PC-Compounds ::= { { id { id cid 72669169 }, 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 { cl, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 30, 20, 26, 11, 17, 23, 8, 20, 49, 18, 19, 59, 22, 26, 29, 9, 10, 12, 15, 35, 36, 16, 37, 38, 14, 18, 39, 21, 40, 41, 14, 19, 20, 42, 43, 44, 16, 45, 46, 47, 48, 22, 24, 25, 50, 51, 52, 53, 27, 28, 54, 55, 56, 26, 57, 58, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 30, 31, 32, 33, 72, 34, 73, 34, 74, 75 }, order { single, double, 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, 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, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 4, top 14, bottom 18, below 39, parity any, type tetrahedral }, tetrahedral { center 13, above 14, top 19, bottom 20, below 42, parity any, 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 { { 55766, 10, -4 }, { -37074, 10, -4 }, { 34067, 10, -4 }, { 13555, 10, -4 }, { -40784, 10, -4 }, { -11814, 10, -4 }, { 35393, 10, -4 }, { -51379, 10, -4 }, { -64053, 10, -4 }, { -56176, 10, -4 }, { 766, 10, -4 }, { -46446, 10, -4 }, { -23824, 10, -4 }, { -10558, 10, -4 }, { -70367, 10, -4 }, { -65316, 10, -4 }, { 17558, 10, -4 }, { 1079, 10, -4 }, { -2265, 10, -3 }, { -3456, 10, -3 }, { -38996, 10, -4 }, { 26889, 10, -4 }, { 14487, 10, -4 }, { 25444, 10, -4 }, { 5809, 10, -4 }, { 2911, 10, -3 }, { -34975, 10, -4 }, { -26607, 10, -4 }, { 4925, 10, -3 }, { 59349, 10, -4 }, { 52509, 10, -4 }, { 7271, 10, -3 }, { 65869, 10, -4 }, { 7597, 10, -3 }, { -62283, 10, -4 }, { -71093, 10, -4 }, { -62273, 10, -4 }, { -48332, 10, -4 }, { -1136, 10, -4 }, { -40327, 10, -4 }, { -55165, 10, -4 }, { -26575, 10, -4 }, { -9157, 10, -4 }, { -11788, 10, -4 }, { -81296, 10, -4 }, { -67207, 10, -4 }, { -73563, 10, -4 }, { -59735, 10, -4 }, { -37864, 10, -4 }, { 8794, 10, -4 }, { 3659, 10, -4 }, { -32054, 10, -4 }, { -20949, 10, -4 }, { -45598, 10, -4 }, { 20953, 10, -4 }, { 33112, 10, -4 }, { 8895, 10, -4 }, { 11404, 10, -4 }, { -1383, 10, -3 }, { 3413, 10, -3 }, { 29144, 10, -4 }, { 19209, 10, -4 }, { -128, 10, -3 }, { 9716, 10, -4 }, { 454, 10, -4 }, { -28097, 10, -4 }, { -30009, 10, -4 }, { -43769, 10, -4 }, { -19743, 10, -4 }, { -28783, 10, -4 }, { -2115, 10, -3 }, { 44769, 10, -4 }, { 80701, 10, -4 }, { 68408, 10, -4 }, { 86372, 10, -4 } }, y { { 17719, 10, -4 }, { 9336, 10, -4 }, { 2622, 10, -4 }, { 12213, 10, -4 }, { 1146, 10, -4 }, { 39107, 10, -4 }, { -4369, 10, -4 }, { -8226, 10, -4 }, { -757, 10, -4 }, { -15524, 10, -4 }, { 19245, 10, -4 }, { -17874, 10, -4 }, { 17678, 10, -4 }, { 1006, 10, -3 }, { 3998, 10, -4 }, { -5507, 10, -4 }, { 4525, 10, -4 }, { 32169, 10, -4 }, { 30676, 10, -4 }, { 9119, 10, -4 }, { -30056, 10, -4 }, { -7382, 10, -4 }, { 4493, 10, -4 }, { 14292, 10, -4 }, { -1269, 10, -4 }, { 1107, 10, -4 }, { -39431, 10, -4 }, { -26096, 10, -4 }, { -8163, 10, -4 }, { 1137, 10, -4 }, { -21469, 10, -4 }, { -2869, 10, -4 }, { -25475, 10, -4 }, { -16176, 10, -4 }, { 7607, 10, -4 }, { -7566, 10, -4 }, { -24263, 10, -4 }, { -18799, 10, -4 }, { 22517, 10, -4 }, { -13205, 10, -4 }, { -2185, 10, -3 }, { 2022, 10, -3 }, { 6501, 10, -4 }, { 1163, 10, -4 }, { 4008, 10, -4 }, { 14246, 10, -4 }, { -10566, 10, -4 }, { 131, 10, -4 }, { 1857, 10, -4 }, { 389, 10, -2 }, { 30354, 10, -4 }, { 36286, 10, -4 }, { 28721, 10, -4 }, { -35904, 10, -4 }, { -16178, 10, -4 }, { -10232, 10, -4 }, { -4946, 10, -4 }, { 10261, 10, -4 }, { 41614, 10, -4 }, { 18453, 10, -4 }, { 9267, 10, -4 }, { 22684, 10, -4 }, { 6205, 10, -4 }, { -6209, 10, -4 }, { -9071, 10, -4 }, { -34512, 10, -4 }, { -48389, 10, -4 }, { -42698, 10, -4 }, { -20152, 10, -4 }, { -20489, 10, -4 }, { -35062, 10, -4 }, { -28868, 10, -4 }, { 4253, 10, -4 }, { -35839, 10, -4 }, { -19298, 10, -4 } }, z { { 5626, 10, -4 }, { 186, 10, -2 }, { 22444, 10, -4 }, { -3312, 10, -4 }, { -2873, 10, -4 }, { 3519, 10, -4 }, { -4, 10, -3 }, { 378, 10, -4 }, { 4674, 10, -4 }, { -12217, 10, -4 }, { -4219, 10, -4 }, { 11112, 10, -4 }, { 595, 10, -4 }, { 494, 10, -4 }, { -8402, 10, -4 }, { -19258, 10, -4 }, { -15319, 10, -4 }, { 4045, 10, -4 }, { 8589, 10, -4 }, { 658, 10, -3 }, { 5426, 10, -4 }, { -11569, 10, -4 }, { 9019, 10, -4 }, { -24313, 10, -4 }, { -23491, 10, -4 }, { 11285, 10, -4 }, { 16836, 10, -4 }, { -2618, 10, -4 }, { -102, 10, -4 }, { 2356, 10, -4 }, { -2724, 10, -4 }, { 2194, 10, -4 }, { -2888, 10, -4 }, { -429, 10, -4 }, { 11502, 10, -4 }, { 9629, 10, -4 }, { -9578, 10, -4 }, { -19076, 10, -4 }, { -14513, 10, -4 }, { 18867, 10, -4 }, { 16504, 10, -4 }, { -9736, 10, -4 }, { 10772, 10, -4 }, { -5661, 10, -4 }, { -7769, 10, -4 }, { -10672, 10, -4 }, { -24383, 10, -4 }, { -26824, 10, -4 }, { -1258, 10, -3 }, { 111, 10, -4 }, { 1454, 10, -3 }, { 799, 10, -3 }, { 19254, 10, -4 }, { -1073, 10, -4 }, { -8738, 10, -4 }, { -20143, 10, -4 }, { 8828, 10, -4 }, { 17813, 10, -4 }, { -6164, 10, -4 }, { -19084, 10, -4 }, { -33325, 10, -4 }, { -27604, 10, -4 }, { -27143, 10, -4 }, { -32491, 10, -4 }, { -18001, 10, -4 }, { 23801, 10, -4 }, { 12956, 10, -4 }, { 22488, 10, -4 }, { 3508, 10, -4 }, { -11705, 10, -4 }, { -5782, 10, -4 }, { -4597, 10, -4 }, { 4089, 10, -4 }, { -4915, 10, -4 }, { -553, 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 "0454D7F100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software 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"Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66991, 10, -2 }, { 1954, 10, -2 }, { 37, 10, -1 }, { 171, 10, -2 }, { 858, 10, -2 }, { 13, 10, -2 }, { 53, 10, -2 }, { 1167, 10, -2 }, { 1, 10, 0 }, { -21, 10, -1 }, { -127, 10, -2 }, { -67, 10, -2 }, { 1, 10, -2 }, { 51, 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 { 1398135, 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 { 3804, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 275, 470, 402, 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22, 535, 29, 226, 49, 100, 132, 13, 103, 64, 5, 108, 143, 41, 32, 180, 101, 9, 122, 87, 23, 42, 235, 149, 271, 15, 77, 20, 38, 11, 136, 60, 2, 4, 3 } } } } }, 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 { "29", "1 -0.18", "11 0.27", "13 0.06", "17 0.27", "18 0.27", "19 0.27", "2 -0.57", "20 0.57", "22 0.3", "23 0.33", "26 0.57", "29 0.12", "3 -0.57", "30 0.18", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.81", "49 0.37", "5 -0.73", "59 0.36", "6 -0.9", "7 -0.48", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "8 0.3" } }, { 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 { 102, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 cation", "1 6 donor", "3 17 24 25 hydrophobe", "3 21 27 28 hydrophobe", "5 8 9 10 15 16 rings", "6 29 30 31 32 33 34 rings", "6 4 7 17 22 23 26 rings", "6 6 11 13 14 18 19 rings" } } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }