PC-Compounds ::= { { id { id cid 5076666 }, 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 }, element { s, o, o, o, n, 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, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 11, 17, 18, 43, 18, 19, 17, 19, 42, 7, 8, 9, 26, 13, 14, 15, 10, 27, 28, 11, 29, 30, 12, 31, 32, 12, 16, 33, 34, 35, 36, 37, 38, 39, 40, 41, 17, 18, 20, 21, 22, 23, 44, 24, 45, 25, 46, 25, 47, 48 }, order { single, single, single, single, double, double, single, single, single, single, single, single, 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, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 26, 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, 47, 48 }, conformers { { x { { -2611, 10, -4 }, { 13723, 10, -4 }, { -4334, 10, -4 }, { 23422, 10, -4 }, { 19362, 10, -4 }, { -42508, 10, -4 }, { -55759, 10, -4 }, { -4142, 10, -3 }, { -3063, 10, -3 }, { -28633, 10, -4 }, { -17744, 10, -4 }, { -16641, 10, -4 }, { -67466, 10, -4 }, { -56546, 10, -4 }, { -56807, 10, -4 }, { -2977, 10, -4 }, { 5686, 10, -4 }, { 1637, 10, -4 }, { 27301, 10, -4 }, { 41987, 10, -4 }, { 502, 10, -2 }, { 46899, 10, -4 }, { 63975, 10, -4 }, { 60674, 10, -4 }, { 69211, 10, -4 }, { -42053, 10, -4 }, { -49838, 10, -4 }, { -41101, 10, -4 }, { -31402, 10, -4 }, { -30019, 10, -4 }, { -29861, 10, -4 }, { -2719, 10, -3 }, { -68646, 10, -4 }, { -7696, 10, -3 }, { -66321, 10, -4 }, { -4923, 10, -3 }, { -55851, 10, -4 }, { -66338, 10, -4 }, { -55195, 10, -4 }, { -66763, 10, -4 }, { -49648, 10, -4 }, { 23872, 10, -4 }, { 16698, 10, -4 }, { 46294, 10, -4 }, { 40679, 10, -4 }, { 70623, 10, -4 }, { 64767, 10, -4 }, { 79938, 10, -4 } }, y { { -1269, 10, -3 }, { 27939, 10, -4 }, { 36518, 10, -4 }, { -21504, 10, -4 }, { 1713, 10, -4 }, { -3177, 10, -4 }, { -10163, 10, -4 }, { 10086, 10, -4 }, { -12526, 10, -4 }, { 178, 10, -2 }, { -4898, 10, -4 }, { 8857, 10, -4 }, { -867, 10, -4 }, { -13687, 10, -4 }, { -23073, 10, -4 }, { 12981, 10, -4 }, { 2277, 10, -4 }, { 26631, 10, -4 }, { -9873, 10, -4 }, { -7538, 10, -4 }, { -17265, 10, -4 }, { 4276, 10, -4 }, { -15074, 10, -4 }, { 6466, 10, -4 }, { -3209, 10, -4 }, { -708, 10, -4 }, { 16794, 10, -4 }, { 8237, 10, -4 }, { -17198, 10, -4 }, { -20532, 10, -4 }, { 22366, 10, -4 }, { 25922, 10, -4 }, { 7416, 10, -4 }, { -6357, 10, -4 }, { 3274, 10, -4 }, { -21143, 10, -4 }, { -5, 10, -1 }, { -18191, 10, -4 }, { -21094, 10, -4 }, { -27554, 10, -4 }, { -30715, 10, -4 }, { 10782, 10, -4 }, { 37284, 10, -4 }, { -26533, 10, -4 }, { 11889, 10, -4 }, { -22602, 10, -4 }, { 15663, 10, -4 }, { -1512, 10, -4 } }, z { { 872, 10, -4 }, { -7034, 10, -4 }, { 3781, 10, -4 }, { 798, 10, -4 }, { 444, 10, -4 }, { 3639, 10, -4 }, { 669, 10, -4 }, { -4199, 10, -4 }, { 41, 10, -3 }, { -556, 10, -4 }, { 432, 10, -4 }, { -235, 10, -4 }, { 4291, 10, -4 }, { -14285, 10, -4 }, { 8963, 10, -4 }, { -286, 10, -4 }, { 273, 10, -4 }, { -802, 10, -4 }, { 69, 10, -3 }, { 518, 10, -4 }, { -4777, 10, -4 }, { 5655, 10, -4 }, { -4942, 10, -4 }, { 5489, 10, -4 }, { 191, 10, -4 }, { 14353, 10, -4 }, { -2273, 10, -4 }, { -14994, 10, -4 }, { -9436, 10, -4 }, { 7874, 10, -4 }, { 9345, 10, -4 }, { -7773, 10, -4 }, { -2763, 10, -4 }, { 4104, 10, -4 }, { 14369, 10, -4 }, { -17487, 10, -4 }, { -20879, 10, -4 }, { -16408, 10, -4 }, { 19619, 10, -4 }, { 7941, 10, -4 }, { 5771, 10, -4 }, { -223, 10, -4 }, { -7271, 10, -4 }, { -8871, 10, -4 }, { 10239, 10, -4 }, { -9076, 10, -4 }, { 957, 10, -3 }, { 8, 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 "004D76BA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 790873, 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 { 45785, 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 18340195380921035192", "10411042 1 18410294744190951521", "1100329 8 18265332987400463450", "11265709 11 18411138034796140617", "11524674 6 16056878044080892215", "11646440 116 18409738373562880362", "11963148 33 18408598176027706242", "12166972 35 17821733836274621772", "12236239 1 17846779624323060035", "12516196 113 18412262843633350258", "12596602 18 17418094329830108963", "12623949 98 17774735147553377918", "12730499 353 18060419106604800334", "12788726 201 18260824843681421946", "13288520 33 18409730660487295007", "13402501 40 18411418410324624594", "13533116 47 18201156663088995624", "13685833 64 18410014346728818875", "13740256 8 18335703862292953627", "13782708 43 17775001246362486950", "13862211 1 18410009940055547182", "14347332 77 18193271897982031378", "14840074 17 17989483030667869182", "14955137 171 18342459274360636889", "15183329 4 8790890678941824230", "15196674 1 18411136888345561386", "15716309 27 18131632279121249439", "15849732 13 18131068251320817895", "15927050 60 17620477243783824676", "16087824 20 18265615378498185005", "18006028 8 18411981364409119061", "18222031 100 18411971473062610635", "18335252 98 18411985767484197226", "18336668 15 18114184141958600757", "18681886 176 18342729763259579355", "21033648 29 17703210859229553995", "21049683 271 18187936147744872093", "21236236 1 18340769252332932281", "21267235 1 18410017632304856194", "21304253 13 18273216396015323353", "21682296 61 18413674612542870767", "21792934 111 18340477907226268952", "2260408 40 17559425537712198187", "2297311 6 18340493279145816460", "23402539 116 18341046337325435446", "23522609 53 18126878012239033200", "23557571 272 18340492166780941862", "23559900 14 18336541737587960929", "24771293 8 18200019789661888152", "249057 3 18408321078381227773", "25147074 1 18338817661901274749", "283562 15 18336265617976591048", "3004659 81 18040436603249637500", "3178227 256 18262250996932561787", "335352 9 18409164403794236437", "3383291 50 18187930629086586515", "34797466 226 17561089129254389996", "350125 39 18409731781316029837", "4073 2 18187089476588944938", "4325135 7 18409450293422385838", "4463277 17 18411981351656183419", "5104073 3 18270956826795132418", "5486654 2 18408609175817745950", "59682541 35 18341606062802773360", "59755656 215 18335702719879827174", "999808 66 18113911489572963267" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49575, 10, -2 }, { 1747, 10, -2 }, { 275, 10, -2 }, { 81, 10, -2 }, { 719, 10, -2 }, { 207, 10, -2 }, { -9, 10, -2 }, { -936, 10, -2 }, { 26, 10, -2 }, { -54, 10, -2 }, { -6, 10, -2 }, { -52, 10, -2 }, { -16, 10, -2 }, { 56, 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 { 1056406, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2784, 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, 19, 11, 18, 20, 10, 13, 4, 9, 14, 12, 8, 16, 7, 17, 6, 5, 2, 3, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.08", "10 0.18", "11 -0.14", "12 -0.18", "16 -0.09", "17 0.1", "18 0.81", "19 0.54", "2 -0.65", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.57", "4 -0.57", "42 0.37", "43 0.5", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.49", "9 0.18" } }, { 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 { 58, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 2 3 18 anion", "4 7 13 14 15 hydrophobe", "5 1 11 12 16 17 rings", "6 20 21 22 23 24 25 rings", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 25, 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 4 } } }