PC-Compounds ::= { { id { id cid 49851484 }, 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 { o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 18, 22, 33, 34, 8, 18, 51, 18, 19, 52, 25, 26, 27, 28, 29, 34, 12, 13, 14, 12, 15, 16, 36, 13, 15, 17, 37, 14, 16, 17, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 20, 21, 22, 53, 23, 54, 24, 24, 55, 56, 28, 57, 58, 29, 59, 60, 30, 61, 62, 63, 64, 65, 66, 31, 67, 68, 32, 69, 70, 33, 71, 72, 73, 74, 35, 75, 76, 77 }, order { double, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, single, single, single } }, 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 { { 22005, 10, -4 }, { -41462, 10, -4 }, { -5525, 10, -4 }, { 26244, 10, -4 }, { 5071, 10, -4 }, { -42889, 10, -4 }, { -17359, 10, -4 }, { 40232, 10, -4 }, { 6128, 10, -3 }, { 56681, 10, -4 }, { 62825, 10, -4 }, { 46395, 10, -4 }, { 41814, 10, -4 }, { 47935, 10, -4 }, { 62629, 10, -4 }, { 68739, 10, -4 }, { 64166, 10, -4 }, { 18027, 10, -4 }, { -6159, 10, -4 }, { -18425, 10, -4 }, { -4965, 10, -4 }, { -29499, 10, -4 }, { -16038, 10, -4 }, { -28306, 10, -4 }, { -31156, 10, -4 }, { -41938, 10, -4 }, { -55209, 10, -4 }, { -18223, 10, -4 }, { -29248, 10, -4 }, { -5887, 10, -3 }, { -61249, 10, -4 }, { -64574, 10, -4 }, { -53226, 10, -4 }, { -6005, 10, -4 }, { 6283, 10, -4 }, { 65543, 10, -4 }, { 57686, 10, -4 }, { 68197, 10, -4 }, { 41011, 10, -4 }, { 45298, 10, -4 }, { 37615, 10, -4 }, { 36338, 10, -4 }, { 46886, 10, -4 }, { 44017, 10, -4 }, { 57478, 10, -4 }, { 73192, 10, -4 }, { 67985, 10, -4 }, { 79411, 10, -4 }, { 60122, 10, -4 }, { 74756, 10, -4 }, { 22167, 10, -4 }, { 3419, 10, -4 }, { -19427, 10, -4 }, { 4183, 10, -4 }, { -15098, 10, -4 }, { -36579, 10, -4 }, { -30715, 10, -4 }, { -3156, 10, -3 }, { -5056, 10, -3 }, { -41973, 10, -4 }, { -54413, 10, -4 }, { -63552, 10, -4 }, { -9688, 10, -4 }, { -17895, 10, -4 }, { -2963, 10, -3 }, { -28438, 10, -4 }, { -51116, 10, -4 }, { -68058, 10, -4 }, { -52504, 10, -4 }, { -69602, 10, -4 }, { -66485, 10, -4 }, { -73751, 10, -4 }, { -51719, 10, -4 }, { -56149, 10, -4 }, { 902, 10, -3 }, { 4522, 10, -4 }, { 14666, 10, -4 } }, y { { -20528, 10, -4 }, { -23932, 10, -4 }, { 50875, 10, -4 }, { -3743, 10, -4 }, { -12461, 10, -4 }, { 18624, 10, -4 }, { 31007, 10, -4 }, { -2018, 10, -4 }, { 10948, 10, -4 }, { 3912, 10, -4 }, { -13371, 10, -4 }, { 9047, 10, -4 }, { 204, 10, -3 }, { -15182, 10, -4 }, { 14905, 10, -4 }, { -2287, 10, -4 }, { -9285, 10, -4 }, { -13055, 10, -4 }, { -20198, 10, -4 }, { -18223, 10, -4 }, { -29807, 10, -4 }, { -25855, 10, -4 }, { -37441, 10, -4 }, { -35464, 10, -4 }, { 1408, 10, -3 }, { 33024, 10, -4 }, { 15613, 10, -4 }, { 169, 10, -2 }, { 36173, 10, -4 }, { 87, 10, -3 }, { -2642, 10, -4 }, { -17497, 10, -4 }, { -26515, 10, -4 }, { 39012, 10, -4 }, { 32476, 10, -4 }, { 18806, 10, -4 }, { 6785, 10, -4 }, { -22761, 10, -4 }, { 18509, 10, -4 }, { 6477, 10, -4 }, { -5431, 10, -4 }, { 11357, 10, -4 }, { -18302, 10, -4 }, { -23442, 10, -4 }, { 24417, 10, -4 }, { 16473, 10, -4 }, { -5144, 10, -4 }, { -1023, 10, -4 }, { -17181, 10, -4 }, { -8144, 10, -4 }, { 2088, 10, -4 }, { -5656, 10, -4 }, { -10821, 10, -4 }, { -31928, 10, -4 }, { -44978, 10, -4 }, { -41845, 10, -4 }, { 19094, 10, -4 }, { 3307, 10, -4 }, { 36295, 10, -4 }, { 38777, 10, -4 }, { 18214, 10, -4 }, { 21518, 10, -4 }, { 1385, 10, -3 }, { 11112, 10, -4 }, { 31474, 10, -4 }, { 46979, 10, -4 }, { -5342, 10, -4 }, { -1088, 10, -4 }, { -195, 10, -4 }, { 3309, 10, -4 }, { -19348, 10, -4 }, { -19948, 10, -4 }, { -25279, 10, -4 }, { -36942, 10, -4 }, { 23641, 10, -4 }, { 29773, 10, -4 }, { 39502, 10, -4 } }, z { { -8261, 10, -4 }, { 10937, 10, -4 }, { 3366, 10, -4 }, { 7056, 10, -4 }, { 5855, 10, -4 }, { -2768, 10, -4 }, { 1189, 10, -4 }, { 3804, 10, -4 }, { 9261, 10, -4 }, { -14503, 10, -4 }, { 2794, 10, -4 }, { 1265, 10, -3 }, { -11017, 10, -4 }, { 6212, 10, -4 }, { -5539, 10, -4 }, { 11669, 10, -4 }, { -11974, 10, -4 }, { 646, 10, -4 }, { 2097, 10, -4 }, { 8438, 10, -4 }, { -7944, 10, -4 }, { 4738, 10, -4 }, { -11642, 10, -4 }, { -5304, 10, -4 }, { -10373, 10, -4 }, { 35, 10, -4 }, { -10048, 10, -4 }, { -2702, 10, -4 }, { 7949, 10, -4 }, { -8416, 10, -4 }, { 629, 10, -3 }, { 7988, 10, -4 }, { 3286, 10, -4 }, { 18, 10, -4 }, { -5787, 10, -4 }, { 15597, 10, -4 }, { -25029, 10, -4 }, { 4543, 10, -4 }, { 11204, 10, -4 }, { 23269, 10, -4 }, { -17832, 10, -4 }, { -12977, 10, -4 }, { 16689, 10, -4 }, { 184, 10, -4 }, { -7359, 10, -4 }, { -8048, 10, -4 }, { 22233, 10, -4 }, { 9466, 10, -4 }, { -18427, 10, -4 }, { -14595, 10, -4 }, { 14302, 10, -4 }, { 13229, 10, -4 }, { 16339, 10, -4 }, { -13294, 10, -4 }, { -19408, 10, -4 }, { -8264, 10, -4 }, { -20136, 10, -4 }, { -12252, 10, -4 }, { 597, 10, -3 }, { -9319, 10, -4 }, { -20679, 10, -4 }, { -6033, 10, -4 }, { -879, 10, -3 }, { 6586, 10, -4 }, { 17855, 10, -4 }, { 9504, 10, -4 }, { -12943, 10, -4 }, { -14086, 10, -4 }, { 1242, 10, -3 }, { 10179, 10, -4 }, { 18627, 10, -4 }, { 2522, 10, -4 }, { -7488, 10, -4 }, { 5033, 10, -4 }, { 44, 10, -4 }, { -16231, 10, -4 }, { -5421, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F8AC5C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source 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{ -755, 10, -2 }, { -19, 10, -2 }, { 71, 10, -2 }, { -19, 10, -2 }, { 69, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1441979, 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 { 3749, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 48, 46, 39, 1, 74, 127, 129, 69, 125, 130, 38, 12, 55, 15, 82, 24, 63, 113, 4, 71, 126, 17, 36, 77, 91, 22, 59, 103, 35, 131, 73, 68, 30, 23, 128, 84, 99, 26, 122, 72, 43, 18, 29, 90, 67, 114, 28, 76, 96, 57, 120, 37, 104, 34, 78, 123, 14, 100, 45, 33, 108, 6, 94, 106, 21, 20, 3, 25, 50, 42, 60, 110, 133, 31, 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datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 cation", "6 19 20 21 22 23 24 rings", "6 6 7 25 26 28 29 rings", "6 8 10 11 13 14 17 rings", "6 8 9 10 12 13 15 rings", "6 8 9 11 12 14 16 rings", "6 9 10 11 15 16 17 rings" } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }