PC-Compounds ::= { { id { id cid 62276 }, 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 }, element { cl, f, f, f, o, o, o, o, o, o, o, n, 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 }, charge { { aid 10, value -1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 27, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 24, 29, 29, 29, 14, 19, 15, 20, 26, 30, 19, 26, 12, 12, 16, 16, 17, 19, 23, 26, 32, 17, 18, 21, 33, 21, 34, 24, 25, 35, 27, 28, 29, 36, 37, 38, 27, 28, 39, 40, 41, 31, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 23, bottom 26, below 32, parity any, 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 }, conformers { { x { { 23891, 10, -4 }, { 50387, 10, -4 }, { 61976, 10, -4 }, { 48301, 10, -4 }, { -18726, 10, -4 }, { 7596, 10, -4 }, { -11631, 10, -4 }, { -35975, 10, -4 }, { 2, 10, -1 }, { -46444, 10, -4 }, { -53468, 10, -4 }, { -44305, 10, -4 }, { -22373, 10, -4 }, { -21819, 10, -4 }, { -5063, 10, -4 }, { -31018, 10, -4 }, { -9397, 10, -4 }, { -13708, 10, -4 }, { -26616, 10, -4 }, { 17915, 10, -4 }, { -26685, 10, -4 }, { 38551, 10, -4 }, { -31758, 10, -4 }, { 26197, 10, -4 }, { 19953, 10, -4 }, { -9008, 10, -4 }, { 36515, 10, -4 }, { 30273, 10, -4 }, { 49577, 10, -4 }, { -29, 10, -3 }, { -4849, 10, -4 }, { -25876, 10, -4 }, { -2842, 10, -4 }, { -10386, 10, -4 }, { -33307, 10, -4 }, { -40841, 10, -4 }, { -34618, 10, -4 }, { -27518, 10, -4 }, { 13664, 10, -4 }, { 43002, 10, -4 }, { 31716, 10, -4 }, { 6993, 10, -4 }, { 4334, 10, -4 }, { 3592, 10, -4 }, { -12277, 10, -4 }, { -9658, 10, -4 } }, y { { 22179, 10, -4 }, { -6262, 10, -4 }, { 843, 10, -4 }, { -15881, 10, -4 }, { -11674, 10, -4 }, { 31885, 10, -4 }, { -46509, 10, -4 }, { -5293, 10, -4 }, { -28696, 10, -4 }, { 11801, 10, -4 }, { 18358, 10, -4 }, { 16653, 10, -4 }, { 11252, 10, -4 }, { -25354, 10, -4 }, { 28097, 10, -4 }, { 20347, 10, -4 }, { 15127, 10, -4 }, { 37192, 10, -4 }, { -2636, 10, -4 }, { 23179, 10, -4 }, { 33317, 10, -4 }, { 5676, 10, -4 }, { -29689, 10, -4 }, { 17974, 10, -4 }, { 19635, 10, -4 }, { -33407, 10, -4 }, { 9221, 10, -4 }, { 10884, 10, -4 }, { -3687, 10, -4 }, { -55237, 10, -4 }, { -69293, 10, -4 }, { -26893, 10, -4 }, { 8001, 10, -4 }, { 47306, 10, -4 }, { 40517, 10, -4 }, { -23584, 10, -4 }, { -40188, 10, -4 }, { -28451, 10, -4 }, { 23679, 10, -4 }, { 5124, 10, -4 }, { 8258, 10, -4 }, { -51867, 10, -4 }, { -55073, 10, -4 }, { -76246, 10, -4 }, { -72734, 10, -4 }, { -69584, 10, -4 } }, z { { 29845, 10, -4 }, { -20476, 10, -4 }, { -3575, 10, -4 }, { -1086, 10, -4 }, { -815, 10, -4 }, { 6407, 10, -4 }, { 3373, 10, -4 }, { 13031, 10, -4 }, { -1991, 10, -4 }, { -18399, 10, -4 }, { 134, 10, -3 }, { -7042, 10, -4 }, { 2552, 10, -4 }, { 1352, 10, -4 }, { 3138, 10, -4 }, { -3541, 10, -4 }, { 5891, 10, -4 }, { -2959, 10, -4 }, { 5649, 10, -4 }, { 3331, 10, -4 }, { -6301, 10, -4 }, { -3454, 10, -4 }, { -928, 10, -3 }, { 13273, 10, -4 }, { -10007, 10, -4 }, { 559, 10, -4 }, { 9883, 10, -4 }, { -13401, 10, -4 }, { -7085, 10, -4 }, { 325, 10, -3 }, { 6536, 10, -4 }, { 1143, 10, -3 }, { 10841, 10, -4 }, { -513, 10, -3 }, { -11048, 10, -4 }, { -8899, 10, -4 }, { -8101, 10, -4 }, { -19312, 10, -4 }, { -17894, 10, -4 }, { 17593, 10, -4 }, { -23844, 10, -4 }, { 10711, 10, -4 }, { -6682, 10, -4 }, { 6526, 10, -4 }, { -737, 10, -4 }, { 1637, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000F34400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 82207, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4068, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10940486 97 18188217610516727940", "11014199 57 17832990829435233578", "11285246 1 17907823492243065311", "11513181 2 17479729421294409174", "12156800 1 15547625970542841893", "12422481 6 18053968396317423491", "12553582 1 17831863821331883145", "13402501 40 18343025471261880724", "13785724 45 17473564902000452275", "14251757 5 18265351636781166998", "14659021 117 18265606762075448824", "14725015 67 18413102883523751015", "15320294 125 17969204669730919298", "15439362 3 17038375493881744500", "15840311 113 12758261664545100629", "15927050 60 18268709416717643365", "16719943 64 18409449142329244502", "17627616 140 17976825285384782318", "17974551 9 17058673934407254577", "20775438 99 17406515553835942703", "20775530 9 18126857224902515330", "21133410 230 17828524377191432123", "21781051 124 18186527622711689161", "23559900 14 18340763827721516608", "3027735 51 18197782098631296617", "3298306 158 18267860584523467653", "3383291 50 18410570725714840235", "340366 18 18113902688404375397", "373842 8 17543909010477756858", "3882209 13 17477449446827570710", "45266715 3 18125971997429559356", "463206 1 18343297046407604517", "474144 1 17824249411457669058", "508706 21 18339923817742834878", "5265222 85 18336840710093221876", "5309563 4 16969424599785163959", "57307002 29 18261403281482111190", "613672 6 17547834704674180135" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57195, 10, -2 }, { 962, 10, -2 }, { 785, 10, -2 }, { 152, 10, -2 }, { 795, 10, -2 }, { 1547, 10, -2 }, { -56, 10, -2 }, { -61, 10, -2 }, { 268, 10, -2 }, { -78, 10, -1 }, { -107, 10, -2 }, { 14, 10, -1 }, { -72, 10, -2 }, { 208, 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 { 1209617, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3225, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 147, 30, 95, 144, 37, 158, 91, 223, 177, 178, 184, 128, 18, 203, 53, 66, 208, 174, 142, 35, 61, 93, 185, 179, 165, 154, 65, 90, 88, 33, 172, 29, 133, 186, 195, 57, 82, 159, 83, 64, 119, 160, 135, 209, 129, 109, 58, 39, 226, 161, 163, 231, 70, 17, 236, 213, 42, 10, 43, 105, 192, 122, 21, 150, 175, 202, 157, 111, 38, 212, 47, 173, 81, 62, 96, 229, 221, 153, 8, 67, 116, 100, 166, 36, 76, 216, 188, 189, 204, 137, 164, 237, 102, 27, 117, 68, 113, 73, 198, 182, 11, 92, 191, 124, 44, 107, 211, 180, 41, 48, 20, 3, 110, 54, 145, 99, 4, 224, 232, 60, 123, 183, 51, 222, 103, 227, 59, 233, 162, 134, 72, 25, 7, 126, 101, 132, 78, 77, 63, 217, 220, 167, 31, 199, 23, 32, 138, 94, 201, 130, 114, 214, 234, 218, 5, 136, 2, 156, 151, 205, 52, 19, 40, 200, 115, 86, 152, 230, 89, 194, 80, 97, 187, 197, 193, 181, 106, 120, 74, 24, 6, 176, 146, 225, 206, 14, 49, 12, 196, 26, 170, 55, 149, 13, 15, 108, 22, 69, 169, 235, 45, 215, 125, 207, 9, 46, 143, 155, 171, 98, 34, 131, 140, 127, 228, 210, 75, 112, 190, 148, 28, 50, 84, 56, 121, 118, 87, 104, 168, 71, 16, 219, 141, 139, 85, 79 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.18", "10 -0.52", "11 -0.52", "12 0.91", "13 0.09", "14 0.34", "15 0.08", "16 0.13", "17 -0.15", "18 -0.15", "19 0.63", "2 -0.34", "20 0.08", "21 -0.15", "22 -0.14", "24 0.18", "25 -0.15", "26 0.66", "27 -0.15", "28 -0.15", "29 1.16", "3 -0.34", "30 0.28", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "5 -0.43", "6 -0.17", "7 -0.43", "8 -0.57", "9 -0.57" } }, { 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 { 1, 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 { "8", "1 10 acceptor", "1 10 anion", "1 11 acceptor", "1 6 acceptor", "1 8 acceptor", "1 9 acceptor", "6 13 15 16 17 18 21 rings", "6 20 22 24 25 27 28 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }