PC-Compounds ::= { { id { id cid 6400963 }, 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 }, element { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 19, 23, 6, 8, 9, 8, 19, 5, 10, 19, 7, 12, 10, 11, 10, 13, 24, 25, 14, 26, 15, 27, 17, 18, 15, 16, 28, 29, 30, 31, 20, 32, 21, 33, 22, 34, 22, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -31274, 10, -4 }, { 892, 10, -4 }, { -15437, 10, -4 }, { 6698, 10, -4 }, { -5223, 10, -4 }, { 14349, 10, -4 }, { 19005, 10, -4 }, { -3096, 10, -4 }, { -7744, 10, -4 }, { 789, 10, -3 }, { 32594, 10, -4 }, { 2268, 10, -3 }, { -1407, 10, -3 }, { 41018, 10, -4 }, { 36119, 10, -4 }, { 55426, 10, -4 }, { -7617, 10, -4 }, { -26276, 10, -4 }, { -15543, 10, -4 }, { -13479, 10, -4 }, { -3214, 10, -3 }, { -25741, 10, -4 }, { -3903, 10, -3 }, { -154, 10, -2 }, { -1944, 10, -4 }, { 36425, 10, -4 }, { 19114, 10, -4 }, { 42751, 10, -4 }, { 59071, 10, -4 }, { 61661, 10, -4 }, { 56819, 10, -4 }, { 1824, 10, -4 }, { -31393, 10, -4 }, { -852, 10, -3 }, { -41694, 10, -4 }, { -30313, 10, -4 }, { -32609, 10, -4 }, { -41035, 10, -4 }, { -48537, 10, -4 } }, y { { 3653, 10, -3 }, { -1121, 10, -4 }, { 16106, 10, -4 }, { 28998, 10, -4 }, { 34607, 10, -4 }, { -301, 10, -3 }, { 8222, 10, -4 }, { 10876, 10, -4 }, { -10443, 10, -4 }, { 16875, 10, -4 }, { 877, 10, -3 }, { -13723, 10, -4 }, { -20207, 10, -4 }, { -1886, 10, -4 }, { -12945, 10, -4 }, { -1372, 10, -4 }, { -32169, 10, -4 }, { -17124, 10, -4 }, { 28098, 10, -4 }, { -41218, 10, -4 }, { -26173, 10, -4 }, { -3822, 10, -3 }, { 3053, 10, -3 }, { -4714, 10, -4 }, { -15604, 10, -4 }, { 17382, 10, -4 }, { -22307, 10, -4 }, { -21166, 10, -4 }, { 8952, 10, -4 }, { -6735, 10, -4 }, { -5895, 10, -4 }, { -34784, 10, -4 }, { -7806, 10, -4 }, { -50618, 10, -4 }, { -23845, 10, -4 }, { -45271, 10, -4 }, { 32556, 10, -4 }, { 19801, 10, -4 }, { 3573, 10, -3 } }, z { { -3291, 10, -4 }, { 8004, 10, -4 }, { 3248, 10, -4 }, { -8939, 10, -4 }, { -8835, 10, -4 }, { 5597, 10, -4 }, { -1342, 10, -4 }, { 2837, 10, -4 }, { 14936, 10, -4 }, { -3005, 10, -4 }, { -5029, 10, -4 }, { 9015, 10, -4 }, { 5393, 10, -4 }, { -1667, 10, -4 }, { 525, 10, -3 }, { -5544, 10, -4 }, { 2563, 10, -4 }, { -458, 10, -4 }, { -2894, 10, -4 }, { -6288, 10, -4 }, { -9307, 10, -4 }, { -12222, 10, -4 }, { 11977, 10, -4 }, { 20314, 10, -4 }, { 22671, 10, -4 }, { -10437, 10, -4 }, { 14581, 10, -4 }, { 7849, 10, -4 }, { -5868, 10, -4 }, { 1691, 10, -4 }, { -15414, 10, -4 }, { 7207, 10, -4 }, { 1763, 10, -4 }, { -8524, 10, -4 }, { -13917, 10, -4 }, { -19101, 10, -4 }, { 20593, 10, -4 }, { 11334, 10, -4 }, { 13427, 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 "0061ABC300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 555976, 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 { 35746, 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 { "10871710 139 18335428975717278506", "10930396 42 16830637641449431304", "11014199 57 18051136092148662963", "11488393 25 17329724119569085587", "11578080 2 17845927549850602608", "116883 192 18339922731036747310", "12553582 1 18263644137867429314", "12597179 24 17986395486290314446", "12715332 25 18049155575696562960", "12788726 201 18408595981050575954", "13004483 165 18338501054260693146", "13009979 54 17698748095803619554", "13140716 1 17758405449284808336", "13583140 156 14835860460319652298", "138480 1 16465579362134594159", "14790565 3 18194686968777241473", "14863182 85 17832158125592308189", "15131766 46 15143256492648574238", "16087824 20 18408322164897326661", "16708801 149 13705914264624600991", "17138139 8 17696426838559363869", "17539 30 18411975897031821982", "19591789 44 18049722910442347553", "19930381 70 16609979336718255030", "20028762 73 18271243821037088829", "20602899 9 17913213057518395578", "21197605 99 18263941943053331993", "21344244 181 17914061888784449199", "21634736 98 17835242624991121662", "221357 26 18046327889752432823", "221490 88 17398392413127519418", "22620623 9 18342190955285329614", "23114952 82 17325193521655933975", "23419403 2 17345171467327596600", "23559900 14 17259328398596677579", "238 59 16742801526584871284", "23929065 36 18266435751188947048", "25147074 1 17967809406865766858", "255183 313 18341342088831688113", "266924 87 17975980078870959196", "352729 6 18047471119319018816", "38695281 34 17906447732271034797", "4280585 95 18194675106836763974", "458136 41 17765717919038128241", "46194498 28 17321245140998992223", "59554788 248 17539394445344574944", "6287921 2 16456570608445246439", "6438718 38 18272086072027843335", "6669772 16 17910957933347704782", "7471813 234 18192427696241811052", "81228 2 18262226828365441184" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45725, 10, -2 }, { 706, 10, -2 }, { 585, 10, -2 }, { 11, 10, -1 }, { 747, 10, -2 }, { 195, 10, -2 }, { -11, 10, -2 }, { -193, 10, -2 }, { 61, 10, -2 }, { -833, 10, -2 }, { 181, 10, -2 }, { -38, 10, -2 }, { 19, 10, -2 }, { -15, 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 { 100132, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2514, 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 { 2, 8, 15, 19, 12, 10, 20, 17, 21, 11, 5, 3, 9, 18, 16, 13, 4, 6, 14, 7, 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 { "30", "1 -0.33", "10 0.26", "11 -0.15", "12 -0.15", "13 -0.14", "14 -0.14", "15 -0.15", "16 0.14", "17 -0.15", "18 -0.15", "19 0.72", "2 0.05", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.23", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.26", "5 -0.31", "6 -0.15", "8 0.11", "9 0.4" } }, { 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 { 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 { "7", "1 2 cation", "1 23 hydrophobe", "3 3 5 19 cation", "5 2 6 7 8 10 rings", "6 13 17 18 20 21 22 rings", "6 3 4 5 8 10 19 rings", "6 6 7 11 12 14 15 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 1 } } }