PC-Compounds ::= { { id { id cid 24965990 }, 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 }, element { cl, o, o, 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 31, 31, 32 }, aid2 { 29, 17, 22, 16, 10, 13, 16, 12, 14, 17, 17, 21, 8, 9, 19, 31, 32, 11, 15, 33, 12, 34, 35, 36, 37, 14, 38, 39, 40, 41, 42, 43, 44, 18, 19, 20, 24, 23, 45, 22, 26, 27, 25, 28, 25, 46, 47, 29, 48, 30, 49, 50, 51, 52, 30, 53, 32, 54, 55 }, order { single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 4, top 11, bottom 15, below 33, parity clockwise, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 79362, 10, -4 }, { 36968, 10, -4 }, { -33558, 10, -4 }, { -12757, 10, -4 }, { 15582, 10, -4 }, { 32151, 10, -4 }, { -39474, 10, -4 }, { -39811, 10, -4 }, { -39649, 10, -4 }, { -6667, 10, -4 }, { 8461, 10, -4 }, { 12845, 10, -4 }, { -4479, 10, -4 }, { 3819, 10, -4 }, { -9667, 10, -4 }, { -26314, 10, -4 }, { 27984, 10, -4 }, { -32634, 10, -4 }, { -38938, 10, -4 }, { -32236, 10, -4 }, { 44967, 10, -4 }, { 47951, 10, -4 }, { -38139, 10, -4 }, { -44843, 10, -4 }, { -44442, 10, -4 }, { 54726, 10, -4 }, { 60088, 10, -4 }, { -37713, 10, -4 }, { 67111, 10, -4 }, { 69714, 10, -4 }, { -40254, 10, -4 }, { -40154, 10, -4 }, { -11669, 10, -4 }, { 10964, 10, -4 }, { 14176, 10, -4 }, { 21816, 10, -4 }, { 5195, 10, -4 }, { 1782, 10, -4 }, { -10875, 10, -4 }, { -2163, 10, -4 }, { 6975, 10, -4 }, { -581, 10, -3 }, { -5134, 10, -4 }, { -20435, 10, -4 }, { -2733, 10, -3 }, { -49935, 10, -4 }, { -49083, 10, -4 }, { 52673, 10, -4 }, { 61997, 10, -4 }, { -28502, 10, -4 }, { -38105, 10, -4 }, { -46263, 10, -4 }, { 79391, 10, -4 }, { -40608, 10, -4 }, { -40403, 10, -4 } }, y { { -875, 10, -3 }, { 4528, 10, -4 }, { 10957, 10, -4 }, { 7657, 10, -4 }, { -4738, 10, -4 }, { -11726, 10, -4 }, { 8284, 10, -4 }, { 9632, 10, -4 }, { 19374, 10, -4 }, { 19029, 10, -4 }, { 17974, 10, -4 }, { 4281, 10, -4 }, { 4, 10, -3 }, { -10658, 10, -4 }, { 32113, 10, -4 }, { 4855, 10, -4 }, { -4467, 10, -4 }, { -6227, 10, -4 }, { -4267, 10, -4 }, { -1896, 10, -3 }, { -7226, 10, -4 }, { 2725, 10, -4 }, { -29734, 10, -4 }, { -15041, 10, -4 }, { -27775, 10, -4 }, { -10964, 10, -4 }, { 945, 10, -3 }, { -43349, 10, -4 }, { -4398, 10, -4 }, { 5602, 10, -4 }, { 22931, 10, -4 }, { 28849, 10, -4 }, { 19652, 10, -4 }, { 25547, 10, -4 }, { 20657, 10, -4 }, { 5395, 10, -4 }, { -19, 10, -4 }, { 7075, 10, -4 }, { -4896, 10, -4 }, { -15951, 10, -4 }, { -18205, 10, -4 }, { 31855, 10, -4 }, { 40647, 10, -4 }, { 33958, 10, -4 }, { -20496, 10, -4 }, { -13852, 10, -4 }, { -36088, 10, -4 }, { -18723, 10, -4 }, { 17169, 10, -4 }, { -48482, 10, -4 }, { -42796, 10, -4 }, { -49397, 10, -4 }, { 10581, 10, -4 }, { 27476, 10, -4 }, { 39265, 10, -4 } }, z { { -25467, 10, -4 }, { 11887, 10, -4 }, { 19753, 10, -4 }, { 938, 10, -3 }, { 13431, 10, -4 }, { -3155, 10, -4 }, { -1348, 10, -3 }, { -26836, 10, -4 }, { -5913, 10, -4 }, { 16595, 10, -4 }, { 19415, 10, -4 }, { 24703, 10, -4 }, { -151, 10, -4 }, { 6992, 10, -4 }, { 9194, 10, -4 }, { 11896, 10, -4 }, { 6985, 10, -4 }, { 4649, 10, -4 }, { -7639, 10, -4 }, { 1033, 10, -3 }, { -5214, 10, -4 }, { 3977, 10, -4 }, { 3723, 10, -4 }, { -14245, 10, -4 }, { -8565, 10, -4 }, { -14563, 10, -4 }, { 4703, 10, -4 }, { 9794, 10, -4 }, { -14143, 10, -4 }, { -4692, 10, -4 }, { -28027, 10, -4 }, { -15317, 10, -4 }, { 26351, 10, -4 }, { 26961, 10, -4 }, { 1044, 10, -3 }, { 30914, 10, -4 }, { 31284, 10, -4 }, { -5756, 10, -4 }, { -7504, 10, -4 }, { 14497, 10, -4 }, { -313, 10, -4 }, { -1054, 10, -4 }, { 14348, 10, -4 }, { 8665, 10, -4 }, { 19916, 10, -4 }, { -23777, 10, -4 }, { -13805, 10, -4 }, { -21872, 10, -4 }, { 12052, 10, -4 }, { 6859, 10, -4 }, { 20726, 10, -4 }, { 6586, 10, -4 }, { -4525, 10, -4 }, { -37813, 10, -4 }, { -12489, 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 "017CF36600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 894096, 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 { 45845, 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 { "10 15 11169917182290179886", "10076449 9 18187086192009432347", "10928967 22 16200432455630370838", "11049842 53 17683487712376961875", "11103572 155 11599466689076710540", "11135926 11 18201445714446025494", "11227688 84 17846493733835529447", "11434127 23 18343586230961401118", "11477941 20 17676489496637780989", "12342043 65 18056478589378661627", "12422481 6 9727367813863600568", "12895836 83 17895748488106641245", "12895837 130 17240771652769737861", "12988421 55 13479136778553857832", "13103583 49 13470414387249375746", "13673619 4 18265902539372863795", "13690498 29 18262236737277290963", "13782708 43 17203613662584988750", "14114211 68 17973983091709818237", "14950920 106 12463278215953993034", "15021287 119 15913332411870949946", "15361156 5 17418101988010206616", "15448158 91 17912915377351223234", "15463212 79 17603855664481847603", "15475509 84 9181705335378291821", "15950262 2 15361057415250181485", "16993427 108 11454730302421611541", "17780758 139 12031784768948090455", "17913733 40 12180117636172776608", "18927931 339 17704082788782173815", "19309040 13 16733823061014592235", "21033650 10 18040433287012652432", "21223535 225 15431702205322435598", "21599406 157 18337686260636692438", "21756936 100 16370722587600431589", "22122407 14 15647639821108254884", "22182313 1 18057300980862444449", "22393880 68 18335971043191372000", "23081809 10 16877939447945499410", "23522609 53 14332577820625343882", "23559900 14 18268981158886887963", "23569914 152 16981239423978442924", "255183 451 17831298672925619839", "2838139 119 16950280702919390652", "312425 54 11240011031565485038", "314194 84 16630522956027291706", "4169191 19 14635165572578936950", "44249763 50 18114450219609534348", "46194498 28 18195235844238436712", "484985 159 17418092131513864871", "5104073 3 12540989512395061568", "531348 171 18041554746050515490", "57527306 92 16298381324353254421", "57527452 28 15267052671757872853", "58260988 114 14405178482769805533", "6431902 208 17632580452854332070", "6608658 132 17240756276886837148", "6669772 16 17338993470864686944", "6703917 75 18264491694630547157", "7237137 82 18261107474152215905", "9981440 41 8862677784951299945" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61879, 10, -2 }, { 1696, 10, -2 }, { 342, 10, -2 }, { 248, 10, -2 }, { 3343, 10, -2 }, { 121, 10, -2 }, { 97, 10, -2 }, { 509, 10, -2 }, { 1198, 10, -2 }, { -72, 10, -1 }, { -12, 10, -2 }, { -69, 10, -2 }, { -116, 10, -2 }, { 326, 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 { 1351086, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3373, 10, -1 } } } } }, 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, 114, 97, 55, 120, 106, 126, 56, 138, 103, 132, 26, 84, 54, 14, 75, 125, 46, 109, 130, 95, 16, 122, 76, 48, 143, 74, 47, 129, 60, 118, 87, 100, 134, 59, 35, 25, 41, 123, 65, 51, 119, 86, 136, 19, 96, 36, 33, 102, 34, 32, 117, 38, 67, 71, 22, 37, 81, 43, 40, 66, 124, 101, 57, 94, 45, 140, 68, 39, 131, 104, 53, 128, 82, 13, 115, 49, 99, 8, 24, 105, 17, 92, 78, 64, 79, 121, 91, 98, 29, 111, 3, 77, 30, 135, 93, 90, 9, 15, 52, 31, 62, 133, 44, 110, 28, 21, 50, 127, 141, 42, 7, 6, 58, 4, 142, 18, 2, 5, 83, 116, 70, 137, 11, 113, 27, 73, 12, 112, 89, 139, 85, 108, 20, 107, 10, 72, 145, 69, 23, 63, 61, 144, 80, 88 } } } } }, 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 -0.18", "10 0.3", "12 0.37", "13 0.3", "14 0.37", "16 0.54", "17 0.56", "18 0.09", "19 -0.02", "2 -0.28", "20 -0.15", "21 0.23", "22 0.14", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.14", "29 0.18", "3 -0.57", "30 -0.15", "31 0.14", "32 0.14", "4 -0.66", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.82", "53 0.15", "54 0.15", "55 0.15", "6 -0.57", "7 0.86", "8 -0.71", "9 -0.71" } }, { 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 { 54, 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 3 acceptor", "1 8 acceptor", "1 9 acceptor", "3 5 6 17 cation", "5 2 6 17 21 22 rings", "5 7 8 9 31 32 rings", "6 18 19 20 23 24 25 rings", "6 21 22 26 27 29 30 rings", "7 4 5 10 11 12 13 14 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }