PC-Compounds ::= { { id { id cid 68329337 }, 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 }, element { o, o, o, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 30, 31, 31, 32, 32, 33, 33, 34, 34 }, aid2 { 28, 29, 35, 58, 9, 10, 15, 11, 16, 39, 10, 19, 18, 28, 49, 29, 30, 55, 12, 14, 11, 13, 13, 36, 37, 22, 23, 19, 38, 24, 25, 18, 21, 40, 41, 42, 43, 44, 26, 27, 28, 31, 32, 29, 45, 30, 46, 26, 47, 27, 48, 50, 51, 52, 33, 53, 34, 54, 35, 56, 35, 57 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 36944, 10, -4 }, { -86952, 10, -4 }, { 81668, 10, -4 }, { -45258, 10, -4 }, { -8416, 10, -4 }, { -32925, 10, -4 }, { 49718, 10, -4 }, { -86871, 10, -4 }, { -47761, 10, -4 }, { -32434, 10, -4 }, { -21131, 10, -4 }, { -37077, 10, -4 }, { -23643, 10, -4 }, { -61111, 10, -4 }, { -54014, 10, -4 }, { 2998, 10, -4 }, { 70059, 10, -4 }, { 62319, 10, -4 }, { -46216, 10, -4 }, { 25803, 10, -4 }, { 7316, 10, -3 }, { -67455, 10, -4 }, { -67999, 10, -4 }, { 15568, 10, -4 }, { 1829, 10, -4 }, { 2697, 10, -3 }, { 13232, 10, -4 }, { 37689, 10, -4 }, { -8128, 10, -3 }, { -80374, 10, -4 }, { 85003, 10, -4 }, { 64177, 10, -4 }, { 87863, 10, -4 }, { 67038, 10, -4 }, { 78881, 10, -4 }, { -38055, 10, -4 }, { -15691, 10, -4 }, { -64742, 10, -4 }, { -7226, 10, -4 }, { 6437, 10, -3 }, { 79408, 10, -4 }, { 68113, 10, -4 }, { 60433, 10, -4 }, { -49543, 10, -4 }, { -62902, 10, -4 }, { -62919, 10, -4 }, { 16593, 10, -4 }, { -7745, 10, -4 }, { 49813, 10, -4 }, { 36515, 10, -4 }, { 12122, 10, -4 }, { -85816, 10, -4 }, { 92067, 10, -4 }, { 54927, 10, -4 }, { -96254, 10, -4 }, { 971, 10, -2 }, { 59957, 10, -4 }, { 74381, 10, -4 } }, y { { -3247, 10, -3 }, { -24843, 10, -4 }, { 32977, 10, -4 }, { 11287, 10, -4 }, { 1178, 10, -3 }, { 23332, 10, -4 }, { -14857, 10, -4 }, { -7502, 10, -4 }, { 2281, 10, -4 }, { 14699, 10, -4 }, { 8693, 10, -4 }, { -3285, 10, -4 }, { 53, 10, -4 }, { -1065, 10, -4 }, { 18392, 10, -4 }, { 3741, 10, -4 }, { -20684, 10, -4 }, { -21929, 10, -4 }, { 25644, 10, -4 }, { -12295, 10, -4 }, { -6378, 10, -4 }, { -11488, 10, -4 }, { 6453, 10, -4 }, { 9582, 10, -4 }, { -10117, 10, -4 }, { 1563, 10, -4 }, { -18135, 10, -4 }, { -20656, 10, -4 }, { -15319, 10, -4 }, { 3083, 10, -4 }, { -457, 10, -4 }, { 928, 10, -4 }, { 12766, 10, -4 }, { 14152, 10, -4 }, { 20071, 10, -4 }, { -10318, 10, -4 }, { -4657, 10, -4 }, { 17712, 10, -4 }, { 20885, 10, -4 }, { -25325, 10, -4 }, { -26382, 10, -4 }, { -17759, 10, -4 }, { -32496, 10, -4 }, { 32425, 10, -4 }, { -17502, 10, -4 }, { 14855, 10, -4 }, { 20366, 10, -4 }, { -14999, 10, -4 }, { -5377, 10, -4 }, { 6507, 10, -4 }, { -28903, 10, -4 }, { 8425, 10, -4 }, { -6041, 10, -4 }, { -3566, 10, -4 }, { -9634, 10, -4 }, { 17327, 10, -4 }, { 19733, 10, -4 }, { 36493, 10, -4 } }, z { { -2815, 10, -4 }, { 1356, 10, -4 }, { 15706, 10, -4 }, { -6696, 10, -4 }, { -8612, 10, -4 }, { -21074, 10, -4 }, { -10832, 10, -4 }, { 16598, 10, -4 }, { 3815, 10, -4 }, { -1111, 10, -3 }, { -4578, 10, -4 }, { 9865, 10, -4 }, { 5508, 10, -4 }, { 8179, 10, -4 }, { -14601, 10, -4 }, { -8125, 10, -4 }, { 1961, 10, -4 }, { -1114, 10, -3 }, { -23269, 10, -4 }, { -7138, 10, -4 }, { 5628, 10, -4 }, { 246, 10, -3 }, { 18578, 10, -4 }, { -6558, 10, -4 }, { -9197, 10, -4 }, { -6064, 10, -4 }, { -8703, 10, -4 }, { -6636, 10, -4 }, { 6649, 10, -4 }, { 22375, 10, -4 }, { 1236, 10, -4 }, { 13407, 10, -4 }, { 4625, 10, -4 }, { 16797, 10, -4 }, { 12406, 10, -4 }, { 18075, 10, -4 }, { 1121, 10, -3 }, { -13424, 10, -4 }, { -12934, 10, -4 }, { 10124, 10, -4 }, { 1232, 10, -4 }, { -19452, 10, -4 }, { -13324, 10, -4 }, { -3099, 10, -3 }, { -535, 10, -3 }, { 23194, 10, -4 }, { -5636, 10, -4 }, { -10795, 10, -4 }, { -14439, 10, -4 }, { -4525, 10, -4 }, { -9682, 10, -4 }, { 30058, 10, -4 }, { -4848, 10, -4 }, { 1692, 10, -3 }, { 19851, 10, -4 }, { 1169, 10, -4 }, { 22863, 10, -4 }, { 21105, 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 "04129F7900000002" }, { 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 { 1072125, 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 { 6609, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18407757041421051302", "11146346 60 16702305633894038145", "11966995 178 17988652913376352596", "12539747 91 18040710373082010565", "12539765 74 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160 17385722504358796213", "4403749 210 18334566915988949023", "474113 269 12540683822344562176", "5109719 28 18411134754163852072", "59682541 35 18335704961572668010", "6204607 403 17703796963489611112", "9663363 56 17966969440449129147", "9962374 69 18041002907567391751" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67777, 10, -2 }, { 325, 10, -1 }, { 283, 10, -2 }, { 184, 10, -2 }, { 906, 10, -2 }, { 1, 10, -2 }, { -12, 10, -2 }, { -12, 10, -2 }, { -1749, 10, -2 }, { 281, 10, -2 }, { 69, 10, -2 }, { -21, 10, -1 }, { -106, 10, -2 }, { 532, 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 { 1499563, 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 { 3606, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 177, 156, 190, 185, 86, 46, 51, 48, 92, 104, 166, 102, 200, 108, 110, 181, 158, 29, 165, 111, 3, 40, 63, 144, 188, 196, 78, 142, 151, 203, 32, 195, 204, 184, 187, 31, 172, 115, 192, 101, 159, 153, 149, 22, 60, 107, 201, 174, 56, 11, 145, 148, 33, 155, 205, 70, 12, 28, 30, 157, 125, 206, 141, 13, 161, 96, 49, 186, 99, 189, 191, 162, 25, 47, 122, 42, 106, 179, 19, 10, 87, 132, 79, 64, 26, 131, 121, 36, 167, 207, 23, 194, 34, 183, 171, 90, 50, 147, 21, 114, 61, 89, 1, 35, 130, 43, 164, 14, 41, 139, 138, 136, 24, 65, 17, 81, 62, 84, 74, 103, 20, 168, 55, 202, 176, 129, 123, 128, 98, 170, 109, 199, 76, 198, 8, 135, 6, 75, 58, 88, 134, 4, 93, 39, 53, 77, 37, 67, 83, 180, 7, 163, 38, 126, 117, 52, 127, 54, 169, 85, 71, 45, 124, 69, 59, 193, 27, 94, 95, 44, 112, 68, 160, 9, 100, 178, 5, 113, 105, 73, 175, 15, 154, 152, 97, 120, 119, 116, 91, 173, 140, 150, 82, 143, 66, 133, 182, 118, 57, 80, 18, 137, 16, 197, 146, 72 } } } } }, 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 { "53", "1 -0.57", "10 0.14", "11 0.15", "12 -0.15", "13 -0.15", "15 -0.3", "16 0.1", "17 0.14", "18 0.3", "19 0.08", "2 -0.57", "20 0.09", "21 -0.14", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.54", "29 0.62", "3 -0.53", "30 -0.04", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.08", "36 0.15", "37 0.15", "38 0.15", "39 0.4", "4 0.33", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.6", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.37", "56 0.15", "57 0.15", "58 0.45", "6 -0.57", "7 -0.73", "8 -0.54", "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 { 8, 10, 0 } }, { 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 5 cation", "1 5 donor", "1 7 donor", "1 8 donor", "3 4 6 10 cation", "5 4 6 10 15 19 rings", "6 16 20 24 25 26 27 rings", "6 21 31 32 33 34 35 rings", "6 4 9 10 11 12 13 rings", "6 8 14 22 23 29 30 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 76 } } }