PC-Compounds ::= { { id { id cid 68551583 }, 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 }, element { o, o, n, n, 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, 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, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 17, 17, 17, 18, 19, 19, 19, 20, 20, 22, 22, 22, 23, 24, 24, 24, 24, 25, 25, 26, 26, 27, 29, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35 }, aid2 { 16, 28, 10, 11, 12, 15, 16, 40, 18, 21, 22, 28, 29, 21, 27, 55, 21, 23, 26, 32, 33, 13, 16, 15, 36, 37, 14, 17, 14, 19, 18, 38, 39, 41, 42, 43, 20, 44, 45, 46, 23, 47, 26, 48, 49, 54, 25, 28, 50, 51, 27, 30, 52, 53, 31, 56, 57, 58, 34, 59, 35, 60, 61, 62, 63, 64, 65, 66, 35, 67, 68 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 62937, 10, -4 }, { -42885, 10, -4 }, { 40892, 10, -4 }, { 64936, 10, -4 }, { 981, 10, -4 }, { -27886, 10, -4 }, { -22418, 10, -4 }, { -12881, 10, -4 }, { -2332, 10, -4 }, { 45229, 10, -4 }, { 49284, 10, -4 }, { 28403, 10, -4 }, { 35151, 10, -4 }, { 24539, 10, -4 }, { 58664, 10, -4 }, { 58171, 10, -4 }, { 21192, 10, -4 }, { 118, 10, -2 }, { 35339, 10, -4 }, { 11093, 10, -4 }, { -10869, 10, -4 }, { -21483, 10, -4 }, { -1637, 10, -4 }, { -40796, 10, -4 }, { -45301, 10, -4 }, { -8717, 10, -4 }, { -36169, 10, -4 }, { -37376, 10, -4 }, { -23674, 10, -4 }, { -58893, 10, -4 }, { -40628, 10, -4 }, { 1189, 10, -3 }, { -8979, 10, -4 }, { -63354, 10, -4 }, { -54221, 10, -4 }, { 54906, 10, -4 }, { 43013, 10, -4 }, { 66573, 10, -4 }, { 53127, 10, -4 }, { 7408, 10, -3 }, { 17173, 10, -4 }, { 27798, 10, -4 }, { 12849, 10, -4 }, { 41322, 10, -4 }, { 39614, 10, -4 }, { 25291, 10, -4 }, { 19837, 10, -4 }, { -19186, 10, -4 }, { -28638, 10, -4 }, { -32464, 10, -4 }, { -48641, 10, -4 }, { -10448, 10, -4 }, { -2018, 10, -4 }, { -3197, 10, -4 }, { -20165, 10, -4 }, { -12871, 10, -4 }, { -28702, 10, -4 }, { -26242, 10, -4 }, { -66144, 10, -4 }, { -33984, 10, -4 }, { 17065, 10, -4 }, { 13479, 10, -4 }, { 16739, 10, -4 }, { -19416, 10, -4 }, { -4121, 10, -4 }, { -8711, 10, -4 }, { -73941, 10, -4 }, { -57714, 10, -4 } }, y { { -1219, 10, -4 }, { 17427, 10, -4 }, { -1306, 10, -4 }, { 97, 10, -2 }, { -10302, 10, -4 }, { 3056, 10, -3 }, { -8599, 10, -4 }, { -29054, 10, -4 }, { 29475, 10, -4 }, { -2909, 10, -4 }, { 4803, 10, -4 }, { -6503, 10, -4 }, { -9539, 10, -4 }, { -11724, 10, -4 }, { 14944, 10, -4 }, { 1693, 10, -4 }, { -592, 10, -3 }, { -18011, 10, -4 }, { -13715, 10, -4 }, { -31142, 10, -4 }, { -16369, 10, -4 }, { 3386, 10, -3 }, { -36187, 10, -4 }, { 12673, 10, -4 }, { -1369, 10, -4 }, { 25822, 10, -4 }, { -1142, 10, -3 }, { 20342, 10, -4 }, { 38695, 10, -4 }, { -4346, 10, -4 }, { -24449, 10, -4 }, { 25998, 10, -4 }, { 22896, 10, -4 }, { -17376, 10, -4 }, { -27428, 10, -4 }, { -3351, 10, -4 }, { 9681, 10, -4 }, { 17938, 10, -4 }, { 23918, 10, -4 }, { 13266, 10, -4 }, { 4126, 10, -4 }, { -8444, 10, -4 }, { -1299, 10, -3 }, { -22801, 10, -4 }, { -5887, 10, -4 }, { -15714, 10, -4 }, { -37265, 10, -4 }, { 44599, 10, -4 }, { 32499, 10, -4 }, { 12164, 10, -4 }, { 1841, 10, -3 }, { 15056, 10, -4 }, { 28174, 10, -4 }, { -46417, 10, -4 }, { 93, 10, -3 }, { 37711, 10, -4 }, { 35479, 10, -4 }, { 49144, 10, -4 }, { 3374, 10, -4 }, { -32491, 10, -4 }, { 31366, 10, -4 }, { 15248, 10, -4 }, { 2898, 10, -3 }, { 26033, 10, -4 }, { 25683, 10, -4 }, { 11967, 10, -4 }, { -19689, 10, -4 }, { -37548, 10, -4 } }, z { { 16293, 10, -4 }, { -19061, 10, -4 }, { -12189, 10, -4 }, { -3825, 10, -4 }, { -1915, 10, -4 }, { -723, 10, -3 }, { -2254, 10, -4 }, { 4165, 10, -4 }, { 20006, 10, -4 }, { 767, 10, -4 }, { -22328, 10, -4 }, { -13829, 10, -4 }, { 751, 10, -3 }, { -1668, 10, -4 }, { -15901, 10, -4 }, { 5343, 10, -4 }, { -26738, 10, -4 }, { 445, 10, -4 }, { 217, 10, -2 }, { 4628, 10, -4 }, { 116, 10, -4 }, { 5444, 10, -4 }, { 6339, 10, -4 }, { 4351, 10, -4 }, { 1942, 10, -4 }, { 7426, 10, -4 }, { -1238, 10, -4 }, { -8408, 10, -4 }, { -18613, 10, -4 }, { 2909, 10, -4 }, { -345, 10, -3 }, { 19778, 10, -4 }, { 31273, 10, -4 }, { 696, 10, -4 }, { -2483, 10, -4 }, { -27017, 10, -4 }, { -29842, 10, -4 }, { -22842, 10, -4 }, { -12906, 10, -4 }, { -1225, 10, -4 }, { -2841, 10, -3 }, { -35099, 10, -4 }, { -2711, 10, -3 }, { 22919, 10, -4 }, { 28049, 10, -4 }, { 25544, 10, -4 }, { 6457, 10, -4 }, { 539, 10, -3 }, { 13594, 10, -4 }, { 11384, 10, -4 }, { 9457, 10, -4 }, { 6883, 10, -4 }, { -952, 10, -4 }, { 9594, 10, -4 }, { -4838, 10, -4 }, { -19965, 10, -4 }, { -2777, 10, -3 }, { -16648, 10, -4 }, { 5346, 10, -4 }, { -6425, 10, -4 }, { 11748, 10, -4 }, { 18339, 10, -4 }, { 2914, 10, -3 }, { 32236, 10, -4 }, { 40696, 10, -4 }, { 30437, 10, -4 }, { 1415, 10, -4 }, { -4318, 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 "0416039F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 917164, 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 { 60998, 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 { "10032420 55 18334846226006463913", "10290309 65 18269557135719490527", "10670039 82 18337121081194375894", "10673678 19 17326608104086265853", "11421498 54 18186795872751080675", "12422481 6 17096361740217641390", "12788726 201 18411145752920865562", "13402501 40 18272366520359748849", "13560911 43 18188208805116495201", "13726171 33 18338801108902248393", "14340393 91 17914361008315383518", "14394314 77 18334304175855106357", "14932702 115 18199457766925693241", "15274700 256 18413101781156572712", "15968369 153 17632291349821058032", "16067689 68 17461688781304083666", "161222 10 18053696623207818516", "161222 619 17343468337165667864", "20764821 26 18339345427513872745", "21033650 10 18192458323279526758", "21049683 271 18263367057301274791", "4093350 32 14490732539458074507", "469060 322 18262534619118600513", "6371009 1 18186802516985801189", "6608658 132 18338509850427776855", "77296 10 18189327966773272162" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67368, 10, -2 }, { 1451, 10, -2 }, { 455, 10, -2 }, { 216, 10, -2 }, { 61, 10, -1 }, { 186, 10, -2 }, { 28, 10, -2 }, { -149, 10, -2 }, { -286, 10, -2 }, { -501, 10, -2 }, { 69, 10, -2 }, { 204, 10, -2 }, { 17, 10, -1 }, { -13, 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 { 1442227, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3731, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 10, 91, 103, 50, 109, 57, 101, 47, 123, 108, 60, 51, 55, 53, 93, 107, 54, 52, 34, 117, 79, 81, 112, 98, 11, 129, 106, 76, 116, 104, 89, 42, 5, 84, 77, 27, 105, 124, 33, 114, 68, 128, 102, 78, 31, 63, 118, 13, 7, 111, 74, 120, 29, 122, 62, 97, 94, 37, 21, 100, 88, 16, 38, 56, 82, 86, 95, 87, 75, 49, 40, 39, 66, 46, 67, 6, 28, 59, 36, 17, 12, 99, 119, 58, 44, 23, 113, 35, 15, 30, 130, 90, 20, 24, 85, 70, 71, 26, 73, 61, 25, 110, 115, 126, 72, 3, 64, 8, 19, 41, 32, 14, 18, 69, 65, 22, 43, 83, 92, 125, 127, 45, 2, 9, 80, 48, 96, 121 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "10 -0.24", "11 0.26", "12 -0.33", "13 -0.18", "14 -0.05", "15 0.3", "16 0.71", "17 0.18", "18 0.36", "19 0.18", "2 -0.57", "20 -0.15", "21 0.72", "22 0.3", "23 0.16", "24 0.2", "25 -0.14", "26 0.27", "27 0.1", "28 0.57", "29 0.3", "3 0.05", "30 -0.15", "31 -0.15", "32 0.27", "33 0.27", "34 -0.15", "35 -0.15", "4 -0.73", "40 0.37", "47 0.15", "5 -0.62", "54 0.15", "55 0.4", "59 0.15", "6 -0.66", "60 0.15", "67 0.15", "68 0.15", "7 -0.6", "8 -0.62", "9 -0.81" } }, { 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 { 96, 10, -1 } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 donor", "1 5 acceptor", "1 7 donor", "1 9 cation", "4 5 7 8 21 cation", "5 3 10 12 13 14 rings", "6 25 27 30 31 34 35 rings", "6 3 4 10 11 15 16 rings", "6 5 8 18 20 21 23 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 72 } } }