PC-Compounds ::= { { id { id cid 70237438 }, 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 }, element { cl, o, o, o, o, o, o, o, o, 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, 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, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33, 33, 35, 37, 37, 38, 39, 39, 40, 41, 41, 41, 42, 42 }, aid2 { 34, 14, 23, 16, 22, 17, 30, 35, 41, 38, 42, 36, 77, 36, 12, 15, 17, 26, 27, 30, 13, 14, 43, 18, 19, 20, 44, 45, 21, 23, 17, 24, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 22, 31, 32, 56, 33, 30, 57, 58, 28, 29, 36, 59, 28, 60, 61, 29, 62, 63, 64, 65, 66, 67, 34, 68, 35, 37, 34, 69, 38, 39, 70, 40, 40, 71, 72, 42, 73, 74, 75, 76 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 10, top 14, bottom 13, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 17, bottom 24, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 21, bottom 32, below 56, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { -40917, 10, -4 }, { -38112, 10, -4 }, { 3982, 10, -4 }, { 67, 10, -4 }, { 24662, 10, -4 }, { -28121, 10, -4 }, { -27301, 10, -4 }, { 92259, 10, -4 }, { 77523, 10, -4 }, { -16621, 10, -4 }, { 4314, 10, -3 }, { -24709, 10, -4 }, { -35689, 10, -4 }, { -30093, 10, -4 }, { -22476, 10, -4 }, { 5805, 10, -4 }, { -3789, 10, -4 }, { -29356, 10, -4 }, { -45112, 10, -4 }, { -43746, 10, -4 }, { -18654, 10, -4 }, { -9539, 10, -4 }, { -32767, 10, -4 }, { 2033, 10, -3 }, { 70338, 10, -4 }, { 49182, 10, -4 }, { 52646, 10, -4 }, { 59997, 10, -4 }, { 63523, 10, -4 }, { 29498, 10, -4 }, { -24278, 10, -4 }, { -9534, 10, -4 }, { -38507, 10, -4 }, { -34049, 10, -4 }, { -18908, 10, -4 }, { 8009, 10, -3 }, { -28, 10, -4 }, { -18581, 10, -4 }, { 127, 10, -4 }, { -9157, 10, -4 }, { -39097, 10, -4 }, { -34028, 10, -4 }, { -18093, 10, -4 }, { -36002, 10, -4 }, { -21768, 10, -4 }, { 4218, 10, -4 }, { -22136, 10, -4 }, { -24308, 10, -4 }, { -37017, 10, -4 }, { -51415, 10, -4 }, { -40772, 10, -4 }, { -5266, 10, -3 }, { -37173, 10, -4 }, { -49869, 10, -4 }, { -50663, 10, -4 }, { -13073, 10, -4 }, { 23016, 10, -4 }, { 2183, 10, -3 }, { 75795, 10, -4 }, { 5352, 10, -3 }, { 41789, 10, -4 }, { 47531, 10, -4 }, { 57047, 10, -4 }, { 64901, 10, -4 }, { 5521, 10, -3 }, { 59071, 10, -4 }, { 70911, 10, -4 }, { -21341, 10, -4 }, { -46388, 10, -4 }, { 7273, 10, -4 }, { 7495, 10, -4 }, { -8914, 10, -4 }, { -45698, 10, -4 }, { -44691, 10, -4 }, { -27089, 10, -4 }, { -42389, 10, -4 }, { 988, 10, -2 } }, y { { 8412, 10, -4 }, { -31891, 10, -4 }, { 2593, 10, -4 }, { -24026, 10, -4 }, { -6214, 10, -4 }, { 23237, 10, -4 }, { 52005, 10, -4 }, { 3235, 10, -4 }, { 14096, 10, -4 }, { -21262, 10, -4 }, { -12492, 10, -4 }, { -32475, 10, -4 }, { -27694, 10, -4 }, { -40091, 10, -4 }, { -13622, 10, -4 }, { -11407, 10, -4 }, { -19215, 10, -4 }, { -20415, 10, -4 }, { -18054, 10, -4 }, { -3976, 10, -3 }, { -243, 10, -4 }, { 7112, 10, -4 }, { -19502, 10, -4 }, { -13925, 10, -4 }, { -5136, 10, -4 }, { -17591, 10, -4 }, { -9811, 10, -4 }, { -8069, 10, -4 }, { -131, 10, -4 }, { -10517, 10, -4 }, { 6254, 10, -4 }, { 2231, 10, -3 }, { -12665, 10, -4 }, { 73, 10, -4 }, { 29979, 10, -4 }, { 5163, 10, -4 }, { 28584, 10, -4 }, { 43917, 10, -4 }, { 42491, 10, -4 }, { 50176, 10, -4 }, { 31605, 10, -4 }, { 44967, 10, -4 }, { -39348, 10, -4 }, { -48835, 10, -4 }, { -43971, 10, -4 }, { -15214, 10, -4 }, { -26815, 10, -4 }, { -11154, 10, -4 }, { -17605, 10, -4 }, { -22543, 10, -4 }, { -849, 10, -3 }, { -1485, 10, -3 }, { -47473, 10, -4 }, { -44327, 10, -4 }, { -36731, 10, -4 }, { 4842, 10, -4 }, { -7727, 10, -4 }, { -24502, 10, -4 }, { -14435, 10, -4 }, { -27389, 10, -4 }, { -19146, 10, -4 }, { -5734, 10, -4 }, { -19413, 10, -4 }, { -12369, 10, -4 }, { 125, 10, -3 }, { 9747, 10, -4 }, { 1172, 10, -4 }, { 16399, 10, -4 }, { -17395, 10, -4 }, { 22854, 10, -4 }, { 47346, 10, -4 }, { 61004, 10, -4 }, { 32808, 10, -4 }, { 26431, 10, -4 }, { 43733, 10, -4 }, { 51183, 10, -4 }, { 9888, 10, -4 } }, z { { 41852, 10, -4 }, { 11907, 10, -4 }, { 183, 10, -4 }, { -19621, 10, -4 }, { 18178, 10, -4 }, { -13839, 10, -4 }, { -1217, 10, -3 }, { -116, 10, -4 }, { -13697, 10, -4 }, { -3711, 10, -4 }, { 5574, 10, -4 }, { -8631, 10, -4 }, { -1815, 10, -3 }, { 3421, 10, -4 }, { 6861, 10, -4 }, { 159, 10, -4 }, { -8945, 10, -4 }, { -30118, 10, -4 }, { -10759, 10, -4 }, { -23237, 10, -4 }, { 9509, 10, -4 }, { -28, 10, -3 }, { 14468, 10, -4 }, { -38, 10, -2 }, { -959, 10, -4 }, { -6798, 10, -4 }, { 16386, 10, -4 }, { -11861, 10, -4 }, { 11805, 10, -4 }, { 7676, 10, -4 }, { 2065, 10, -3 }, { 67, 10, -3 }, { 25189, 10, -4 }, { 28448, 10, -4 }, { -6255, 10, -4 }, { -5764, 10, -4 }, { 8726, 10, -4 }, { -5359, 10, -4 }, { 9834, 10, -4 }, { 2805, 10, -4 }, { -17584, 10, -4 }, { -22648, 10, -4 }, { -14075, 10, -4 }, { 56, 10, -3 }, { 9454, 10, -4 }, { 10341, 10, -4 }, { -35308, 10, -4 }, { -27192, 10, -4 }, { -37444, 10, -4 }, { -3076, 10, -4 }, { -7839, 10, -4 }, { -18133, 10, -4 }, { -27402, 10, -4 }, { -15398, 10, -4 }, { -31189, 10, -4 }, { -10428, 10, -4 }, { -12433, 10, -4 }, { -6252, 10, -4 }, { 1124, 10, -4 }, { -4469, 10, -4 }, { -1467, 10, -3 }, { 25162, 10, -4 }, { 19329, 10, -4 }, { -20677, 10, -4 }, { -15154, 10, -4 }, { 10012, 10, -4 }, { 19803, 10, -4 }, { 23207, 10, -4 }, { 31004, 10, -4 }, { 14381, 10, -4 }, { 16169, 10, -4 }, { 3662, 10, -4 }, { -8904, 10, -4 }, { -25439, 10, -4 }, { -31056, 10, -4 }, { -25999, 10, -4 }, { -3146, 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 "042FBCFE00000001" }, { 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 { 154161, 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 { 81358, 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 { "10290309 65 18267594494436434258", "11477941 20 18411417354305975844", "11621639 254 18117011073197327724", "11991303 11 18045769105362991292", "12156800 1 17547514472703485291", "12741549 16 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Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 61, 29, 64, 49, 25, 18, 59, 65, 63, 57, 17, 11, 52, 66, 56, 36, 31, 48, 54, 55, 42, 58, 32, 22, 38, 68, 43, 41, 26, 37, 20, 70, 40, 28, 14, 13, 16, 51, 50, 35, 62, 69, 33, 4, 60, 9, 23, 30, 21, 24, 34, 53, 39, 71, 5, 7, 44, 12, 46, 45, 3, 8, 2, 27, 19, 6, 67, 10, 47, 15 } } } } }, 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 { "42", "1 -0.18", "10 -0.48", "11 -0.66", "12 0.3", "14 0.28", "15 0.12", "16 0.34", "17 0.57", "2 -0.36", "21 -0.14", "22 0.57", "23 0.08", "24 0.06", "25 0.06", "26 0.3", "27 0.3", "3 -0.56", "30 0.57", "31 -0.15", "32 -0.14", "33 -0.15", "34 0.18", "35 0.08", "36 0.66", "37 -0.15", "38 0.08", "39 -0.15", "4 -0.57", "40 -0.15", "41 0.28", "42 0.28", "5 -0.57", "6 -0.36", "68 0.15", "69 0.15", "7 -0.36", "70 0.15", "71 0.15", "72 0.15", "77 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