PC-Compounds ::= { { id { id cid 23906720 }, 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 }, element { f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 7, 7, 8, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19 }, aid2 { 17, 10, 8, 10, 22, 6, 9, 6, 7, 20, 21, 10, 12, 13, 9, 11, 14, 15, 23, 17, 24, 18, 25, 16, 26, 16, 27, 28, 19, 19, 29, 30 }, order { single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { -46152, 10, -4 }, { -2371, 10, -4 }, { 17869, 10, -4 }, { 10552, 10, -4 }, { -1062, 10, -3 }, { 2535, 10, -4 }, { -21378, 10, -4 }, { 26572, 10, -4 }, { 22792, 10, -4 }, { 574, 10, -3 }, { 38787, 10, -4 }, { -2891, 10, -3 }, { -23851, 10, -4 }, { 31498, 10, -4 }, { 47368, 10, -4 }, { 43732, 10, -4 }, { -38917, 10, -4 }, { -33857, 10, -4 }, { -4139, 10, -3 }, { -9518, 10, -4 }, { -13335, 10, -4 }, { 20629, 10, -4 }, { 4169, 10, -3 }, { -272, 10, -2 }, { -18044, 10, -4 }, { 28801, 10, -4 }, { 56888, 10, -4 }, { 50426, 10, -4 }, { -35781, 10, -4 }, { -49181, 10, -4 } }, y { { 11874, 10, -4 }, { 25466, 10, -4 }, { 17305, 10, -4 }, { -7282, 10, -4 }, { 1442, 10, -4 }, { 2858, 10, -4 }, { -2865, 10, -4 }, { 6397, 10, -4 }, { -5756, 10, -4 }, { 16402, 10, -4 }, { 7763, 10, -4 }, { 67, 10, -2 }, { -1644, 10, -3 }, { -16659, 10, -4 }, { -3181, 10, -4 }, { -15378, 10, -4 }, { 269, 10, -3 }, { -20451, 10, -4 }, { -10885, 10, -4 }, { -598, 10, -3 }, { 10792, 10, -4 }, { 26136, 10, -4 }, { 17234, 10, -4 }, { 17311, 10, -4 }, { -23993, 10, -4 }, { -26234, 10, -4 }, { -2212, 10, -4 }, { -23903, 10, -4 }, { -31019, 10, -4 }, { -14003, 10, -4 } }, z { { 14383, 10, -4 }, { -5536, 10, -4 }, { 2123, 10, -4 }, { -9351, 10, -4 }, { -17321, 10, -4 }, { -1021, 10, -3 }, { -7814, 10, -4 }, { 3088, 10, -4 }, { -2665, 10, -4 }, { -4302, 10, -4 }, { 9716, 10, -4 }, { -1006, 10, -4 }, { -5769, 10, -4 }, { -169, 10, -3 }, { 10617, 10, -4 }, { 4923, 10, -4 }, { 7843, 10, -4 }, { 3082, 10, -4 }, { 9888, 10, -4 }, { -25332, 10, -4 }, { -22349, 10, -4 }, { 6314, 10, -4 }, { 14179, 10, -4 }, { -2546, 10, -4 }, { -10997, 10, -4 }, { -6078, 10, -4 }, { 15754, 10, -4 }, { 5629, 10, -4 }, { 468, 10, -3 }, { 16781, 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 "016CC9A000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 491967, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30477, 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 { "10756046 5 8141545495608734681", "11370993 144 18130507418517169754", "11543360 7 10809342247744103475", "11552529 35 18057594554678196382", "12251169 10 18343301500288436999", "12553582 1 18408045108576566822", "12596602 18 17632576101762636154", "12633257 1 18410299116251199243", "12670546 177 11169913878985387336", "12707595 3 15502374568937740143", "12714826 92 17313376799529800701", "128620 24 12757152389490808478", "12892183 10 18130503149224524346", "13103583 49 18411707556001974659", "13533116 47 18191028018140651291", "13544653 18 18040428910646627822", "13583140 156 14117502260478616174", "13675066 3 17846498136339887894", "14178342 30 18342463664075955679", "14341114 176 18341900700836270658", "14787075 74 17895472652469066424", "14790565 3 17905890628222511428", "15209289 33 17967534583907336859", "15209294 21 17203598311807298664", "15239191 94 17240479217036363691", "15375462 189 17967810531255752138", "15475509 84 17630889301092181992", "15527383 91 18410856564066833616", "15885798 251 18260551108357376613", "1813 80 17458068161663220476", "19078846 21 18340498823511103124", "193927 3 16877949321257836858", "19784866 170 18273498944643556934", "19862831 5 11602812506262527903", "20281475 54 18186803620681820894", "20671657 53 15574712508323226142", "20739085 24 18409450327851157020", "20871999 31 7853573487915824075", "21065198 48 18342460399789540499", "21065199 12 18343303686395285035", "21403212 168 18264489486837606505", "21713013 43 12252188506502723107", "22950370 63 18335425664534616918", "231179 274 13973967601578007378", "23184049 59 18273211997688756502", "23379529 103 13912909521553544024", "23382010 3 8286196145646968228", "23402655 69 8358271353256300758", "23559900 14 18117263784503529150", "23622692 88 18411987949147852397", "25 1 9943260271539660670", "26918003 58 18187914054727707580", "3082319 5 8286212629910785023", "474 4 12607408814398776971", "5104073 3 18341885312422266682", "5924683 9 18130781317752293399", "6786 2 15582929351859743365", "7097593 13 18268151031707737709", "83771 10 18113334210906391862" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36791, 10, -2 }, { 953, 10, -2 }, { 206, 10, -2 }, { 124, 10, -2 }, { 62, 10, -2 }, { 23, 10, -2 }, { -7, 10, -2 }, { -3, 10, 0 }, { 492, 10, -2 }, { -14, 10, -2 }, { 1, 10, -2 }, { -56, 10, -2 }, { 9, 10, -2 }, { -4, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 811748, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1967, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 5, 19, 9, 16, 11, 17, 20, 8, 15, 13, 6, 10, 7, 14, 18, 2, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.19", "10 0.63", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.19", "18 -0.15", "19 -0.15", "2 -0.57", "22 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "4 -0.63", "5 0.2", "6 0.39", "7 -0.14", "8 0.12", "9 0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 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 { "6", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "6 3 4 6 8 9 10 rings", "6 7 12 13 17 18 19 rings", "6 8 9 11 14 15 16 rings" } } }, count { heavy-atom 19, 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 } } }