PC-Compounds ::= { { id { id cid 44592945 }, 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, 49, 50 }, element { o, o, o, n, n, c, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 16, 23, 25, 24, 26, 6, 14, 19, 6, 16, 18, 7, 8, 10, 12, 15, 9, 11, 27, 13, 17, 28, 11, 29, 30, 31, 32, 16, 33, 34, 14, 35, 36, 37, 38, 20, 39, 18, 21, 22, 20, 40, 41, 42, 23, 43, 24, 44, 24, 45, 46, 47, 48, 49, 50 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 5, bottom 7, below 8, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 10, bottom 12, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 9, bottom 11, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 13, bottom 17, below 28, parity clockwise, 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, 49, 50 }, conformers { { x { { -4342, 10, -4 }, { 46472, 10, -4 }, { 41556, 10, -4 }, { -21635, 10, -4 }, { -6277, 10, -4 }, { -17436, 10, -4 }, { -27943, 10, -4 }, { -13951, 10, -4 }, { -1556, 10, -4 }, { -24312, 10, -4 }, { -13232, 10, -4 }, { -25403, 10, -4 }, { -5622, 10, -4 }, { -11644, 10, -4 }, { -42177, 10, -4 }, { -10613, 10, -4 }, { 9857, 10, -4 }, { 7268, 10, -4 }, { -3491, 10, -3 }, { -45277, 10, -4 }, { 23076, 10, -4 }, { 18105, 10, -4 }, { 33713, 10, -4 }, { 31224, 10, -4 }, { 4813, 10, -3 }, { 46928, 10, -4 }, { -22122, 10, -4 }, { 16, 10, -2 }, { -32987, 10, -4 }, { -20846, 10, -4 }, { -14933, 10, -4 }, { -3538, 10, -4 }, { -30806, 10, -4 }, { -2785, 10, -3 }, { -12997, 10, -4 }, { 3002, 10, -4 }, { -3549, 10, -4 }, { -15898, 10, -4 }, { -50111, 10, -4 }, { -3431, 10, -3 }, { -3864, 10, -3 }, { -55673, 10, -4 }, { 2437, 10, -3 }, { 16691, 10, -4 }, { 44382, 10, -4 }, { 43766, 10, -4 }, { 58894, 10, -4 }, { 3928, 10, -3 }, { 50897, 10, -4 }, { 551, 10, -2 } }, y { { 31715, 10, -4 }, { -10111, 10, -4 }, { 15704, 10, -4 }, { -7566, 10, -4 }, { 8297, 10, -4 }, { -1046, 10, -4 }, { 8258, 10, -4 }, { -11034, 10, -4 }, { -18648, 10, -4 }, { 8163, 10, -4 }, { -2385, 10, -4 }, { 21712, 10, -4 }, { -26454, 10, -4 }, { -1734, 10, -3 }, { 3987, 10, -4 }, { 21587, 10, -4 }, { -9244, 10, -4 }, { 3883, 10, -4 }, { -13937, 10, -4 }, { -6149, 10, -4 }, { -13826, 10, -4 }, { 12129, 10, -4 }, { -5489, 10, -4 }, { 7449, 10, -4 }, { -23495, 10, -4 }, { 23841, 10, -4 }, { -18213, 10, -4 }, { -25623, 10, -4 }, { 55, 10, -2 }, { 17948, 10, -4 }, { -8279, 10, -4 }, { 2571, 10, -4 }, { 22681, 10, -4 }, { 30224, 10, -4 }, { -34103, 10, -4 }, { -3181, 10, -3 }, { -11811, 10, -4 }, { -23568, 10, -4 }, { 9348, 10, -4 }, { -23876, 10, -4 }, { -15395, 10, -4 }, { -9045, 10, -4 }, { -24023, 10, -4 }, { 22233, 10, -4 }, { -24712, 10, -4 }, { -30753, 10, -4 }, { -25481, 10, -4 }, { 30642, 10, -4 }, { 17633, 10, -4 }, { 29787, 10, -4 } }, z { { -6761, 10, -4 }, { 1403, 10, -4 }, { -751, 10, -3 }, { -12864, 10, -4 }, { -2842, 10, -4 }, { -291, 10, -4 }, { 6042, 10, -4 }, { 10686, 10, -4 }, { 5984, 10, -4 }, { 21207, 10, -4 }, { 23246, 10, -4 }, { -933, 10, -4 }, { -6746, 10, -4 }, { -17691, 10, -4 }, { 3775, 10, -4 }, { -4035, 10, -4 }, { 2497, 10, -4 }, { -2094, 10, -4 }, { -1193, 10, -3 }, { -4389, 10, -4 }, { 3582, 10, -4 }, { -536, 10, -3 }, { 269, 10, -4 }, { -4194, 10, -4 }, { 6055, 10, -4 }, { 2894, 10, -4 }, { 12286, 10, -4 }, { 13835, 10, -4 }, { 27372, 10, -4 }, { 24721, 10, -4 }, { 32315, 10, -4 }, { 24421, 10, -4 }, { -10423, 10, -4 }, { 5495, 10, -4 }, { -4001, 10, -4 }, { -10906, 10, -4 }, { -22612, 10, -4 }, { -25668, 10, -4 }, { 8903, 10, -4 }, { -7325, 10, -4 }, { -22142, 10, -4 }, { -5592, 10, -4 }, { 7057, 10, -4 }, { -9035, 10, -4 }, { 16275, 10, -4 }, { -891, 10, -4 }, { 6368, 10, -4 }, { 6778, 10, -4 }, { 10988, 10, -4 }, { -1279, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.21" }, value sval "02A86F3100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1091493, 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 { 53778, 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 { "10369192 42 16051778672581271920", "10863032 1 18336265747110576067", "10948715 1 18339365163056993449", "11578080 2 17128733806164696819", "12236239 1 18343865528758690775", "12403260 363 18337667512608293042", "12403814 3 18342175532084013187", "12422481 6 18127432067878829547", "12592029 89 18341338773317641843", "12788726 201 17346609598651154947", "13140716 1 18263930934028966696", "13224815 77 18408885165841430392", "14142880 1 18272943704283448393", "14251751 93 18266454300350422510", "14739800 52 17631718496342621360", "14790565 3 18412830162049137565", "15196674 1 18408322172511172189", "15309172 13 18340779143146684355", "16945 1 17831580877723984541", "17349148 13 18040710351269056802", "17492 54 18337662135562459407", "200 152 18409445873621495619", "20775438 99 16258086722355495767", "21033648 29 16515678923092302583", "21267235 1 18336553732809392486", "23402539 116 18412256212504746591", "23419403 2 16408663542550496861", "23559900 14 17313114042479592498", "2838139 119 18118394060913949309", "3286 77 17774993592250249880", "34934 24 18336263565166859028", "350125 39 18337108952254249748", "4340502 62 16660358199672970161", "469060 322 17830747804044555890", "474 4 18116151250286978908", "5104073 3 18408608037044745424", "9709674 26 18334864870501901250", "9981440 41 17473814499903524200" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5075, 10, -1 }, { 823, 10, -2 }, { 283, 10, -2 }, { 143, 10, -2 }, { 728, 10, -2 }, { 68, 10, -2 }, { 54, 10, -2 }, { 17, 10, -2 }, { 1, 10, -1 }, { 133, 10, -2 }, { -55, 10, -2 }, { -108, 10, -2 }, { -24, 10, -2 }, { -11, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1148343, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 264, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, 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 -0.57", "12 0.06", "14 0.27", "15 -0.29", "16 0.57", "17 -0.14", "18 0.12", "19 0.41", "2 -0.36", "20 -0.29", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 0.28", "26 0.28", "3 -0.36", "39 0.15", "4 -0.81", "42 0.15", "43 0.15", "44 0.15", "5 -0.48", "6 0.57", "7 0.14", "9 0.14" } }, { 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 { 32, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "5 5 6 7 12 16 rings", "5 6 7 8 10 11 rings", "6 17 18 21 22 23 24 rings", "6 4 6 7 15 19 20 rings", "6 4 6 8 9 13 14 rings", "6 5 6 8 9 17 18 rings" } } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }