PC-Compounds ::= { { id { id cid 60186701 }, 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 }, element { f, o, o, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 28, 28, 29, 29, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 37, 37, 38, 38, 39, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 42, 24, 61, 25, 27, 30, 37, 12, 35, 15, 19, 25, 20, 21, 27, 18, 23, 54, 25, 31, 60, 27, 32, 62, 36, 14, 15, 16, 17, 18, 22, 43, 44, 20, 45, 46, 21, 47, 48, 19, 24, 49, 50, 51, 52, 53, 23, 26, 28, 55, 56, 29, 57, 30, 58, 30, 59, 33, 34, 35, 36, 38, 63, 39, 64, 40, 41, 65, 66, 67, 42, 68, 42, 69, 70, 71, 72, 73, 74, 75 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 7, top 24, bottom 18, below 49, 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 }, conformers { { x { { -6586, 10, -4 }, { -48377, 10, -4 }, { 4869, 10, -4 }, { 40867, 10, -4 }, { -54773, 10, -4 }, { 80212, 10, -4 }, { -13262, 10, -4 }, { 22596, 10, -4 }, { -41899, 10, -4 }, { -16271, 10, -4 }, { 44478, 10, -4 }, { 79837, 10, -4 }, { -5308, 10, -4 }, { -20026, 10, -4 }, { -4623, 10, -4 }, { 1562, 10, -4 }, { 2036, 10, -4 }, { -29747, 10, -4 }, { -27869, 10, -4 }, { 16792, 10, -4 }, { 13114, 10, -4 }, { -2672, 10, -3 }, { -40369, 10, -4 }, { -34509, 10, -4 }, { -7275, 10, -4 }, { -22638, 10, -4 }, { 36497, 10, -4 }, { -50024, 10, -4 }, { -32175, 10, -4 }, { -45674, 10, -4 }, { -13796, 10, -4 }, { 58629, 10, -4 }, { -24012, 10, -4 }, { -1143, 10, -4 }, { 67523, 10, -4 }, { 66843, 10, -4 }, { -68454, 10, -4 }, { -21576, 10, -4 }, { 1294, 10, -4 }, { 6613, 10, -3 }, { 62747, 10, -4 }, { -8922, 10, -4 }, { 5722, 10, -4 }, { -8143, 10, -4 }, { -2154, 10, -4 }, { -1093, 10, -4 }, { -4958, 10, -4 }, { 6739, 10, -4 }, { -32403, 10, -4 }, { 19895, 10, -4 }, { 21151, 10, -4 }, { 9082, 10, -4 }, { 18228, 10, -4 }, { -50721, 10, -4 }, { -30591, 10, -4 }, { -33015, 10, -4 }, { -12188, 10, -4 }, { -60362, 10, -4 }, { -28908, 10, -4 }, { -25851, 10, -4 }, { -52401, 10, -4 }, { 40035, 10, -4 }, { -33916, 10, -4 }, { 7102, 10, -4 }, { -74281, 10, -4 }, { -72111, 10, -4 }, { -7015, 10, -3 }, { -29527, 10, -4 }, { 11125, 10, -4 }, { 64745, 10, -4 }, { 75161, 10, -4 }, { 57796, 10, -4 }, { 56133, 10, -4 }, { 7134, 10, -3 }, { 57361, 10, -4 } }, y { { -7977, 10, -3 }, { -12682, 10, -4 }, { -264, 10, -2 }, { 31441, 10, -4 }, { 52042, 10, -4 }, { 15188, 10, -4 }, { -11986, 10, -4 }, { 18786, 10, -4 }, { 9578, 10, -4 }, { -34831, 10, -4 }, { 10484, 10, -4 }, { 1357, 10, -4 }, { 11232, 10, -4 }, { 14003, 10, -4 }, { -573, 10, -4 }, { 7107, 10, -4 }, { 23381, 10, -4 }, { 4534, 10, -4 }, { -9194, 10, -4 }, { 6613, 10, -4 }, { 29172, 10, -4 }, { 2524, 10, -3 }, { 22178, 10, -4 }, { -10638, 10, -4 }, { -24685, 10, -4 }, { 37719, 10, -4 }, { 21027, 10, -4 }, { 30944, 10, -4 }, { 46591, 10, -4 }, { 4324, 10, -3 }, { -46315, 10, -4 }, { 9612, 10, -4 }, { -55526, 10, -4 }, { -48408, 10, -4 }, { 19988, 10, -4 }, { -1741, 10, -4 }, { 48021, 10, -4 }, { -66829, 10, -4 }, { -59711, 10, -4 }, { 34553, 10, -4 }, { -15823, 10, -4 }, { -68921, 10, -4 }, { -3843, 10, -4 }, { 2789, 10, -4 }, { -2592, 10, -4 }, { 14289, 10, -4 }, { 31366, 10, -4 }, { 20321, 10, -4 }, { -16193, 10, -4 }, { -1868, 10, -4 }, { 5159, 10, -4 }, { 33628, 10, -4 }, { 37185, 10, -4 }, { 4723, 10, -4 }, { -19363, 10, -4 }, { -1795, 10, -4 }, { 40611, 10, -4 }, { 2772, 10, -3 }, { 56186, 10, -4 }, { -33902, 10, -4 }, { -13618, 10, -4 }, { 1455, 10, -4 }, { -54013, 10, -4 }, { -41493, 10, -4 }, { 56209, 10, -4 }, { 46595, 10, -4 }, { 39217, 10, -4 }, { -74002, 10, -4 }, { -61322, 10, -4 }, { 39289, 10, -4 }, { 38875, 10, -4 }, { 37202, 10, -4 }, { -17099, 10, -4 }, { -22473, 10, -4 }, { -19108, 10, -4 } }, z { { -22792, 10, -4 }, { 24334, 10, -4 }, { 12839, 10, -4 }, { 6903, 10, -4 }, { -17166, 10, -4 }, { -29, 10, -2 }, { 13484, 10, -4 }, { 421, 10, -4 }, { 3234, 10, -4 }, { 8236, 10, -4 }, { -2572, 10, -4 }, { -1608, 10, -4 }, { 6859, 10, -4 }, { 4171, 10, -4 }, { 17175, 10, -4 }, { -645, 10, -3 }, { 1329, 10, -3 }, { 6911, 10, -4 }, { 12581, 10, -4 }, { -5381, 10, -4 }, { 4482, 10, -4 }, { -1699, 10, -4 }, { -2046, 10, -4 }, { 26272, 10, -4 }, { 11535, 10, -4 }, { -6879, 10, -4 }, { 1962, 10, -4 }, { -7144, 10, -4 }, { -12012, 10, -4 }, { -12117, 10, -4 }, { 31, 10, -3 }, { -2448, 10, -4 }, { -2006, 10, -4 }, { -5177, 10, -4 }, { -3389, 10, -4 }, { -1361, 10, -4 }, { -16991, 10, -4 }, { -9806, 10, -4 }, { -12976, 10, -4 }, { -4764, 10, -4 }, { -2, 10, -3 }, { -15292, 10, -4 }, { 18609, 10, -4 }, { 27027, 10, -4 }, { -9987, 10, -4 }, { -14334, 10, -4 }, { 16023, 10, -4 }, { 22736, 10, -4 }, { 547, 10, -3 }, { 816, 10, -4 }, { -15332, 10, -4 }, { -4665, 10, -4 }, { 991, 10, -3 }, { 4123, 10, -4 }, { 31609, 10, -4 }, { 32566, 10, -4 }, { -6958, 10, -4 }, { -7, 10, -1 }, { -15948, 10, -4 }, { 11465, 10, -4 }, { 33136, 10, -4 }, { -3885, 10, -4 }, { 2209, 10, -4 }, { -3955, 10, -4 }, { -2134, 10, -3 }, { -6765, 10, -4 }, { -23284, 10, -4 }, { -11614, 10, -4 }, { -17303, 10, -4 }, { 4997, 10, -4 }, { -9214, 10, -4 }, { -11335, 10, -4 }, { 8611, 10, -4 }, { 1352, 10, -4 }, { -8969, 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 "0396604D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye 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"Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1743009, 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 { 4349, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 58, 12, 36, 20, 41, 43, 68, 50, 61, 54, 37, 51, 31, 32, 11, 62, 4, 74, 18, 56, 34, 44, 66, 33, 63, 49, 26, 14, 59, 65, 24, 17, 9, 6, 45, 39, 25, 48, 10, 67, 72, 21, 22, 70, 2, 69, 35, 64, 75, 27, 7, 53, 76, 15, 55, 42, 19, 13, 29, 47, 77, 73, 16, 57, 60, 71, 78, 38, 40, 23, 46, 5, 30, 28, 8, 3, 52 } } } } }, 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 { "50", "1 -0.19", "10 -0.55", "11 -0.49", "12 -0.41", "13 0.18", "14 -0.18", "15 0.3", "18 -0.33", "19 0.48", "2 -0.68", "20 0.3", "21 0.3", "23 -0.15", "24 0.28", "25 0.69", "26 -0.15", "27 0.69", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 0.12", "32 0.06", "33 -0.15", "34 -0.15", "35 -0.04", "36 0.11", "37 0.28", "38 -0.15", "39 -0.15", "4 -0.57", "40 0.18", "41 0.18", "42 0.19", "5 -0.36", "54 0.27", "57 0.15", "58 0.15", "59 0.15", "6 -0.02", "60 0.37", "61 0.4", "62 0.37", "63 0.15", "64 0.15", "68 0.15", "69 0.15", "7 -0.66", "8 -0.66", "9 0.03" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 96, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "16", "1 10 donor", "1 11 donor", "1 12 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 9 cation", "1 9 donor", "5 6 12 32 35 36 rings", "5 9 14 18 22 23 rings", "6 22 23 26 28 29 30 rings", "6 31 33 34 38 39 42 rings", "6 7 13 14 15 18 19 rings", "6 8 13 16 17 20 21 rings" } } }, count { heavy-atom 42, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }