PC-Compounds ::= { { id { id cid 1684 }, 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 }, element { f, f, f, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 24, 25, 25, 25, 26 }, aid2 { 27, 27, 27, 12, 13, 7, 19, 9, 26, 24, 23, 26, 23, 11, 12, 28, 29, 19, 30, 31, 32, 33, 14, 15, 17, 20, 18, 21, 17, 18, 23, 34, 35, 22, 36, 37, 38, 39, 40, 41, 24, 42, 25, 43, 44, 45, 27 }, order { single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -77113, 10, -4 }, { -70416, 10, -4 }, { -79967, 10, -4 }, { 16891, 10, -4 }, { 69364, 10, -4 }, { -57909, 10, -4 }, { 82525, 10, -4 }, { -46198, 10, -4 }, { -44561, 10, -4 }, { 39652, 10, -4 }, { 48989, 10, -4 }, { 25059, 10, -4 }, { 3424, 10, -4 }, { -4342, 10, -4 }, { -258, 10, -3 }, { -24118, 10, -4 }, { -18114, 10, -4 }, { -16352, 10, -4 }, { 63462, 10, -4 }, { 1907, 10, -4 }, { 5571, 10, -4 }, { 71797, 10, -4 }, { -38296, 10, -4 }, { 83743, 10, -4 }, { 96613, 10, -4 }, { -57989, 10, -4 }, { -71044, 10, -4 }, { 41051, 10, -4 }, { 42151, 10, -4 }, { 47396, 10, -4 }, { 46726, 10, -4 }, { 22379, 10, -4 }, { 23476, 10, -4 }, { -24025, 10, -4 }, { -20821, 10, -4 }, { 965, 10, -3 }, { 6336, 10, -4 }, { -5477, 10, -4 }, { 10357, 10, -4 }, { 13275, 10, -4 }, { -622, 10, -4 }, { 69783, 10, -4 }, { 96048, 10, -4 }, { 99557, 10, -4 }, { 104501, 10, -4 } }, y { { 5285, 10, -4 }, { 21103, 10, -4 }, { 3298, 10, -4 }, { -1532, 10, -4 }, { -9719, 10, -4 }, { -12652, 10, -4 }, { -7908, 10, -4 }, { 6153, 10, -4 }, { -16599, 10, -4 }, { 485, 10, -4 }, { 2229, 10, -4 }, { -57, 10, -4 }, { -2372, 10, -4 }, { 9214, 10, -4 }, { -14811, 10, -4 }, { -4078, 10, -4 }, { 8361, 10, -4 }, { -15665, 10, -4 }, { 2312, 10, -4 }, { 22621, 10, -4 }, { -27323, 10, -4 }, { 12172, 10, -4 }, { -496, 10, -3 }, { 5245, 10, -4 }, { 10817, 10, -4 }, { 887, 10, -4 }, { 7495, 10, -4 }, { 8681, 10, -4 }, { -8678, 10, -4 }, { -5863, 10, -4 }, { 11633, 10, -4 }, { 9163, 10, -4 }, { -8515, 10, -4 }, { 17492, 10, -4 }, { -25464, 10, -4 }, { 22254, 10, -4 }, { 2621, 10, -3 }, { 30003, 10, -4 }, { -28783, 10, -4 }, { -27005, 10, -4 }, { -36115, 10, -4 }, { 22754, 10, -4 }, { 21685, 10, -4 }, { 6531, 10, -4 }, { 8658, 10, -4 } }, z { { -15399, 10, -4 }, { -2072, 10, -4 }, { 6126, 10, -4 }, { 8469, 10, -4 }, { -6355, 10, -4 }, { -3197, 10, -4 }, { -2279, 10, -4 }, { 104, 10, -4 }, { -1631, 10, -4 }, { 1179, 10, -4 }, { -10801, 10, -4 }, { -3121, 10, -4 }, { 648, 10, -3 }, { 637, 10, -3 }, { 4542, 10, -4 }, { 2384, 10, -4 }, { 4323, 10, -4 }, { 2493, 10, -4 }, { -6572, 10, -4 }, { 8424, 10, -4 }, { 4611, 10, -4 }, { -2896, 10, -4 }, { 276, 10, -4 }, { -272, 10, -4 }, { 419, 10, -3 }, { -204, 10, -3 }, { -3339, 10, -4 }, { 8347, 10, -4 }, { 6687, 10, -4 }, { -18033, 10, -4 }, { -15972, 10, -4 }, { -8406, 10, -4 }, { -991, 10, -3 }, { 4242, 10, -4 }, { 975, 10, -4 }, { 1616, 10, -3 }, { -918, 10, -4 }, { 11742, 10, -4 }, { -5121, 10, -4 }, { 12388, 10, -4 }, { 6708, 10, -4 }, { -2151, 10, -4 }, { 5391, 10, -4 }, { 13826, 10, -4 }, { -3091, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000069400000002" }, { 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 { 467124, 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 { 30447, 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 { "10 15 7997967972903221128", "10050765 1 18051696546999826658", "10165383 225 18187080646947956599", "106641 1 8862937277583724222", "10670039 82 18411980226881803801", "10883706 142 16081088181943393433", "11135609 187 18410012104698121675", "11135609 99 11527365144348175101", "11315181 36 17703514358851331635", "12539745 222 16588608490745997665", "12838862 33 18338504305703325752", "13540713 5 17983579594146277307", "13914758 101 17676204654971159924", "14123256 10 18411139129838441956", "14251764 18 9655574114983775794", "14251764 46 15769777961418267052", "14344974 52 18342170116341379581", "15183329 4 18343302548065207056", "15849732 13 18113902675861676086", "16087824 20 18341897326074300665", "18006028 8 16774079570162550280", "18681886 176 17846207891583362483", "20238998 120 18131634500057854680", "20554085 129 18343290475856903746", "21095086 128 10952057749951440812", "21150785 3 17203610380248701525", "21267235 1 18342176722344218907", "21792961 116 18408889529712956275", "22224240 67 11746938702387244081", "23559900 14 18271522121906315480", "23576562 1 18265043825107176093", "246663 6 8935002573120479908", "249057 3 18334016124945472004", "2838139 119 16588023541057079431", "3009799 131 18411421721860265864", "335352 9 18341889706410939759", "3633792 109 18410015395302297266", "4093350 32 15864340325716359840", "4325135 7 18407760326496111004", "5283156 175 18410293593403323986", "5937810 71 17988366954085150513", "59755656 520 17240480351266972082", "6138700 20 18411984667413120930", "6201320 215 16734089177188831692", "99344 41 18408886239831674542", "9953998 17 11963392934557150469" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50128, 10, -2 }, { 279, 10, -1 }, { 184, 10, -2 }, { 87, 10, -2 }, { 2538, 10, -2 }, { 41, 10, -2 }, { 9, 10, -2 }, { -867, 10, -2 }, { 585, 10, -2 }, { -103, 10, -2 }, { -3, 10, -1 }, { -1, 10, -1 }, { -9, 10, -2 }, { 42, 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 { 1076084, 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 { 2814, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 48, 32, 13, 40, 26, 51, 47, 25, 58, 68, 53, 5, 33, 23, 49, 3, 67, 17, 42, 37, 16, 21, 29, 65, 19, 41, 30, 62, 57, 55, 12, 43, 18, 66, 45, 34, 24, 63, 70, 61, 6, 64, 44, 1, 22, 59, 8, 35, 50, 36, 54, 27, 31, 4, 38, 9, 60, 20, 14, 56, 28, 7, 52, 69, 15, 10, 39, 11, 46 } } } } }, 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 -0.34", "11 0.18", "12 0.28", "13 0.08", "14 -0.14", "15 -0.14", "16 0.05", "17 -0.15", "18 -0.15", "19 -0.04", "2 -0.34", "20 0.14", "21 0.14", "22 -0.15", "23 0.46", "24 0.11", "25 0.18", "26 0.3", "27 1.2", "3 -0.34", "34 0.15", "35 0.15", "4 -0.36", "42 0.15", "5 -0.02", "6 -0.02", "7 -0.41", "8 -0.57", "9 -0.41" } }, { 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 { 7, 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 { "6", "1 4 acceptor", "1 7 acceptor", "3 8 9 23 cation", "5 5 7 19 22 24 rings", "5 6 8 9 23 26 rings", "6 13 14 15 16 17 18 rings" } } }, count { heavy-atom 27, 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 1 } } }