PC-Compounds ::= { { id { id cid 59959435 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 10, 3, 8, 15, 33, 14, 41, 42, 6, 10, 11, 9, 12, 8, 9, 17, 10, 24, 14, 25, 18, 26, 16, 19, 22, 18, 19, 20, 21, 23, 27, 28, 29, 30, 31, 21, 32, 34, 35, 36, 37, 38, 39, 40 }, order { double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 2, ltop -1, lbottom 3, right 8, rtop 7, rbottom 10, parity any, type planar } }, 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 }, conformers { { x { { -17266, 10, -4 }, { 4886, 10, -4 }, { 15532, 10, -4 }, { -65417, 10, -4 }, { -30452, 10, -4 }, { -30485, 10, -4 }, { -6701, 10, -4 }, { -5703, 10, -4 }, { -1841, 10, -3 }, { -18007, 10, -4 }, { -42, 10, -1 }, { -42336, 10, -4 }, { 49938, 10, -4 }, { -53723, 10, -4 }, { 27299, 10, -4 }, { 50672, 10, -4 }, { 5456, 10, -4 }, { -53896, 10, -4 }, { 38251, 10, -4 }, { 28033, 10, -4 }, { 39719, 10, -4 }, { 61534, 10, -4 }, { 63076, 10, -4 }, { -19268, 10, -4 }, { -41915, 10, -4 }, { -42717, 10, -4 }, { 8797, 10, -4 }, { 2822, 10, -4 }, { 13344, 10, -4 }, { -62981, 10, -4 }, { 3763, 10, -3 }, { 19704, 10, -4 }, { 16736, 10, -4 }, { 40124, 10, -4 }, { 70269, 10, -4 }, { 64056, 10, -4 }, { 59336, 10, -4 }, { 61991, 10, -4 }, { 71549, 10, -4 }, { 65399, 10, -4 }, { -73925, 10, -4 }, { -65306, 10, -4 } }, y { { -20342, 10, -4 }, { -5653, 10, -4 }, { 2587, 10, -4 }, { -13635, 10, -4 }, { -3312, 10, -4 }, { 9897, 10, -4 }, { 13793, 10, -4 }, { -177, 10, -4 }, { 18142, 10, -4 }, { -8884, 10, -4 }, { -11176, 10, -4 }, { 15189, 10, -4 }, { 4681, 10, -4 }, { -578, 10, -3 }, { -688, 10, -4 }, { -7212, 10, -4 }, { 22522, 10, -4 }, { 7378, 10, -4 }, { 7943, 10, -4 }, { -12581, 10, -4 }, { -15842, 10, -4 }, { 14078, 10, -4 }, { -10927, 10, -4 }, { 28307, 10, -4 }, { -21446, 10, -4 }, { 2543, 10, -3 }, { 24824, 10, -4 }, { 32455, 10, -4 }, { 19275, 10, -4 }, { 11691, 10, -4 }, { 17208, 10, -4 }, { -1954, 10, -3 }, { 8436, 10, -4 }, { -25146, 10, -4 }, { 9185, 10, -4 }, { 17654, 10, -4 }, { 22902, 10, -4 }, { -20531, 10, -4 }, { -11894, 10, -4 }, { -3417, 10, -4 }, { -9725, 10, -4 }, { -23184, 10, -4 } }, z { { 10956, 10, -4 }, { 12328, 10, -4 }, { 1258, 10, -3 }, { -534, 10, -3 }, { 1255, 10, -4 }, { -331, 10, -3 }, { 2259, 10, -4 }, { 7364, 10, -4 }, { -2641, 10, -4 }, { 679, 10, -3 }, { 615, 10, -4 }, { -858, 10, -3 }, { -847, 10, -4 }, { -4653, 10, -4 }, { 5664, 10, -4 }, { -8101, 10, -4 }, { 2799, 10, -4 }, { -9245, 10, -4 }, { 6035, 10, -4 }, { -1589, 10, -4 }, { -8473, 10, -4 }, { -324, 10, -4 }, { -15541, 10, -4 }, { -6391, 10, -4 }, { 4183, 10, -4 }, { -12224, 10, -4 }, { 12948, 10, -4 }, { -1146, 10, -4 }, { -4016, 10, -4 }, { -13373, 10, -4 }, { 11698, 10, -4 }, { -2104, 10, -4 }, { 20795, 10, -4 }, { -14075, 10, -4 }, { 4105, 10, -4 }, { -10359, 10, -4 }, { 5788, 10, -4 }, { -20702, 10, -4 }, { -8676, 10, -4 }, { -23162, 10, -4 }, { -9161, 10, -4 }, { -2011, 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 "0392E88B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1015355, 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 { 40626, 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 { "10498660 4 18114457864535068364", "10670039 82 17603868845636148476", "11719270 70 18271802403309904918", "12011746 2 18412543206292737103", "12236239 1 16805316682590908043", "12516196 113 18060135457546346168", "12596602 18 13829838119798515958", "12616971 3 13830125118203116873", "12633257 1 14476953510703587781", "12788726 201 18339637832855460424", "12954195 1 18270965618224363305", "13402501 40 18413389838920559166", "13533116 47 16271924922272173642", "13668630 136 17346604054101843286", "13685833 64 18059858385143007887", "14528608 73 18113335306223376436", "14573314 32 18411417297748448053", "14790565 3 17545881530291010573", "14840074 17 17346598581938858021", "15082195 135 18189069702274739036", "15131766 46 14977387522836239305", "15183329 4 18339643343292719203", "15348495 7 9150878486519816702", "15537594 2 16988837285290781910", "15575132 122 16877938287866473869", "15961568 22 17968380160680573468", "17870717 6 18411141316419946495", "1813 80 14836123256467476640", "200 152 17346881130715180616", "20645477 70 17917716769163341614", "20871999 31 18335703801841801033", "21267235 1 18336265734932341595", "21637258 2 16271922680093406310", "22061861 79 17918273138646259518", "221357 26 18341891887579463176", "2215653 11 18272079488170214637", "2297311 6 18411419506036929845", "23522609 53 17130733705877920729", "23559900 14 18340199795024490512", "2767999 5 16008746918253142748", "2838139 119 14273451487671887543", "2871803 45 18412266117057942746", "3004659 81 18041274358296395914", "335352 9 18335129918141003405", "3472631 163 17023193759889883526", "34797466 226 18341054103048566084", "351380 3 15410892950964999822", "4325135 7 18409166645234518868", "46194498 28 18337389443514768292", "465052 167 16702303476976410860", "5283173 99 18335419015445643108", "542803 24 16008751303583530688", "56616090 284 18342740680512122472" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45252, 10, -2 }, { 1562, 10, -2 }, { 196, 10, -2 }, { 11, 10, -1 }, { 407, 10, -2 }, { 31, 10, -2 }, { -3, 10, -2 }, { -289, 10, -2 }, { -644, 10, -2 }, { -17, 10, -2 }, { -9, 10, -2 }, { 45, 10, -2 }, { -2, 10, -1 }, { 137, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 991467, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2457, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 4, 6, 3, 1, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.57", "10 0.48", "11 -0.15", "12 -0.15", "13 -0.14", "14 0.1", "15 0.1", "16 -0.14", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.49", "20 -0.15", "21 -0.15", "22 0.14", "23 0.14", "24 0.15", "25 0.15", "26 0.15", "3 -0.46", "30 0.15", "31 0.15", "32 0.15", "33 0.4", "34 0.15", "4 -0.9", "41 0.4", "42 0.4", "5 0.09", "6 0.03", "7 -0.12", "8 0.44", "9 -0.18" } }, { 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 { 2, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "6 13 15 16 19 20 21 rings", "6 5 6 11 12 14 18 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 110 } } }