PC-Compounds ::= { { id { id cid 16358576 }, 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 }, element { o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 13, 13, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 10, 11, 12, 18, 24, 14, 9, 10, 11, 10, 12, 13, 14, 15, 29, 14, 25, 26, 12, 16, 17, 18, 27, 28, 19, 30, 20, 31, 22, 21, 32, 21, 33, 35, 23, 34, 24, 36, 37 }, order { double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, 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 }, conformers { { x { { 4196, 10, -4 }, { 8407, 10, -4 }, { 3153, 10, -3 }, { -45328, 10, -4 }, { -19465, 10, -4 }, { 2857, 10, -4 }, { 21429, 10, -4 }, { -32656, 10, -4 }, { -10143, 10, -4 }, { 915, 10, -3 }, { 10295, 10, -4 }, { 22783, 10, -4 }, { 31084, 10, -4 }, { -20956, 10, -4 }, { -44754, 10, -4 }, { 39301, 10, -4 }, { 32272, 10, -4 }, { -44938, 10, -4 }, { 48709, 10, -4 }, { 4168, 10, -3 }, { 49899, 10, -4 }, { -44796, 10, -4 }, { -4512, 10, -3 }, { -45435, 10, -4 }, { -1139, 10, -3 }, { -10821, 10, -4 }, { -53256, 10, -4 }, { -453, 10, -2 }, { -32897, 10, -4 }, { 3847, 10, -3 }, { 26257, 10, -4 }, { 55072, 10, -4 }, { 42655, 10, -4 }, { -44498, 10, -4 }, { 57226, 10, -4 }, { -45123, 10, -4 }, { -45739, 10, -4 } }, y { { -5867, 10, -4 }, { 35765, 10, -4 }, { 22135, 10, -4 }, { -1087, 10, -3 }, { 16058, 10, -4 }, { 16019, 10, -4 }, { 4357, 10, -4 }, { 11644, 10, -4 }, { 19188, 10, -4 }, { 3679, 10, -4 }, { 24427, 10, -4 }, { 16748, 10, -4 }, { -6172, 10, -4 }, { 15392, 10, -4 }, { 7994, 10, -4 }, { -7238, 10, -4 }, { -15374, 10, -4 }, { -6808, 10, -4 }, { -17504, 10, -4 }, { -25642, 10, -4 }, { -26707, 10, -4 }, { -17654, 10, -4 }, { -29116, 10, -4 }, { -24458, 10, -4 }, { 13754, 10, -4 }, { 29961, 10, -4 }, { 10924, 10, -4 }, { 13453, 10, -4 }, { 1141, 10, -3 }, { -404, 10, -4 }, { -14675, 10, -4 }, { -18371, 10, -4 }, { -32769, 10, -4 }, { -17362, 10, -4 }, { -347, 10, -2 }, { -39475, 10, -4 }, { -2926, 10, -3 } }, z { { 13911, 10, -4 }, { -4957, 10, -4 }, { -11044, 10, -4 }, { -13623, 10, -4 }, { -995, 10, -3 }, { 6549, 10, -4 }, { 1235, 10, -4 }, { 8669, 10, -4 }, { 12117, 10, -4 }, { 8023, 10, -4 }, { -1086, 10, -4 }, { -4571, 10, -4 }, { 414, 10, -4 }, { 2225, 10, -4 }, { 1653, 10, -4 }, { -10806, 10, -4 }, { 10828, 10, -4 }, { -663, 10, -4 }, { -11611, 10, -4 }, { 10023, 10, -4 }, { -1196, 10, -4 }, { 7797, 10, -4 }, { -5, 10, -2 }, { -13437, 10, -4 }, { 21537, 10, -4 }, { 13948, 10, -4 }, { 789, 10, -3 }, { -7822, 10, -4 }, { 18823, 10, -4 }, { -19201, 10, -4 }, { 19837, 10, -4 }, { -2037, 10, -3 }, { 18159, 10, -4 }, { 18595, 10, -4 }, { -1822, 10, -4 }, { 2567, 10, -4 }, { -23108, 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 "00F99CB000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 455106, 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 { 45679, 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 { "10042902 136 18271249326778902462", "10074138 170 16986329174856614481", "10622 236 18129367358768401743", "10928967 22 18201162177864108807", "11315621 136 18263085560074378102", "11796584 16 18201163148019704668", "12107183 9 18269848527891472665", "12174731 88 17976251340157224171", "12390115 104 9439106689787608042", "12422481 6 17203612536385978166", "12633257 1 17774454858008349219", "12892183 10 10952048979137767717", "12969540 114 14923956638729372626", "13009979 54 18202011992518787353", "13690498 29 18114469955084291469", "14480069 147 18188221982593293243", "14576447 43 18410015468000126108", "14848178 5 18343010104032458263", "15209294 21 9294993648957659442", "15537594 2 18261967236600596467", "17492 89 18339361989155757171", "17909252 39 18197784520718285627", "193927 3 18130794421190552574", "20626108 58 18341608209463559594", "20775530 9 18410290311405010987", "21033648 29 13973421127662277801", "21634736 98 18336827588782794891", "221490 88 18334863860931223465", "22393880 68 18040424487020385829", "23379529 103 18342183245265645438", "235170 7 17096356397362811743", "23559900 14 18411973681161487393", "249057 3 18336263423813136253", "2838139 119 11963401768708935214", "341906 21 11314310572298130911", "3737641 26 18120385512636770667", "4280585 95 18263071150464180130", "44062 13 18337106774911208325", "463206 1 18261678082043161851", "7970288 3 18267023851996372414", "88748 71 18410578426796715691" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44962, 10, -2 }, { 1212, 10, -2 }, { 388, 10, -2 }, { 127, 10, -2 }, { 45, 10, -1 }, { 36, 10, -2 }, { 6, 10, -2 }, { -1221, 10, -2 }, { 232, 10, -2 }, { -25, 10, -2 }, { 43, 10, -2 }, { -11, 10, -2 }, { -28, 10, -2 }, { -137, 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 { 977758, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 243, 10, 0 } } } } }, 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 { 1, 214, 120, 200, 131, 187, 173, 197, 185, 165, 68, 99, 222, 97, 110, 179, 199, 141, 224, 182, 169, 88, 47, 205, 103, 76, 43, 221, 106, 191, 206, 218, 144, 202, 152, 155, 14, 158, 117, 212, 189, 115, 138, 113, 150, 198, 87, 164, 203, 195, 61, 208, 223, 4, 109, 140, 105, 80, 234, 123, 118, 114, 204, 85, 41, 64, 201, 71, 148, 107, 175, 154, 211, 160, 127, 121, 230, 89, 174, 69, 19, 65, 153, 139, 151, 8, 98, 219, 62, 192, 163, 10, 137, 33, 91, 52, 188, 94, 58, 39, 161, 102, 11, 124, 183, 72, 31, 59, 181, 145, 220, 77, 172, 104, 132, 67, 216, 95, 111, 25, 233, 82, 24, 194, 168, 126, 37, 92, 79, 190, 147, 54, 135, 63, 156, 177, 217, 73, 45, 83, 228, 186, 22, 166, 40, 36, 20, 46, 35, 26, 27, 119, 209, 34, 162, 30, 176, 38, 142, 16, 134, 75, 143, 93, 48, 108, 226, 125, 116, 146, 53, 15, 32, 112, 231, 29, 101, 184, 149, 51, 50, 213, 13, 78, 136, 57, 129, 74, 207, 42, 229, 6, 100, 171, 3, 128, 180, 60, 9, 17, 81, 7, 159, 49, 56, 23, 170, 86, 178, 215, 225, 5, 2, 70, 12, 133, 210, 196, 122, 167, 66, 18, 55, 90, 227, 21, 157, 130, 44, 84, 232, 96, 193, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.57", "10 0.69", "11 0.63", "12 0.63", "13 0.12", "14 0.57", "15 0.48", "16 -0.15", "17 -0.15", "18 -0.04", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.01", "29 0.37", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.28", "5 -0.57", "6 -0.42", "7 -0.24", "8 -0.73", "9 0.36" } }, { 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 { 64, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 4 18 22 23 24 rings", "5 6 7 10 11 12 rings", "6 13 16 17 19 20 21 rings" } } }, count { heavy-atom 24, 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 } } }