PC-Compounds ::= { { id { id cid 67593068 }, 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 }, element { o, o, o, o, n, n, n, 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, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 16, 16, 17, 17, 19, 20, 20, 20 }, aid2 { 11, 20, 15, 21, 34, 21, 8, 15, 24, 18, 19, 18, 32, 33, 9, 10, 13, 22, 14, 23, 13, 14, 15, 16, 17, 25, 26, 18, 27, 19, 28, 29, 21, 30, 31 }, order { single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -44114, 10, -4 }, { 19232, 10, -4 }, { -73264, 10, -4 }, { -68178, 10, -4 }, { 10745, 10, -4 }, { 60794, 10, -4 }, { 67356, 10, -4 }, { -3054, 10, -4 }, { -11605, 10, -4 }, { -8302, 10, -4 }, { -3065, 10, -3 }, { 34678, 10, -4 }, { -25403, 10, -4 }, { -221, 10, -2 }, { 20788, 10, -4 }, { 44584, 10, -4 }, { 37815, 10, -4 }, { 57369, 10, -4 }, { 50901, 10, -4 }, { -52374, 10, -4 }, { -65218, 10, -4 }, { -7649, 10, -4 }, { -2358, 10, -4 }, { 1351, 10, -3 }, { -31695, 10, -4 }, { -26145, 10, -4 }, { 42398, 10, -4 }, { 30678, 10, -4 }, { 53888, 10, -4 }, { -54731, 10, -4 }, { -4761, 10, -3 }, { 66369, 10, -4 }, { 76694, 10, -4 }, { -81735, 10, -4 } }, y { { -2611, 10, -4 }, { -17291, 10, -4 }, { 805, 10, -3 }, { -12067, 10, -4 }, { 4434, 10, -4 }, { 9046, 10, -4 }, { -12526, 10, -4 }, { 2667, 10, -4 }, { 13612, 10, -4 }, { -10053, 10, -4 }, { -88, 10, -3 }, { -317, 10, -4 }, { 11841, 10, -4 }, { -11827, 10, -4 }, { -5289, 10, -4 }, { -8842, 10, -4 }, { 12884, 10, -4 }, { -3719, 10, -4 }, { 17035, 10, -4 }, { 6351, 10, -4 }, { -499, 10, -4 }, { 2359, 10, -3 }, { -19011, 10, -4 }, { 1398, 10, -3 }, { 20657, 10, -4 }, { -21754, 10, -4 }, { -1918, 10, -3 }, { 19952, 10, -4 }, { 27209, 10, -4 }, { 15028, 10, -4 }, { 9369, 10, -4 }, { -22429, 10, -4 }, { -8752, 10, -4 }, { 383, 10, -3 } }, z { { 5745, 10, -4 }, { 4696, 10, -4 }, { -12244, 10, -4 }, { -2849, 10, -4 }, { 171, 10, -3 }, { -2527, 10, -4 }, { -10221, 10, -4 }, { 2724, 10, -4 }, { 1449, 10, -4 }, { 5015, 10, -4 }, { 4752, 10, -4 }, { 893, 10, -4 }, { 2462, 10, -4 }, { 6029, 10, -4 }, { 2715, 10, -4 }, { -3855, 10, -4 }, { 3934, 10, -4 }, { -5374, 10, -4 }, { 2065, 10, -4 }, { -1676, 10, -4 }, { -5442, 10, -4 }, { -277, 10, -4 }, { 6114, 10, -4 }, { -398, 10, -4 }, { 1679, 10, -4 }, { 7812, 10, -4 }, { -6359, 10, -4 }, { 8002, 10, -4 }, { 4371, 10, -4 }, { 4574, 10, -4 }, { -11087, 10, -4 }, { -8349, 10, -4 }, { -11258, 10, -4 }, { -14828, 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 "0407636C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 722774, 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 { 50808, 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 { "10066227 49 17916872322305154318", "10087517 78 15647043829960544885", "10968037 39 18409449198369053985", "11524674 6 14836402549695727445", "12011746 2 18409449184967284913", "12236239 1 17704357658088653209", "12516196 113 18272087214684641193", "12616971 3 10087629399836500147", "13533116 47 17385995123123564418", "13668630 136 17775288257140267311", "13685833 64 11024109853986916552", "14123256 10 18410573985615674805", "14251757 52 16226338092358598292", "14251764 18 10809351039964112705", "14251764 46 18411135835609068962", "14528608 73 18411698794141894928", "15048467 5 14634868643882171557", "15183329 4 18410293579727099041", "15849732 13 18335700568327370767", "1813 80 13901916609400549954", "200 152 17847062172767093553", "20281389 69 16877936131418571685", "20645477 70 18059583438986202854", "21150785 3 16200151032040572216", "21236236 1 18343023242854745497", "21267235 1 18341339936984221130", "21315759 40 16630810993228974382", "221357 26 18343585127492519568", "2215653 11 18412827992815846280", "23035841 295 15554446306169185071", "23402539 116 18335419101471251615", "23559900 14 18341326812039373321", "29717793 49 17917998261045335460", "300161 21 17676203580480211002", "3004659 81 18408886231098704576", "3009799 131 17894628150235044885", "335352 9 18411987954028616190", "34797466 226 16487262114156385968", "3545911 37 18260269646149347970", "4073 2 17895481426481059058", "4325135 7 18272932721571699677", "4463277 17 18410009936351261257", "59755656 215 18333735689240258830", "59755656 520 17386000693854896243", "6438161 24 18335698292369841034" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39375, 10, -2 }, { 1906, 10, -2 }, { 15, 10, -1 }, { 82, 10, -2 }, { 1049, 10, -2 }, { 7, 10, -2 }, { 8, 10, -2 }, { -3, 10, -2 }, { 664, 10, -2 }, { -99, 10, -2 }, { -7, 10, -2 }, { 25, 10, -2 }, { -5, 10, -2 }, { 83, 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 { 841444, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 216, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 20, 7, 13, 10, 11, 2, 6, 27, 22, 15, 12, 24, 8, 23, 18, 9, 19, 26, 16, 14, 3, 4, 5, 25, 17, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.36", "10 -0.15", "11 0.08", "12 0.09", "13 -0.15", "14 -0.15", "15 0.54", "16 -0.15", "17 -0.15", "18 0.41", "19 0.16", "2 -0.57", "20 0.34", "21 0.66", "22 0.15", "23 0.15", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "32 0.4", "33 0.4", "34 0.5", "4 -0.57", "5 -0.55", "6 -0.62", "7 -0.9", "8 0.12", "9 -0.15" } }, { 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 { 6, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "3 3 4 21 anion", "3 6 7 18 cation", "6 6 12 16 17 18 19 rings", "6 8 9 10 11 13 14 rings" } } }, count { heavy-atom 21, 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 4 } } }