PC-Compounds ::= { { id { id cid 6918305 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, element { o, o, c, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 19, 57, 22, 4, 6, 9, 25, 5, 11, 26, 7, 13, 27, 8, 15, 18, 10, 12, 20, 14, 17, 28, 10, 29, 30, 31, 32, 14, 33, 34, 16, 22, 35, 16, 36, 37, 38, 39, 21, 40, 41, 42, 43, 19, 44, 45, 46, 47, 48, 21, 23, 49, 50, 51, 52, 53, 24, 54, 55, 56, 58, 59, 60 }, order { single, single, 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, 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 } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 9, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 11, bottom 5, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 13, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 3, top 15, bottom 8, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 12, bottom 10, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 14, bottom 17, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 7, top 22, bottom 16, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 1, top 17, bottom 21, below 23, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -48841, 10, -4 }, { 57601, 10, -4 }, { -4351, 10, -4 }, { 3063, 10, -4 }, { 17068, 10, -4 }, { -19072, 10, -4 }, { 25576, 10, -4 }, { -26363, 10, -4 }, { 4076, 10, -4 }, { 18494, 10, -4 }, { -4859, 10, -4 }, { 38709, 10, -4 }, { 26302, 10, -4 }, { -19294, 10, -4 }, { -26707, 10, -4 }, { 4025, 10, -3 }, { -41305, 10, -4 }, { -1907, 10, -3 }, { -48718, 10, -4 }, { 27887, 10, -4 }, { -41699, 10, -4 }, { 50677, 10, -4 }, { -63259, 10, -4 }, { 53833, 10, -4 }, { -521, 10, -3 }, { 4062, 10, -4 }, { 15643, 10, -4 }, { -25888, 10, -4 }, { 4352, 10, -4 }, { -624, 10, -4 }, { 18201, 10, -4 }, { 23976, 10, -4 }, { 3, 10, -4 }, { -487, 10, -3 }, { 37634, 10, -4 }, { 2363, 10, -3 }, { 26041, 10, -4 }, { -24577, 10, -4 }, { -19526, 10, -4 }, { -2549, 10, -3 }, { -22428, 10, -4 }, { 47475, 10, -4 }, { 43708, 10, -4 }, { -45785, 10, -4 }, { -42537, 10, -4 }, { -13262, 10, -4 }, { -14877, 10, -4 }, { -29139, 10, -4 }, { 33435, 10, -4 }, { 33598, 10, -4 }, { 18553, 10, -4 }, { -43103, 10, -4 }, { -4627, 10, -3 }, { -68465, 10, -4 }, { -63934, 10, -4 }, { -68748, 10, -4 }, { -53569, 10, -4 }, { 54881, 10, -4 }, { 45981, 10, -4 }, { 633, 10, -2 } }, y { { -2553, 10, -4 }, { -2448, 10, -4 }, { -3468, 10, -4 }, { 9668, 10, -4 }, { 9526, 10, -4 }, { -3894, 10, -4 }, { -2525, 10, -4 }, { 8933, 10, -4 }, { -16111, 10, -4 }, { -15316, 10, -4 }, { 2211, 10, -3 }, { 732, 10, -4 }, { 21448, 10, -4 }, { 21814, 10, -4 }, { -16201, 10, -4 }, { 16013, 10, -4 }, { 9223, 10, -4 }, { -4806, 10, -4 }, { -3201, 10, -4 }, { -3126, 10, -4 }, { -16168, 10, -4 }, { -6754, 10, -4 }, { -3104, 10, -4 }, { -1979, 10, -3 }, { -3222, 10, -4 }, { 10082, 10, -4 }, { 8816, 10, -4 }, { 8795, 10, -4 }, { -17948, 10, -4 }, { -24926, 10, -4 }, { -15689, 10, -4 }, { -24219, 10, -4 }, { 31163, 10, -4 }, { 22928, 10, -4 }, { -1386, 10, -4 }, { 29989, 10, -4 }, { 2481, 10, -3 }, { 30525, 10, -4 }, { 22874, 10, -4 }, { -16587, 10, -4 }, { -25507, 10, -4 }, { 19024, 10, -4 }, { 20356, 10, -4 }, { 18202, 10, -4 }, { 10178, 10, -4 }, { 3163, 10, -4 }, { -14332, 10, -4 }, { -4194, 10, -4 }, { 5532, 10, -4 }, { -12081, 10, -4 }, { -3578, 10, -4 }, { -17854, 10, -4 }, { -24735, 10, -4 }, { 5853, 10, -4 }, { -3386, 10, -4 }, { -11695, 10, -4 }, { -10372, 10, -4 }, { -18187, 10, -4 }, { -27096, 10, -4 }, { -23702, 10, -4 } }, z { { 17187, 10, -4 }, { -7398, 10, -4 }, { 1817, 10, -4 }, { -2299, 10, -4 }, { 393, 10, -3 }, { -375, 10, -3 }, { -647, 10, -4 }, { 1371, 10, -4 }, { -1321, 10, -4 }, { 4019, 10, -4 }, { 1961, 10, -4 }, { 6802, 10, -4 }, { 1667, 10, -4 }, { -3016, 10, -4 }, { 189, 10, -3 }, { 5244, 10, -4 }, { -2313, 10, -4 }, { -19226, 10, -4 }, { 2882, 10, -4 }, { -15977, 10, -4 }, { -1388, 10, -4 }, { 1811, 10, -4 }, { -1877, 10, -4 }, { 8631, 10, -4 }, { 128, 10, -2 }, { -13191, 10, -4 }, { 14847, 10, -4 }, { 1237, 10, -3 }, { -12103, 10, -4 }, { 3182, 10, -4 }, { 14984, 10, -4 }, { 747, 10, -4 }, { -186, 10, -3 }, { 12907, 10, -4 }, { 17531, 10, -4 }, { 7972, 10, -4 }, { -8758, 10, -4 }, { 105, 10, -3 }, { -13921, 10, -4 }, { 12795, 10, -4 }, { -2022, 10, -4 }, { -2412, 10, -4 }, { 147, 10, -2 }, { 2152, 10, -4 }, { -13162, 10, -4 }, { -23932, 10, -4 }, { -22633, 10, -4 }, { -23445, 10, -4 }, { -1973, 10, -3 }, { -1869, 10, -3 }, { -21649, 10, -4 }, { -1213, 10, -3 }, { 373, 10, -3 }, { 1698, 10, -4 }, { -128, 10, -2 }, { 2147, 10, -4 }, { 20512, 10, -4 }, { 1939, 10, -3 }, { 6643, 10, -4 }, { 4792, 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 "006990A100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 842906, 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 { 35611, 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 { "11045977 3 18187929520957844211", "12011746 2 18409162217333953813", "12166972 35 17821731632750787484", "12236239 1 17749111063026310340", "12403259 226 18408876326793999604", "12403259 415 18186791496242475340", "12422481 6 17988927734309213174", "12553582 1 18338783568149393233", "12616971 3 18060413642414214117", "12633257 1 17060335257779880312", "12788726 201 17989219139387923880", "13140716 1 18340486793328637027", "13224815 77 18341611537852334085", "13288520 33 18410855434701236460", "13533116 47 18187078421701697754", "13862211 1 18411132528542552667", "14341114 176 18408887343278982304", "14790565 3 17328025880784400068", "15196674 1 18411416249755413193", "15209289 33 18334574633538692810", "15788980 27 18260547831265473387", "17349148 13 17894349969091801978", "17844677 252 18410014329486022808", "1813 80 17458340866243177980", "19141452 34 17846778546338990839", "19591789 44 18339639039793699162", "200 152 17967814937855040507", "20028762 73 18201995547168658438", "20261772 1 18201996646595019286", "21267235 1 18410860953470558643", "21279426 13 18265610987764027388", "21682296 61 18199755734835282870", "21792934 111 18411128118376174017", "22182313 1 17845378734834648348", "23402539 116 18342450461056129607", "23522609 53 18194433080607744032", "23557571 272 18273218560383051252", "23559900 14 18336259136697069200", "26918003 58 17822012021411845819", "2871803 45 18334570248202906233", "3004659 81 18187080663373620560", "335352 9 18410854365571001645", "34797466 226 15553893328829527945", "34934 24 18412257368183063527", "350125 39 18409730638443136052", "3545911 37 18410292506122626191", "4073 2 18114746065583532930", "4214541 1 18410572860118296769", "465052 167 18410858759185576890", "5104073 3 18271806877557604075", "542803 24 17385161744669709012", "59755656 215 18334859377054613510", "7495541 125 18260550035005695864", "9709674 26 18264489657665535747" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 48217, 10, -2 }, { 1248, 10, -2 }, { 214, 10, -2 }, { 109, 10, -2 }, { 126, 10, -2 }, { 57, 10, -2 }, { 27, 10, -2 }, { -357, 10, -2 }, { -174, 10, -2 }, { -72, 10, -2 }, { -23, 10, -2 }, { 12, 10, -2 }, { -18, 10, -2 }, { -6, 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 { 1019924, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 269, 10, 0 } } } } }, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 -0.68", "12 0.06", "19 0.28", "2 -0.57", "22 0.45", "24 0.06", "57 0.4" } }, { 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 { 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "5 5 7 12 13 16 rings", "6 3 4 5 7 9 10 rings", "6 3 4 6 8 11 14 rings", "6 6 8 15 17 19 21 rings" } } }, count { heavy-atom 24, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }