PC-Compounds ::= { { id { id cid 63762 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 13, 6, 7, 10, 8, 9, 12, 11, 13, 16, 11, 14, 8, 26, 27, 9, 28, 29, 30, 31, 32, 33, 11, 34, 35, 36, 37, 38, 15, 15, 18, 17, 19, 20, 21, 39, 22, 40, 23, 41, 24, 42, 22, 43, 44, 25, 45, 25, 46, 47 }, order { double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -32914, 10, -4 }, { 22, 10, -1 }, { 46684, 10, -4 }, { -1122, 10, -3 }, { -3326, 10, -4 }, { 34969, 10, -4 }, { 22529, 10, -4 }, { 4616, 10, -3 }, { 33711, 10, -4 }, { 11341, 10, -4 }, { -1669, 10, -4 }, { 57335, 10, -4 }, { -23888, 10, -4 }, { -15493, 10, -4 }, { -25965, 10, -4 }, { -8529, 10, -4 }, { -38114, 10, -4 }, { -1731, 10, -3 }, { -2842, 10, -4 }, { -11652, 10, -4 }, { -39794, 10, -4 }, { -29397, 10, -4 }, { -235, 10, -4 }, { -9045, 10, -4 }, { -3336, 10, -4 }, { 34645, 10, -4 }, { 373, 10, -2 }, { 24183, 10, -4 }, { 13256, 10, -4 }, { 44629, 10, -4 }, { 55684, 10, -4 }, { 34046, 10, -4 }, { 31375, 10, -4 }, { 13286, 10, -4 }, { 10561, 10, -4 }, { 55794, 10, -4 }, { 57983, 10, -4 }, { 67054, 10, -4 }, { -46335, 10, -4 }, { -9294, 10, -4 }, { -386, 10, -4 }, { -16096, 10, -4 }, { -49204, 10, -4 }, { -30698, 10, -4 }, { 4214, 10, -4 }, { -11457, 10, -4 }, { -1303, 10, -4 } }, y { { -9615, 10, -4 }, { 4939, 10, -4 }, { 9997, 10, -4 }, { -7378, 10, -4 }, { 14333, 10, -4 }, { 978, 10, -4 }, { 4811, 10, -4 }, { 10105, 10, -4 }, { 13948, 10, -4 }, { -3784, 10, -4 }, { 1478, 10, -4 }, { 18736, 10, -4 }, { -2759, 10, -4 }, { 19792, 10, -4 }, { 11842, 10, -4 }, { -21402, 10, -4 }, { 17598, 10, -4 }, { 33653, 10, -4 }, { -25971, 10, -4 }, { -30227, 10, -4 }, { 31416, 10, -4 }, { 39445, 10, -4 }, { -39582, 10, -4 }, { -43837, 10, -4 }, { -48516, 10, -4 }, { 1733, 10, -4 }, { -9466, 10, -4 }, { -5397, 10, -4 }, { 8395, 10, -4 }, { 20302, 10, -4 }, { 6505, 10, -4 }, { 13181, 10, -4 }, { 24392, 10, -4 }, { -14226, 10, -4 }, { -3054, 10, -4 }, { 29186, 10, -4 }, { 18273, 10, -4 }, { 15474, 10, -4 }, { 1152, 10, -3 }, { 40038, 10, -4 }, { -19081, 10, -4 }, { -26667, 10, -4 }, { 3592, 10, -3 }, { 5021, 10, -3 }, { -43223, 10, -4 }, { -50793, 10, -4 }, { -59113, 10, -4 } }, z { { -7073, 10, -4 }, { 7704, 10, -4 }, { -6473, 10, -4 }, { 1833, 10, -4 }, { 7523, 10, -4 }, { 13331, 10, -4 }, { -6965, 10, -4 }, { 8198, 10, -4 }, { -12097, 10, -4 }, { 12592, 10, -4 }, { 6879, 10, -4 }, { -11351, 10, -4 }, { -2325, 10, -4 }, { 3314, 10, -4 }, { -1341, 10, -4 }, { 206, 10, -4 }, { -5251, 10, -4 }, { 4031, 10, -4 }, { -11617, 10, -4 }, { 10473, 10, -4 }, { -4481, 10, -4 }, { 146, 10, -4 }, { -132, 10, -2 }, { 8889, 10, -4 }, { -2947, 10, -4 }, { 24267, 10, -4 }, { 10845, 10, -4 }, { -10685, 10, -4 }, { -11553, 10, -4 }, { 11987, 10, -4 }, { 12273, 10, -4 }, { -23033, 10, -4 }, { -962, 10, -3 }, { 10062, 10, -4 }, { 23509, 10, -4 }, { -8429, 10, -4 }, { -22279, 10, -4 }, { -7488, 10, -4 }, { -8926, 10, -4 }, { 767, 10, -3 }, { -19652, 10, -4 }, { 19728, 10, -4 }, { -7505, 10, -4 }, { 75, 10, -3 }, { -22415, 10, -4 }, { 16874, 10, -4 }, { -4178, 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 "0000F91200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 949701, 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 { 35553, 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 { "10411042 1 17689435314221506450", "107951 10 18341902865584320742", "11049842 53 18267295444600949394", "11370993 70 18340488859513946196", "11477941 20 17763200424527797404", "12160290 23 18129941303125560778", "12173636 292 18339350894701317836", "12553582 1 17761489596961131058", "12714826 92 17984433103027406218", "12788726 201 18117273864190620426", "13140716 1 17977942715430825515", "13149001 5 17618188017503595271", "13257819 37 18409737261266525407", "133893 2 17623581838959641369", "13540713 5 17482536509567943601", "138480 1 17329709816884500843", "14114211 68 18197230139414971665", "14251757 5 18339647866273265380", "14790565 3 18339088180943888713", "15163728 17 18338245842576253692", "15439362 3 17905609895852552268", "15463212 79 18335412487337705920", "15475509 35 12100985922341395661", "16752209 62 18340190968871348289", "16988056 13 16894256998691191628", "1813 80 17477494573937965730", "18785283 64 17903639583736585723", "20101258 96 17832152992842236242", "20511986 3 17823117052236815904", "20775438 99 16760245764518843103", "23366157 5 17759802546622734699", "23557571 272 18056751259883327520", "23559900 14 17839448995358296306", "23576562 1 17257928196635810549", "23598288 3 18187646963623209346", "283562 15 18413669119701692561", "3091708 16 9340742145840790699", "4017518 198 17985253094422127278", "4409770 3 18337957912300509759", "458136 41 18125165935495845169", "474 4 18118683206242885433", "531348 171 18337123349691020700", "6138700 20 17692811493914313330", "7364860 26 17695052302446751963", "9981440 41 18336825286701488537" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48869, 10, -2 }, { 789, 10, -2 }, { 626, 10, -2 }, { 124, 10, -2 }, { 902, 10, -2 }, { 734, 10, -2 }, { 1, 10, -2 }, { -111, 10, -1 }, { 18, 10, -1 }, { -39, 10, -1 }, { 64, 10, -2 }, { 89, 10, -2 }, { 36, 10, -2 }, { -36, 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 { 1062527, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2657, 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 "2010.05.05" }, value ivec { 1, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 0.33", "11 0.45", "12 0.27", "13 0.54", "14 0.18", "15 0.09", "16 0.12", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.81", "39 0.15", "4 -0.24", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.63", "6 0.27", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 42, 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 { "7", "1 1 acceptor", "1 2 cation", "1 3 cation", "6 14 15 17 18 21 22 rings", "6 16 19 20 23 24 25 rings", "6 2 3 6 7 8 9 rings", "6 4 5 11 13 14 15 rings" } } }, count { heavy-atom 25, 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 1 } } }