PC-Compounds ::= { { id { id cid 60410896 }, 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 }, element { s, s, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 14, 14, 14, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 10, 22, 15, 16, 13, 19, 28, 20, 29, 9, 13, 38, 12, 15, 9, 10, 30, 31, 32, 33, 34, 35, 12, 13, 36, 37, 16, 15, 17, 18, 39, 19, 40, 21, 41, 20, 21, 42, 23, 24, 25, 43, 26, 44, 27, 45, 27, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, 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, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 338, 10, -3 }, { -1372, 10, -3 }, { -49499, 10, -4 }, { 19945, 10, -4 }, { 41418, 10, -4 }, { -39589, 10, -4 }, { -21622, 10, -4 }, { -24163, 10, -4 }, { -3764, 10, -3 }, { -1238, 10, -3 }, { -462, 10, -2 }, { -32777, 10, -4 }, { -45442, 10, -4 }, { 2502, 10, -4 }, { -11012, 10, -4 }, { -30486, 10, -4 }, { 4784, 10, -4 }, { 13279, 10, -4 }, { 17842, 10, -4 }, { 28619, 10, -4 }, { 26336, 10, -4 }, { 1517, 10, -3 }, { 1068, 10, -3 }, { 28853, 10, -4 }, { 19874, 10, -4 }, { 38045, 10, -4 }, { 33556, 10, -4 }, { 8391, 10, -4 }, { 51856, 10, -4 }, { -23588, 10, -4 }, { -23681, 10, -4 }, { -38478, 10, -4 }, { -45714, 10, -4 }, { -12922, 10, -4 }, { -13068, 10, -4 }, { -50669, 10, -4 }, { -52936, 10, -4 }, { -36633, 10, -4 }, { -376, 10, -2 }, { -391, 10, -3 }, { 12192, 10, -4 }, { 34215, 10, -4 }, { 275, 10, -4 }, { 32538, 10, -4 }, { 16391, 10, -4 }, { 48698, 10, -4 }, { 40713, 10, -4 }, { 2447, 10, -4 }, { 2446, 10, -4 }, { 11926, 10, -4 }, { 61345, 10, -4 }, { 51686, 10, -4 }, { 51713, 10, -4 } }, y { { -24219, 10, -4 }, { 20923, 10, -4 }, { 734, 10, -4 }, { 16505, 10, -4 }, { 16288, 10, -4 }, { -12465, 10, -4 }, { 12385, 10, -4 }, { -24225, 10, -4 }, { -24166, 10, -4 }, { -24136, 10, -4 }, { 9954, 10, -4 }, { 13576, 10, -4 }, { -809, 10, -4 }, { 16066, 10, -4 }, { 15989, 10, -4 }, { 18056, 10, -4 }, { 1625, 10, -3 }, { 15959, 10, -4 }, { 16323, 10, -4 }, { 16217, 10, -4 }, { 16036, 10, -4 }, { -24097, 10, -4 }, { -23976, 10, -4 }, { -24124, 10, -4 }, { -23883, 10, -4 }, { -24029, 10, -4 }, { -23907, 10, -4 }, { 16604, 10, -4 }, { 1617, 10, -3 }, { -15474, 10, -4 }, { -33146, 10, -4 }, { -32875, 10, -4 }, { -24781, 10, -4 }, { -1512, 10, -3 }, { -33046, 10, -4 }, { 18914, 10, -4 }, { 6447, 10, -4 }, { -12913, 10, -4 }, { 19734, 10, -4 }, { 16357, 10, -4 }, { 15523, 10, -4 }, { 15866, 10, -4 }, { -2393, 10, -3 }, { -24195, 10, -4 }, { -23771, 10, -4 }, { -24025, 10, -4 }, { -23816, 10, -4 }, { 25694, 10, -4 }, { 7483, 10, -4 }, { 16727, 10, -4 }, { 16255, 10, -4 }, { 25188, 10, -4 }, { 6988, 10, -4 } }, z { { 14809, 10, -4 }, { -26427, 10, -4 }, { 16534, 10, -4 }, { 26988, 10, -4 }, { 9339, 10, -4 }, { 196, 10, -4 }, { -3342, 10, -4 }, { 15495, 10, -4 }, { 8312, 10, -4 }, { 5765, 10, -4 }, { -5615, 10, -4 }, { -114, 10, -2 }, { 5044, 10, -4 }, { -5134, 10, -4 }, { -10215, 10, -4 }, { -24241, 10, -4 }, { 8625, 10, -4 }, { -1399, 10, -3 }, { 1353, 10, -3 }, { 4675, 10, -4 }, { -9085, 10, -4 }, { 1353, 10, -4 }, { -11853, 10, -4 }, { 4067, 10, -4 }, { -22344, 10, -4 }, { -6424, 10, -4 }, { -1963, 10, -3 }, { 3535, 10, -3 }, { -382, 10, -4 }, { 22099, 10, -4 }, { 21863, 10, -4 }, { 1723, 10, -4 }, { 15691, 10, -4 }, { -4, 10, -2 }, { -565, 10, -4 }, { -1159, 10, -4 }, { -13523, 10, -4 }, { -9512, 10, -4 }, { -32203, 10, -4 }, { 15116, 10, -4 }, { -24785, 10, -4 }, { -16537, 10, -4 }, { -14817, 10, -4 }, { 14295, 10, -4 }, { -32632, 10, -4 }, { -4311, 10, -4 }, { -27797, 10, -4 }, { 33925, 10, -4 }, { 34144, 10, -4 }, { 45714, 10, -4 }, { 5082, 10, -4 }, { -6597, 10, -4 }, { -6351, 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 "0399CC1000000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 783567, 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 { 40602, 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 { "12422481 6 18338498825404411882", "13149001 5 18266172829595118486", "13165054 49 11975114733258167808", "13402501 40 18408887347215480758", "13583140 156 17632576093700254201", "13615921 28 17845095069572394017", "13617811 41 17386286459967971581", "14040221 97 18337680840941936980", "14251757 17 18262521377296368922", "144659 39 18118091828344037784", "14659021 117 16613088764571965982", "17093844 170 18261396675664134052", "20600515 1 17618483403805446602", "20691752 17 17821734957208649843", "20764821 26 18040985225044765079", "20905425 154 18335982059824963222", "21421861 104 17560530486457165368", "22182313 1 18114457877820728317", "23419403 2 18342188738976872166", "238918 7 18267582592860374338", "3052486 1 17530963566413539430", "35225 105 16832570474961490025", "4093350 32 17917429779406217031", "469060 322 17029712656456001883", "508706 21 18186515510497751855", "5265222 85 17979081806164065564", "59755656 215 18408322193985885356", "6823239 73 18114460050916047565" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57694, 10, -2 }, { 862, 10, -2 }, { 418, 10, -2 }, { 274, 10, -2 }, { 419, 10, -2 }, { 215, 10, -2 }, { 97, 10, -2 }, { -2, 10, -2 }, { -16, 10, -2 }, { -142, 10, -2 }, { -49, 10, -2 }, { -63, 10, -2 }, { -102, 10, -2 }, { 356, 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 { 1193181, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3329, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 85, 125, 182, 23, 84, 27, 163, 93, 6, 134, 143, 140, 148, 199, 99, 142, 4, 171, 181, 15, 158, 100, 119, 40, 189, 126, 211, 11, 13, 30, 130, 5, 188, 104, 111, 172, 72, 209, 214, 109, 175, 138, 45, 149, 9, 201, 195, 77, 161, 200, 103, 114, 98, 220, 135, 81, 12, 39, 63, 67, 90, 44, 34, 157, 217, 136, 150, 102, 43, 173, 153, 1, 141, 219, 170, 113, 76, 207, 91, 108, 124, 160, 145, 96, 107, 174, 117, 73, 156, 10, 78, 165, 29, 164, 198, 21, 216, 223, 185, 208, 193, 2, 213, 105, 122, 49, 152, 17, 58, 53, 48, 7, 177, 180, 18, 22, 204, 144, 197, 94, 79, 215, 190, 33, 167, 50, 112, 20, 131, 147, 129, 168, 110, 137, 59, 41, 183, 155, 25, 36, 120, 57, 194, 192, 154, 60, 212, 101, 47, 42, 146, 70, 24, 19, 186, 65, 132, 89, 178, 225, 179, 184, 69, 203, 121, 82, 166, 95, 221, 37, 205, 123, 71, 128, 35, 66, 55, 31, 139, 54, 191, 187, 26, 118, 51, 116, 88, 218, 222, 176, 210, 151, 46, 75, 32, 196, 202, 8, 97, 159, 52, 68, 115, 169, 87, 133, 74, 64, 206, 106, 83, 127, 28, 16, 224, 80, 38, 14, 162, 92, 86, 61, 62, 56 } } } } }, 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 -0.33", "10 0.23", "11 0.24", "12 0.05", "13 0.57", "14 0.05", "15 0.33", "16 -0.11", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.08", "20 0.08", "21 -0.15", "22 0.1", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.28", "29 0.28", "3 -0.57", "38 0.37", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.36", "6 -0.73", "7 -0.57", "9 0.3" } }, { 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 { 11, 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 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 2 7 12 15 16 rings", "6 14 17 18 19 20 21 rings", "6 22 23 24 25 26 27 rings" } } }, count { heavy-atom 29, 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 2 } } }