PC-Compounds ::= { { id { id cid 46951524 }, 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 }, element { f, 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 19, 11, 17, 21, 9, 14, 31, 7, 14, 14, 15, 11, 23, 8, 11, 12, 15, 10, 29, 30, 13, 16, 19, 20, 18, 22, 32, 24, 33, 23, 34, 25, 35, 26, 27, 36, 37, 38, 39, 40, 41, 42, 43, 25, 44, 45, 28, 46, 28, 47, 48 }, order { single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -33591, 10, -4 }, { -16106, 10, -4 }, { 23186, 10, -4 }, { 2624, 10, -4 }, { 354, 10, -3 }, { -25287, 10, -4 }, { -10829, 10, -4 }, { -17724, 10, -4 }, { 30466, 10, -4 }, { 45238, 10, -4 }, { -17411, 10, -4 }, { -32152, 10, -4 }, { 52506, 10, -4 }, { 9087, 10, -4 }, { -994, 10, -3 }, { 51667, 10, -4 }, { -23629, 10, -4 }, { 66203, 10, -4 }, { -39626, 10, -4 }, { -38586, 10, -4 }, { -8284, 10, -4 }, { 45842, 10, -4 }, { -29197, 10, -4 }, { 65366, 10, -4 }, { 72633, 10, -4 }, { -53533, 10, -4 }, { -52494, 10, -4 }, { -59969, 10, -4 }, { 28316, 10, -4 }, { 27284, 10, -4 }, { 28004, 10, -4 }, { -14328, 10, -4 }, { 46147, 10, -4 }, { -24365, 10, -4 }, { 72018, 10, -4 }, { -32914, 10, -4 }, { -11137, 10, -4 }, { -10301, 10, -4 }, { 2283, 10, -4 }, { 41212, 10, -4 }, { 383, 10, -2 }, { 53034, 10, -4 }, { -35822, 10, -4 }, { 70373, 10, -4 }, { 83298, 10, -4 }, { -59351, 10, -4 }, { -57505, 10, -4 }, { -70798, 10, -4 } }, y { { 6446, 10, -4 }, { -25431, 10, -4 }, { 8029, 10, -4 }, { -289, 10, -3 }, { 20758, 10, -4 }, { -16892, 10, -4 }, { -192, 10, -3 }, { 987, 10, -3 }, { -4105, 10, -4 }, { -1689, 10, -4 }, { -14483, 10, -4 }, { 10884, 10, -4 }, { 452, 10, -3 }, { 8664, 10, -4 }, { 21, 10, -1 }, { -5759, 10, -4 }, { -3546, 10, -3 }, { 6662, 10, -4 }, { 9104, 10, -4 }, { 13642, 10, -4 }, { -26483, 10, -4 }, { 8964, 10, -4 }, { -29951, 10, -4 }, { -3617, 10, -4 }, { 2593, 10, -4 }, { 10083, 10, -4 }, { 1462, 10, -3 }, { 1284, 10, -3 }, { -8462, 10, -4 }, { -11629, 10, -4 }, { 16736, 10, -4 }, { 30791, 10, -4 }, { -10589, 10, -4 }, { -45292, 10, -4 }, { 11488, 10, -4 }, { 15053, 10, -4 }, { -35578, 10, -4 }, { -17799, 10, -4 }, { -26974, 10, -4 }, { 501, 10, -4 }, { 16625, 10, -4 }, { 13374, 10, -4 }, { -34722, 10, -4 }, { -6779, 10, -4 }, { 4262, 10, -4 }, { 8695, 10, -4 }, { 16764, 10, -4 }, { 136, 10, -2 } }, z { { 23032, 10, -4 }, { 3579, 10, -4 }, { 1411, 10, -4 }, { -15, 10, -2 }, { 3049, 10, -4 }, { -1475, 10, -3 }, { -1868, 10, -4 }, { 1, 10, -2 }, { -607, 10, -4 }, { 816, 10, -4 }, { -4505, 10, -4 }, { -287, 10, -4 }, { -9341, 10, -4 }, { 969, 10, -4 }, { 2542, 10, -4 }, { 12506, 10, -4 }, { -1859, 10, -4 }, { -7809, 10, -4 }, { 11355, 10, -4 }, { -12352, 10, -4 }, { 15681, 10, -4 }, { -21946, 10, -4 }, { -1316, 10, -3 }, { 1404, 10, -3 }, { 3882, 10, -4 }, { 10931, 10, -4 }, { -12775, 10, -4 }, { -1134, 10, -4 }, { -10438, 10, -4 }, { 6729, 10, -4 }, { 3353, 10, -4 }, { 4234, 10, -4 }, { 20525, 10, -4 }, { 2577, 10, -4 }, { -15619, 10, -4 }, { -21523, 10, -4 }, { 21036, 10, -4 }, { 22002, 10, -4 }, { 12941, 10, -4 }, { -27118, 10, -4 }, { -19917, 10, -4 }, { -28943, 10, -4 }, { -20232, 10, -4 }, { 23144, 10, -4 }, { 5078, 10, -4 }, { 19996, 10, -4 }, { -22169, 10, -4 }, { -1463, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC6C6400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 810337, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40597, 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 { "10050765 1 18125154081138291881", "10906281 52 18130520659912087844", "1100329 8 18411980295131554801", "11007060 377 18341324574456305521", "11135926 11 17168133552102199234", "11315181 36 17704069625219185864", "11405975 8 18271242824251371784", "11578080 2 16484989514026940315", "12035758 1 18271545151447090403", "12236239 1 17894911824219076172", "12597179 24 18130792230578455798", "12616971 3 17676488367704687004", "12788726 201 18340204077534094472", "13140716 1 18270961365932349296", "13533116 47 17774161172402881334", "13726171 33 17981637015067605524", "13911987 19 18337659820781257045", "13947920 75 18130777958570526347", "14674994 50 15625081213359085663", "14790565 3 18196658397673882393", "14866123 147 18338233877441354451", "15021287 119 17385443228115301885", "15131766 46 16228045710877949068", "15361156 5 17846495980762762260", "1577012 14 18187082893585013708", "15849732 13 17748828496948740789", "19319366 153 18113893815218057330", "20511986 3 18114449133488846508", "21236236 1 18341047514157400679", "21424621 283 17559689347387791369", "23198884 109 17060058116393347552", "23559900 14 18130215060484098328", "23569914 2 15794790871666760437", "23569943 247 17057823805813859694", "23576562 1 18188489194031152125", "25269216 80 18117865371983181262", "283562 15 18128818534767296393", "3178227 256 18336277773478142713", "3383291 50 17917990624736525615", "3759504 43 17967537869863039139", "4015057 19 17274527827963262784", "4073 2 16917343758383016796", "497634 4 15285362816428631909", "5080951 261 17986360413629391494", "5104073 3 18271239547418061744", "559249 180 18409443700278464078", "59755656 520 18343863303986594157", "6669772 16 18270402681309123983", "7226269 152 18343580724533849769" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54405, 10, -2 }, { 1647, 10, -2 }, { 282, 10, -2 }, { 156, 10, -2 }, { 2395, 10, -2 }, { 308, 10, -2 }, { 1, 10, -2 }, { -56, 10, -1 }, { -38, 10, -2 }, { -42, 10, -1 }, { 33, 10, -2 }, { 1, 10, -2 }, { 1, 10, -1 }, { -135, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1201789, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2939, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 184, 197, 169, 153, 103, 150, 47, 173, 183, 206, 167, 147, 202, 78, 168, 86, 162, 129, 124, 56, 24, 196, 133, 54, 200, 59, 105, 114, 175, 216, 201, 92, 42, 156, 17, 208, 212, 97, 132, 215, 101, 51, 199, 116, 171, 64, 187, 210, 195, 213, 144, 100, 166, 104, 106, 190, 155, 122, 177, 179, 145, 198, 35, 84, 205, 87, 112, 209, 37, 29, 67, 214, 75, 74, 49, 157, 165, 126, 164, 180, 123, 108, 191, 130, 7, 98, 163, 154, 94, 186, 172, 118, 55, 152, 44, 143, 11, 125, 158, 204, 14, 159, 211, 192, 22, 140, 8, 81, 57, 34, 19, 139, 148, 46, 13, 136, 91, 62, 137, 45, 189, 20, 161, 181, 85, 77, 170, 115, 151, 178, 32, 58, 39, 113, 160, 134, 194, 80, 38, 121, 12, 111, 79, 185, 43, 65, 76, 25, 31, 36, 142, 99, 9, 135, 69, 119, 90, 72, 88, 66, 174, 82, 107, 89, 28, 176, 83, 15, 149, 53, 128, 203, 41, 71, 61, 70, 188, 146, 182, 18, 110, 27, 102, 50, 141, 95, 48, 60, 193, 16, 131, 63, 40, 127, 207, 30, 52, 138, 109, 26, 120, 10, 96, 73, 117, 33, 93, 21, 3, 23, 2, 68, 6, 5, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.19", "10 -0.14", "11 0.13", "13 -0.14", "14 0.72", "15 0.16", "16 -0.15", "17 -0.3", "18 -0.15", "19 0.19", "2 0.05", "20 -0.15", "21 0.26", "22 0.14", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.87", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.62", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.62", "6 -0.57", "7 0.36", "9 0.51" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 3 donor", "1 4 acceptor", "3 2 6 11 cation", "4 3 4 5 14 cation", "5 2 6 11 17 23 rings", "6 10 13 16 18 24 25 rings", "6 12 19 20 26 27 28 rings", "6 4 5 7 8 14 15 rings" } } }, count { heavy-atom 28, 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 3 } } }