PC-Compounds ::= { { id { id cid 49789971 }, 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 }, element { cl, cl, cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 20, 20, 21, 21 }, aid2 { 17, 19, 22, 7, 31, 8, 10, 24, 8, 12, 8, 9, 23, 13, 14, 11, 12, 15, 16, 25, 17, 26, 18, 27, 20, 28, 21, 29, 19, 19, 30, 22, 32, 22, 33 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 9, below 23, parity any, 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 }, conformers { { x { { 38627, 10, -4 }, { 58166, 10, -4 }, { -68809, 10, -4 }, { 21913, 10, -4 }, { -6781, 10, -4 }, { -11, 10, -4 }, { 16159, 10, -4 }, { 3323, 10, -4 }, { 2674, 10, -3 }, { -17223, 10, -4 }, { -29722, 10, -4 }, { -12808, 10, -4 }, { 27964, 10, -4 }, { 35161, 10, -4 }, { -41546, 10, -4 }, { -29987, 10, -4 }, { 37607, 10, -4 }, { 44804, 10, -4 }, { 46026, 10, -4 }, { -53633, 10, -4 }, { -42073, 10, -4 }, { -53897, 10, -4 }, { 14412, 10, -4 }, { -6518, 10, -4 }, { -18103, 10, -4 }, { 21361, 10, -4 }, { 34304, 10, -4 }, { -41619, 10, -4 }, { -20932, 10, -4 }, { 51269, 10, -4 }, { 15353, 10, -4 }, { -62771, 10, -4 }, { -42129, 10, -4 } }, y { { 31868, 10, -4 }, { 20835, 10, -4 }, { 20395, 10, -4 }, { -28287, 10, -4 }, { -6656, 10, -4 }, { -23256, 10, -4 }, { -15111, 10, -4 }, { -15295, 10, -4 }, { -5875, 10, -4 }, { -9275, 10, -4 }, { -2085, 10, -4 }, { -19555, 10, -4 }, { 7277, 10, -4 }, { -10629, 10, -4 }, { -8451, 10, -4 }, { 11233, 10, -4 }, { 15675, 10, -4 }, { -223, 10, -3 }, { 10922, 10, -4 }, { -1501, 10, -4 }, { 18184, 10, -4 }, { 11817, 10, -4 }, { -1171, 10, -3 }, { 311, 10, -4 }, { -2452, 10, -3 }, { 10945, 10, -4 }, { -20812, 10, -4 }, { -18839, 10, -4 }, { 16506, 10, -4 }, { -6092, 10, -4 }, { -33755, 10, -4 }, { -6591, 10, -4 }, { 28566, 10, -4 } }, z { { -9555, 10, -4 }, { 1377, 10, -3 }, { 147, 10, -4 }, { -12338, 10, -4 }, { -6712, 10, -4 }, { 6394, 10, -4 }, { -10775, 10, -4 }, { -352, 10, -3 }, { -4669, 10, -4 }, { 1704, 10, -4 }, { 1326, 10, -4 }, { 9698, 10, -4 }, { -9153, 10, -4 }, { 5385, 10, -4 }, { 5103, 10, -4 }, { -2812, 10, -4 }, { -3583, 10, -4 }, { 10955, 10, -4 }, { 6471, 10, -4 }, { 4739, 10, -4 }, { -3176, 10, -4 }, { 599, 10, -4 }, { -21071, 10, -4 }, { -14043, 10, -4 }, { 17707, 10, -4 }, { -16981, 10, -4 }, { 9079, 10, -4 }, { 8312, 10, -4 }, { -5708, 10, -4 }, { 18797, 10, -4 }, { -16998, 10, -4 }, { 7696, 10, -4 }, { -64, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7BC1300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 453566, 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 { 35522, 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 { "10319926 262 18113058255269112282", "10498660 4 17632020861596835466", "10692045 39 18337379449579636042", "11128504 68 14908179754819147659", "11796584 16 8862401828511653722", "12107183 9 18261098644327346506", "12403259 118 18192144013614986746", "12403259 415 18340780285587184747", "12596602 18 16588306145710746561", "12633257 1 17386557089887962328", "12760667 363 11097844190530537195", "12769317 202 18131346414677166248", "13103583 49 12396576274514535023", "13402501 40 18411979169628758984", "13533116 47 17313946295187909443", "13685833 64 8502365642411379213", "13785724 45 17975406915939105946", "13955234 65 18119252749383121971", "14123256 34 10809336715979545200", "14170010 4 17988642922887160246", "14251764 38 18336834095621961505", "14251764 75 18120671372274488900", "14461889 52 18261401057470156667", "14576447 43 10447662305257181184", "14739800 52 18263632992511172929", "15188451 53 16009314339605422235", "15238133 3 18260269689922181164", "15537594 2 10519716625712527869", "15840311 113 18053678988816107257", "17810953 82 18409730668792906220", "193927 3 11891324331821561082", "20157964 124 18342738473289439351", "20281475 54 9655308028811901670", "20567600 254 18334849515798437949", "20715895 44 18336544924179693105", "21150785 3 17274810343498068541", "21304303 282 17201050821008113006", "21315764 268 18114458964379161789", "21452121 103 18409728422166171322", "21475661 188 18334576841030446588", "21713013 43 10735890464762702466", "21859007 373 17169536412558133517", "22149856 69 18200053801993130763", "22950370 63 10015587216088722419", "23227448 37 18341332296670171783", "23559900 14 18337123254094769910", "245318 6 17534360108045417204", "270888 7 18272082855466974104", "2838139 119 18202273710698631388", "2916195 48 18411135831852178579", "3472631 163 18411136922831907095", "34797466 226 17632302250911629181", "351380 180 18334575728771008491", "351380 3 10881398733633223873", "3680242 22 18261676973962672489", "38570 142 16879938446047738996", "465052 167 11530486609801732232", "474 4 18411141320335228843", "495365 180 18202283576608022526", "5104073 3 18187937119235045731", "543368 44 17846498128467657777", "57724786 102 18114746044456979516", "59682541 52 16415211035546767444", "633830 44 18409448055639293463", "7808743 9 18122067765321623196", "7970288 3 11170452627410792208", "86090 222 13984938442632592240", "960060 61 11600003258306232018", "9981440 41 18336547217333787003" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44253, 10, -2 }, { 1499, 10, -2 }, { 303, 10, -2 }, { 111, 10, -2 }, { 112, 10, -1 }, { 54, 10, -2 }, { -3, 10, -2 }, { 1257, 10, -2 }, { -353, 10, -2 }, { -169, 10, -2 }, { 47, 10, -2 }, { -128, 10, -2 }, { -4, 10, -2 }, { 76, 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 { 940836, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2502, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 32, 24, 98, 82, 84, 40, 62, 54, 67, 74, 8, 97, 30, 59, 94, 76, 39, 19, 49, 57, 53, 92, 83, 33, 16, 27, 73, 78, 56, 47, 61, 41, 87, 99, 42, 14, 70, 55, 43, 75, 63, 52, 93, 66, 11, 77, 80, 48, 58, 3, 90, 51, 2, 68, 20, 69, 86, 71, 44, 91, 45, 95, 60, 28, 21, 38, 29, 23, 96, 15, 13, 79, 35, 81, 22, 88, 18, 4, 17, 72, 89, 10, 12, 7, 64, 85, 25, 34, 36, 5, 6, 65, 37, 9, 50, 26, 31, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 -0.2", "11 0.05", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.18", "18 -0.15", "19 0.18", "2 -0.18", "20 -0.15", "21 -0.15", "22 0.18", "24 0.27", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.18", "30 0.15", "31 0.4", "32 0.15", "33 0.15", "4 -0.68", "5 0.03", "6 -0.57", "7 0.6", "8 0.01", "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 { 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 4 acceptor", "1 4 donor", "1 5 donor", "3 5 6 8 cation", "5 5 6 8 10 12 rings", "6 11 15 16 20 21 22 rings", "6 9 13 14 17 18 19 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }