { 2372, 10, -4 }, { -13224, 10, -4 }, { 5323, 10, -4 }, { -2476, 10, -4 }, { -6089, 10, -4 }, { 3056, 10, -4 }, { -13162, 10, -4 }, { -10323, 10, -4 }, { -894, 10, -3 }, { -22256, 10, -4 }, { 8999, 10, -4 }, { -32518, 10, -4 }, { -28849, 10, -4 }, { -29511, 10, -4 }, { -17788, 10, -4 }, { -1465, 10, -3 }, { 29713, 10, -4 }, { 30777, 10, -4 }, { 31855, 10, -4 }, { 18421, 10, -4 }, { 29939, 10, -4 }, { -9672, 10, -4 }, { -2244, 10, -3 }, { 14417, 10, -4 }, { 9982, 10, -4 }, { 15315, 10, -4 }, { -12436, 10, -4 }, { -3892, 10, -4 }, { 5498, 10, -4 }, { -9718, 10, -4 }, { 27677, 10, -4 }, { -21754, 10, -4 }, { 5348, 10, -4 }, { -25712, 10, -4 }, { 39683, 10, -4 }, { -31668, 10, -4 }, { 2851, 10, -3 }, { 20767, 10, -4 }, { -24558, 10, -4 }, { 8484, 10, -4 }, { -19291, 10, -4 }, { 1368, 10, -3 }, { -181, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0446FA3E00000001" }, { 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 { 1216042, 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 { 50837, 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 { "10165383 225 17676210195579426454", "10258939 38 16443058370859256663", "10675989 125 18338794628033838432", "11421498 54 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38, 4, 23, 13, 47, 27, 42, 8, 30, 20, 37, 15, 10, 9, 48, 18, 32, 43, 33, 34, 5, 22, 17, 24, 3, 21, 14, 7, 19, 16, 35 } } } } }, 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 { "49", "1 -0.56", "10 0.27", "11 0.3", "13 -0.24", "14 0.71", "15 -0.05", "16 0.42", "17 0.05", "19 -0.14", "2 -0.57", "20 -0.15", "21 0.28", "23 0.41", "24 0.27", "25 0.26", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.14", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.66", "5 -0.81", "6 0.05", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "70 0.15", "71 0.15", "72 0.15", "73 0.4", "74 0.15", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "8 0.28", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source 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