PC-Compounds ::= { { id { id cid 54707812 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 9, 37, 10, 7, 10, 16, 17, 22, 23, 6, 9, 10, 11, 24, 25, 8, 12, 9, 13, 14, 15, 20, 26, 21, 27, 18, 28, 19, 29, 30, 31, 32, 18, 19, 33, 34, 21, 35, 36, 38, 39, 40, 41, 42, 43 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { -15605, 10, -4 }, { -2281, 10, -4 }, { -21535, 10, -4 }, { 51749, 10, -4 }, { -8263, 10, -4 }, { 4106, 10, -4 }, { -30987, 10, -4 }, { -28982, 10, -4 }, { -16943, 10, -4 }, { -10401, 10, -4 }, { 16649, 10, -4 }, { -42379, 10, -4 }, { -38657, 10, -4 }, { 18371, 10, -4 }, { 26585, 10, -4 }, { -23727, 10, -4 }, { 39964, 10, -4 }, { 30028, 10, -4 }, { 38242, 10, -4 }, { -51744, 10, -4 }, { -49919, 10, -4 }, { 6213, 10, -3 }, { 53599, 10, -4 }, { 4429, 10, -4 }, { 3883, 10, -4 }, { -44319, 10, -4 }, { -37531, 10, -4 }, { 10809, 10, -4 }, { 25383, 10, -4 }, { -15738, 10, -4 }, { -33159, 10, -4 }, { -23889, 10, -4 }, { 30902, 10, -4 }, { 45669, 10, -4 }, { -60483, 10, -4 }, { -57217, 10, -4 }, { -7089, 10, -4 }, { 70626, 10, -4 }, { 58409, 10, -4 }, { 66117, 10, -4 }, { 63207, 10, -4 }, { 53579, 10, -4 }, { 45843, 10, -4 } }, y { { 21561, 10, -4 }, { -23391, 10, -4 }, { -15629, 10, -4 }, { 3438, 10, -4 }, { -1074, 10, -4 }, { -375, 10, -4 }, { -503, 10, -3 }, { 7243, 10, -4 }, { 8978, 10, -4 }, { -14333, 10, -4 }, { 629, 10, -4 }, { -6686, 10, -4 }, { 17372, 10, -4 }, { 11271, 10, -4 }, { -9082, 10, -4 }, { -28346, 10, -4 }, { 2495, 10, -4 }, { 12205, 10, -4 }, { -8149, 10, -4 }, { 3541, 10, -4 }, { 15546, 10, -4 }, { -6602, 10, -4 }, { 14418, 10, -4 }, { -9181, 10, -4 }, { 8054, 10, -4 }, { -15953, 10, -4 }, { 26932, 10, -4 }, { 18999, 10, -4 }, { -17431, 10, -4 }, { -35502, 10, -4 }, { -32745, 10, -4 }, { -26672, 10, -4 }, { 20684, 10, -4 }, { -15953, 10, -4 }, { 2066, 10, -4 }, { 23523, 10, -4 }, { 22261, 10, -4 }, { -4462, 10, -4 }, { -16508, 10, -4 }, { -696, 10, -3 }, { 1373, 10, -3 }, { 24055, 10, -4 }, { 14411, 10, -4 } }, z { { 15164, 10, -4 }, { 6951, 10, -4 }, { -3387, 10, -4 }, { -10927, 10, -4 }, { 11556, 10, -4 }, { 20137, 10, -4 }, { -5219, 10, -4 }, { 1362, 10, -4 }, { 9669, 10, -4 }, { 4929, 10, -4 }, { 11967, 10, -4 }, { -1333, 10, -3 }, { -59, 10, -4 }, { 3116, 10, -4 }, { 13213, 10, -4 }, { -10264, 10, -4 }, { -3236, 10, -4 }, { -4485, 10, -4 }, { 5613, 10, -4 }, { -14771, 10, -4 }, { -8083, 10, -4 }, { -9709, 10, -4 }, { -20206, 10, -4 }, { 26697, 10, -4 }, { 27134, 10, -4 }, { -18657, 10, -4 }, { 5008, 10, -4 }, { 207, 10, -3 }, { 20067, 10, -4 }, { -8121, 10, -4 }, { -6874, 10, -4 }, { -21079, 10, -4 }, { -11206, 10, -4 }, { 6943, 10, -4 }, { -21047, 10, -4 }, { -9099, 10, -4 }, { 19738, 10, -4 }, { -16291, 10, -4 }, { -12552, 10, -4 }, { 491, 10, -4 }, { -25429, 10, -4 }, { -14991, 10, -4 }, { -27946, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342C66400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 815573, 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 { 30469, 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 { "10674148 151 16917069915383849481", "10730089 88 17703788137235961605", "11796584 16 16343699902644603940", "12363563 72 15985107435283035584", "12633257 1 12179853809268913150", "12788726 201 18199750249798010489", "12892183 10 8430331137832986312", "12954195 1 17274542014915253681", "13544653 18 13686296885181489496", "13690498 29 18125442161653664415", "13941206 138 18408603634851550411", "14341114 328 9079108998956617254", "14848178 5 14333126386073608540", "15163728 17 18119810201741149845", "15183329 4 18336265657074362806", "15475509 35 12101840247328601421", "15475509 8 17275107207057900729", "16752209 62 18202275879693909715", "17870717 6 17846787312039934293", "1813 80 13110969764053297360", "19377110 9 10591753286781416150", "193927 3 15195289733191487904", "19784866 240 14620797115028064945", "19862831 5 18411976974968535953", "200 152 14189575230150998306", "20028762 73 11671777170066561620", "20511986 3 18337658768666996530", "20645477 56 14201398296196632922", "20871999 31 18273216391271586184", "21033648 29 13840263624976575805", "21120745 212 13772485514845676954", "21637258 2 13973671833161177941", "21781051 124 18341326786734085071", "22122407 14 16806721768727131717", "22393880 68 18340767143593589182", "22849339 104 18201158861896038671", "23198884 109 18410576180011822956", "23366157 5 17903348213741417587", "23379529 103 16913100876145457623", "23402539 116 18131072601758912417", "23402655 69 18186519908422677152", "23557571 272 17915722374632983738", "23559900 14 17988634242372880128", "26918003 58 12607403282359385401", "2838139 119 17240194417902808788", "392239 28 9223221957912818124", "4058900 60 18118397342600583753", "4325135 7 17095530604480688769", "44062 13 17845928640893790143", "463206 1 16630518561637951902", "474 4 17458339736676964427", "56616090 284 17704351069888311353", "57724786 102 16008750234585223212", "59755656 520 17095246916614795170", "6034566 193 17313966236636317670", "633830 44 17240757359208188762", "9709674 26 17702368727537690017" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45163, 10, -2 }, { 1239, 10, -2 }, { 214, 10, -2 }, { 171, 10, -2 }, { 897, 10, -2 }, { 76, 10, -2 }, { -5, 10, -2 }, { -348, 10, -2 }, { 85, 10, -1 }, { -143, 10, -2 }, { 3, 10, -1 }, { 57, 10, -2 }, { -18, 10, -2 }, { -138, 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 { 979916, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2467, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 5, 9, 7, 6, 8, 4, 2, 12, 3, 10, 11 } } } } }, 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 -0.53", "10 0.62", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.3", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.37", "23 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.48", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "4 -0.84", "5 -0.12", "6 0.28", "7 0.12", "8 0.03", "9 0.05" } }, { 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 { 3, 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 1 donor", "1 2 acceptor", "1 4 cation", "6 11 14 15 17 18 19 rings", "6 3 5 7 8 9 10 rings", "6 7 8 12 13 20 21 rings" } } }, count { heavy-atom 23, 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 3 } } }