PC-Compounds ::= { { id { id cid 69965994 }, 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 }, element { o, o, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 11, 13, 10, 34, 12, 36, 14, 37, 11, 15, 16, 16, 17, 15, 23, 18, 23, 21, 22, 40, 11, 12, 28, 29, 13, 30, 14, 31, 32, 33, 17, 35, 18, 19, 20, 22, 21, 24, 25, 38, 39, 26, 41, 27, 42, 27, 43, 44 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 12, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 5, bottom 10, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 10, bottom 13, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 14, below 31, 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 }, conformers { { x { { 38284, 10, -4 }, { 35213, 10, -4 }, { 58649, 10, -4 }, { 46386, 10, -4 }, { 16224, 10, -4 }, { -3332, 10, -4 }, { 8453, 10, -4 }, { -159, 10, -2 }, { -49984, 10, -4 }, { 36482, 10, -4 }, { 31171, 10, -4 }, { 50907, 10, -4 }, { 49741, 10, -4 }, { 47432, 10, -4 }, { 6641, 10, -4 }, { 9746, 10, -4 }, { -5412, 10, -4 }, { -16978, 10, -4 }, { -29908, 10, -4 }, { -36345, 10, -4 }, { -48922, 10, -4 }, { -38542, 10, -4 }, { -3436, 10, -4 }, { -32667, 10, -4 }, { -58042, 10, -4 }, { -41687, 10, -4 }, { -54174, 10, -4 }, { 31197, 10, -4 }, { 33091, 10, -4 }, { 55664, 10, -4 }, { 58385, 10, -4 }, { 38113, 10, -4 }, { 55771, 10, -4 }, { 3979, 10, -3 }, { 1501, 10, -3 }, { 67696, 10, -4 }, { 44947, 10, -4 }, { -37632, 10, -4 }, { -2949, 10, -4 }, { -58046, 10, -4 }, { -22985, 10, -4 }, { -67766, 10, -4 }, { -38905, 10, -4 }, { -61025, 10, -4 } }, y { { 45, 10, -2 }, { -12219, 10, -4 }, { -9372, 10, -4 }, { 31037, 10, -4 }, { -2509, 10, -4 }, { 767, 10, -3 }, { -2502, 10, -3 }, { -26363, 10, -4 }, { -4488, 10, -4 }, { -1302, 10, -4 }, { -4345, 10, -4 }, { 2372, 10, -4 }, { 9993, 10, -4 }, { 24918, 10, -4 }, { -12085, 10, -4 }, { 9179, 10, -4 }, { -5571, 10, -4 }, { -13212, 10, -4 }, { -7503, 10, -4 }, { 3111, 10, -4 }, { 4799, 10, -4 }, { -11968, 10, -4 }, { -31376, 10, -4 }, { 11468, 10, -4 }, { 14466, 10, -4 }, { 21182, 10, -4 }, { 2264, 10, -3 }, { 7281, 10, -4 }, { -14684, 10, -4 }, { 7932, 10, -4 }, { 8402, 10, -4 }, { 26882, 10, -4 }, { 29484, 10, -4 }, { -9816, 10, -4 }, { 18444, 10, -4 }, { -6507, 10, -4 }, { 40537, 10, -4 }, { -19778, 10, -4 }, { -41933, 10, -4 }, { -5612, 10, -4 }, { 10464, 10, -4 }, { 15609, 10, -4 }, { 27653, 10, -4 }, { 3025, 10, -3 } }, z { { 11244, 10, -4 }, { -2052, 10, -3 }, { -6382, 10, -4 }, { 15155, 10, -4 }, { 3497, 10, -4 }, { 6795, 10, -4 }, { -1288, 10, -4 }, { -4, 10, -2 }, { 13587, 10, -4 }, { -11629, 10, -4 }, { 234, 10, -3 }, { -8778, 10, -4 }, { 436, 10, -3 }, { 242, 10, -3 }, { 177, 10, -3 }, { 65, 10, -2 }, { 3857, 10, -4 }, { 2671, 10, -4 }, { 4609, 10, -4 }, { -235, 10, -3 }, { 3479, 10, -4 }, { 14347, 10, -4 }, { -2162, 10, -4 }, { -13081, 10, -4 }, { -906, 10, -4 }, { -17573, 10, -4 }, { -11563, 10, -4 }, { -15954, 10, -4 }, { 5453, 10, -4 }, { -16907, 10, -4 }, { 10908, 10, -4 }, { -2971, 10, -4 }, { -2999, 10, -4 }, { -28756, 10, -4 }, { 8336, 10, -4 }, { -4255, 10, -4 }, { 13663, 10, -4 }, { 21777, 10, -4 }, { -4609, 10, -4 }, { 19576, 10, -4 }, { -17904, 10, -4 }, { 3766, 10, -4 }, { -25849, 10, -4 }, { -15213, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042B98AA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 639859, 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 { 86985, 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 { "10165383 225 18411145710688390145", "105312 117 18408319982357575855", "11135609 149 17199673966061620054", "11595378 159 16443329962657795876", "12107183 9 16519037797939803137", "12236239 1 17313109657201958134", "12403259 118 17748828548562123133", "12403259 415 18410014350949861689", "12422481 6 17241037713156100916", "12596602 18 14851614280097021249", "12969540 114 18273208690574513999", "13642711 20 18341039714496681501", "14341114 328 16225771804651182333", "14739800 52 17895743020265010081", "14790565 3 18342747299173472105", "1601671 61 18186522072685404364", "17980427 23 17385449821612768447", "19377110 9 15719390650616192145", "20645477 56 18338803410998728946", "20715895 44 18411414003872899120", "21033648 144 18058165201724351160", "21033648 29 18410003373161523184", "21279426 13 18342463616868141110", "21859007 373 18262224535607512548", "22393880 68 18201708557854326815", "23559900 14 17973999553544698595", "23569914 152 16690201938706152637", "2838139 119 18335689504217322253", "3298306 158 18409448059591388451", "345986 75 14345781760967985548", "4015057 19 17561081449119414720", "4371632 12 15766374036669999344", "495365 180 17203043080321760114", "5104073 3 17895471440945528353", "59755656 520 17632585959409003219", "633830 44 17917722261867077579", "960060 61 16343707642619029400", "9981440 41 17749393629405029195" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50727, 10, -2 }, { 1418, 10, -2 }, { 288, 10, -2 }, { 137, 10, -2 }, { 291, 10, -2 }, { 18, 10, -2 }, { 24, 10, -2 }, { -92, 10, -1 }, { 86, 10, -2 }, { -15, 10, -2 }, { 14, 10, -2 }, { 14, 10, -2 }, { -38, 10, -2 }, { 3, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1141197, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2658, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 22, 29, 14, 24, 41, 5, 39, 18, 21, 38, 17, 23, 36, 25, 37, 30, 27, 7, 42, 6, 9, 31, 8, 28, 3, 10, 20, 34, 33, 11, 12, 16, 40, 19, 26, 15, 13, 35, 2, 32, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.56", "10 0.28", "11 0.54", "12 0.28", "13 0.28", "14 0.28", "15 0.11", "16 0.04", "17 0.23", "18 0.36", "19 -0.05", "2 -0.68", "21 -0.15", "22 -0.3", "23 0.47", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.68", "34 0.4", "35 0.15", "36 0.4", "37 0.4", "38 0.15", "39 0.15", "4 -0.68", "40 0.27", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 0.05", "6 -0.57", "7 -0.57", "8 -0.62", "9 0.03" } }, { 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 { 4, 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 { "17", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 9 cation", "1 9 donor", "3 5 6 16 cation", "3 5 7 15 cation", "3 7 8 23 cation", "5 1 10 11 12 13 rings", "5 5 6 15 16 17 rings", "5 9 19 20 21 22 rings", "6 20 21 24 25 26 27 rings", "6 7 8 15 17 18 23 rings" } } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }