PC-Compounds ::= { { id { id cid 60184127 }, 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 }, element { f, f, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 36, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40 }, aid2 { 35, 41, 22, 59, 23, 25, 29, 36, 12, 17, 23, 18, 19, 25, 16, 21, 53, 25, 32, 60, 12, 13, 14, 15, 42, 43, 16, 20, 18, 44, 45, 19, 46, 47, 17, 22, 48, 49, 50, 51, 52, 21, 24, 26, 54, 55, 28, 27, 56, 29, 57, 29, 58, 30, 31, 33, 61, 34, 62, 37, 38, 35, 63, 35, 64, 65, 66, 67, 39, 68, 40, 69, 41, 70, 41, 71 }, order { single, single, single, single, double, double, single, single, single, 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, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 17, above 7, top 16, bottom 22, below 48, 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 }, conformers { { x { { -72011, 10, -4 }, { 93714, 10, -4 }, { -52973, 10, -4 }, { -18929, 10, -4 }, { 45697, 10, -4 }, { -7062, 10, -4 }, { -23733, 10, -4 }, { 24874, 10, -4 }, { -29198, 10, -4 }, { 44496, 10, -4 }, { -2028, 10, -4 }, { -11596, 10, -4 }, { -10548, 10, -4 }, { 574, 10, -3 }, { 8146, 10, -4 }, { -24287, 10, -4 }, { -32804, 10, -4 }, { 16051, 10, -4 }, { 17988, 10, -4 }, { -6983, 10, -4 }, { -18879, 10, -4 }, { -41697, 10, -4 }, { -26118, 10, -4 }, { 5141, 10, -4 }, { 38995, 10, -4 }, { -19247, 10, -4 }, { 4928, 10, -4 }, { -38148, 10, -4 }, { -7108, 10, -4 }, { -37619, 10, -4 }, { -50117, 10, -4 }, { 5707, 10, -3 }, { -49061, 10, -4 }, { -61559, 10, -4 }, { -6103, 10, -3 }, { -19724, 10, -4 }, { 61091, 10, -4 }, { 65429, 10, -4 }, { 73467, 10, -4 }, { 77805, 10, -4 }, { 81825, 10, -4 }, { -15081, 10, -4 }, { -6432, 10, -4 }, { -1191, 10, -4 }, { 11113, 10, -4 }, { 14023, 10, -4 }, { 2909, 10, -4 }, { -3912, 10, -3 }, { 11183, 10, -4 }, { 2161, 10, -3 }, { 2517, 10, -3 }, { 12891, 10, -4 }, { -38948, 10, -4 }, { -36473, 10, -4 }, { -45334, 10, -4 }, { 14714, 10, -4 }, { -28926, 10, -4 }, { 14326, 10, -4 }, { -58521, 10, -4 }, { 39015, 10, -4 }, { -28343, 10, -4 }, { -50639, 10, -4 }, { -48654, 10, -4 }, { -70879, 10, -4 }, { -17822, 10, -4 }, { -24792, 10, -4 }, { -25985, 10, -4 }, { 54674, 10, -4 }, { 62762, 10, -4 }, { 76602, 10, -4 }, { 84298, 10, -4 } }, y { { -32615, 10, -4 }, { -6581, 10, -4 }, { 9389, 10, -4 }, { -3456, 10, -3 }, { -7202, 10, -4 }, { 65024, 10, -4 }, { -11887, 10, -4 }, { -10786, 10, -4 }, { 2362, 10, -3 }, { -17405, 10, -4 }, { 1133, 10, -4 }, { -9583, 10, -4 }, { 1281, 10, -3 }, { -4917, 10, -4 }, { 5558, 10, -4 }, { 1174, 10, -3 }, { -238, 10, -4 }, { -15528, 10, -4 }, { -5507, 10, -4 }, { 25903, 10, -4 }, { 32431, 10, -4 }, { 1732, 10, -4 }, { -24713, 10, -4 }, { 32901, 10, -4 }, { -11417, 10, -4 }, { 45547, 10, -4 }, { 46019, 10, -4 }, { -26777, 10, -4 }, { 52251, 10, -4 }, { -24982, 10, -4 }, { -30546, 10, -4 }, { -14637, 10, -4 }, { -2695, 10, -3 }, { -32515, 10, -4 }, { -30716, 10, -4 }, { 70853, 10, -4 }, { -21588, 10, -4 }, { -4965, 10, -4 }, { -18864, 10, -4 }, { -224, 10, -3 }, { -919, 10, -3 }, { -6194, 10, -4 }, { -19063, 10, -4 }, { -9178, 10, -4 }, { 3113, 10, -4 }, { 14091, 10, -4 }, { 9007, 10, -4 }, { -1834, 10, -4 }, { -24661, 10, -4 }, { -18196, 10, -4 }, { -1596, 10, -4 }, { -13905, 10, -4 }, { 25576, 10, -4 }, { 6871, 10, -4 }, { -7879, 10, -4 }, { 28268, 10, -4 }, { 49789, 10, -4 }, { 51309, 10, -4 }, { 10469, 10, -4 }, { -24448, 10, -4 }, { -22039, 10, -4 }, { -31987, 10, -4 }, { -2555, 10, -3 }, { -3545, 10, -3 }, { 81023, 10, -4 }, { 65515, 10, -4 }, { 71751, 10, -4 }, { -2915, 10, -3 }, { 947, 10, -4 }, { -24273, 10, -4 }, { 533, 10, -3 } }, z { { 26346, 10, -4 }, { 20267, 10, -4 }, { -16462, 10, -4 }, { -6287, 10, -4 }, { -23688, 10, -4 }, { 12705, 10, -4 }, { -9764, 10, -4 }, { -14233, 10, -4 }, { -729, 10, -4 }, { -2894, 10, -4 }, { -11488, 10, -4 }, { -17836, 10, -4 }, { -6639, 10, -4 }, { 49, 10, -3 }, { -22316, 10, -4 }, { -5331, 10, -4 }, { -8001, 10, -4 }, { -3465, 10, -4 }, { -2604, 10, -3 }, { -1953, 10, -4 }, { 1475, 10, -4 }, { -20275, 10, -4 }, { -4677, 10, -4 }, { -63, 10, -4 }, { -14226, 10, -4 }, { 6365, 10, -4 }, { 483, 10, -3 }, { 3454, 10, -4 }, { 795, 10, -3 }, { 17277, 10, -4 }, { -2637, 10, -4 }, { 3025, 10, -4 }, { 25008, 10, -4 }, { 5093, 10, -4 }, { 18916, 10, -4 }, { 15716, 10, -4 }, { 14432, 10, -4 }, { -2556, 10, -4 }, { 20259, 10, -4 }, { 3272, 10, -4 }, { 14679, 10, -4 }, { -27683, 10, -4 }, { -19563, 10, -4 }, { 7854, 10, -4 }, { 5722, 10, -4 }, { -18799, 10, -4 }, { -31322, 10, -4 }, { 797, 10, -4 }, { -7039, 10, -4 }, { 5536, 10, -4 }, { -33318, 10, -4 }, { -30888, 10, -4 }, { 1084, 10, -4 }, { -2842, 10, -3 }, { -24054, 10, -4 }, { -2241, 10, -4 }, { 8732, 10, -4 }, { 6213, 10, -4 }, { -24374, 10, -4 }, { 1931, 10, -4 }, { 2212, 10, -3 }, { -13397, 10, -4 }, { 35769, 10, -4 }, { 355, 10, -4 }, { 19303, 10, -4 }, { 23827, 10, -4 }, { 6774, 10, -4 }, { 18881, 10, -4 }, { -11228, 10, -4 }, { 29138, 10, -4 }, { -1029, 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 "0396563F00000001" }, { 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 { 1230964, 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 { 71226, 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 { "10074138 170 18195534683651997569", "11297750 10 18189046668280533077", "11399510 152 18269258103280497354", "11456790 92 18042988609052477251", "12106331 60 18341339920500736876", "12788726 201 18196082245227714229", "14068700 675 17895197739633158986", "14068700 686 18058729083865063526", "15347590 135 18334296483315803354", "15684970 41 18267573788035070787", "16096371 109 16609987033199845328", "16114785 44 17983300322578044657", "18393751 57 17546452180503836416", "18603816 31 14490479659993844994", "19315092 285 18040719199444888900", "19611394 137 18411416224586957362", "21639891 77 18407758140806312709", "21796203 349 18193577755145287827", "22956985 138 17903914800924827639", "2747138 104 18342459227796322814", "3418910 222 18408891750702100468", "376196 1 17123106101821636676", "5171179 24 18267305525210835791", "58083652 198 18339637974995335199", "6376802 137 18261117391194909858", "6697151 62 18268429213019876711", "9555976 147 18264765459950596578", "9896288 288 18267308621059725882", "9961470 85 17834115247378061710" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 78581, 10, -2 }, { 185, 10, -1 }, { 79, 10, -1 }, { 234, 10, -2 }, { 3975, 10, -2 }, { 1885, 10, -2 }, { 5, 10, -2 }, { -2422, 10, -2 }, { 1287, 10, -2 }, { -1182, 10, -2 }, { 603, 10, -2 }, { -26, 10, -2 }, { -123, 10, -2 }, { 137, 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 { 1731395, 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 { 424, 10, 0 } } } } }, 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 { 1, 42, 37, 87, 29, 70, 63, 54, 32, 14, 68, 95, 27, 15, 44, 25, 43, 62, 33, 86, 84, 56, 47, 85, 65, 12, 34, 91, 94, 53, 10, 72, 90, 31, 41, 92, 24, 58, 45, 18, 48, 81, 79, 19, 6, 71, 2, 69, 64, 57, 75, 46, 38, 11, 5, 83, 77, 21, 93, 82, 60, 26, 80, 61, 13, 66, 39, 59, 55, 40, 20, 16, 35, 89, 78, 88, 9, 36, 74, 51, 22, 67, 28, 7, 23, 8, 49, 4, 30, 52, 73, 17, 3, 50, 76 } } } } }, 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 { "52", "1 -0.19", "10 -0.55", "11 0.18", "12 0.3", "13 -0.18", "16 -0.33", "17 0.48", "18 0.3", "19 0.3", "2 -0.19", "21 -0.15", "22 0.28", "23 0.54", "24 -0.15", "25 0.69", "26 -0.15", "27 -0.15", "28 0.09", "29 0.08", "3 -0.68", "30 -0.15", "31 -0.15", "32 0.12", "33 -0.15", "34 -0.15", "35 0.19", "36 0.28", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 -0.15", "41 0.19", "5 -0.57", "53 0.27", "56 0.15", "57 0.15", "58 0.15", "59 0.4", "6 -0.36", "60 0.37", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "68 0.15", "69 0.15", "7 -0.66", "70 0.15", "71 0.15", "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 { 86, 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 { "14", "1 10 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 cation", "1 9 donor", "5 9 13 16 20 21 rings", "6 20 21 24 26 27 29 rings", "6 28 30 31 33 34 35 rings", "6 32 37 38 39 40 41 rings", "6 7 11 12 13 16 17 rings", "6 8 11 14 15 18 19 rings" } } }, count { heavy-atom 41, 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 2 } } }