PC-Compounds ::= { { id { id cid 25333148 }, 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 }, element { cl, s, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22 }, aid2 { 21, 11, 14, 6, 17, 18, 10, 14, 23, 8, 9, 12, 13, 15, 12, 24, 13, 25, 11, 19, 20, 26, 27, 16, 16, 28, 23, 29, 30, 31, 32, 33, 34, 21, 35, 22, 36, 22, 37 }, order { single, single, single, single, single, single, single, double, triple, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 15, ltop 7, lbottom 28, right 16, rtop 14, rbottom 23, parity same, 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 }, conformers { { x { { 73382, 10, -4 }, { 24708, 10, -4 }, { -63311, 10, -4 }, { 22989, 10, -4 }, { -9836, 10, -4 }, { -49244, 10, -4 }, { -21414, 10, -4 }, { -42268, 10, -4 }, { -42305, 10, -4 }, { 36506, 10, -4 }, { 3945, 10, -3 }, { -28352, 10, -4 }, { -2839, 10, -3 }, { 1592, 10, -3 }, { -6749, 10, -4 }, { 1807, 10, -4 }, { -70614, 10, -4 }, { -7065, 10, -3 }, { 4719, 10, -3 }, { 52668, 10, -4 }, { 60373, 10, -4 }, { 63054, 10, -4 }, { -4915, 10, -4 }, { -472, 10, -2 }, { -47268, 10, -4 }, { -23047, 10, -4 }, { -23115, 10, -4 }, { -2788, 10, -4 }, { -68975, 10, -4 }, { -67767, 10, -4 }, { -81423, 10, -4 }, { -8145, 10, -3 }, { -69066, 10, -4 }, { -67784, 10, -4 }, { 4505, 10, -3 }, { 54836, 10, -4 }, { 73315, 10, -4 } }, y { { 20396, 10, -4 }, { -18087, 10, -4 }, { 2798, 10, -4 }, { 7647, 10, -4 }, { -27612, 10, -4 }, { 3776, 10, -4 }, { 5713, 10, -4 }, { 4454, 10, -4 }, { 4066, 10, -4 }, { 4523, 10, -4 }, { -9145, 10, -4 }, { 5422, 10, -4 }, { 5033, 10, -4 }, { -3414, 10, -4 }, { 673, 10, -3 }, { -4141, 10, -4 }, { 249, 10, -3 }, { 2011, 10, -4 }, { 13755, 10, -4 }, { -13882, 10, -4 }, { 9107, 10, -4 }, { -4536, 10, -4 }, { -17103, 10, -4 }, { 4264, 10, -4 }, { 3567, 10, -4 }, { 5947, 10, -4 }, { 5254, 10, -4 }, { 16855, 10, -4 }, { 11661, 10, -4 }, { -6204, 10, -4 }, { 1739, 10, -4 }, { 1272, 10, -4 }, { 10976, 10, -4 }, { -6882, 10, -4 }, { 24412, 10, -4 }, { -2452, 10, -3 }, { -8147, 10, -4 } }, z { { 88, 10, -4 }, { -125, 10, -4 }, { -39, 10, -4 }, { 109, 10, -4 }, { -122, 10, -4 }, { 0, 10, 0 }, { 74, 10, -4 }, { -1206, 10, -3 }, { 12097, 10, -4 }, { 46, 10, -4 }, { -83, 10, -4 }, { -12023, 10, -4 }, { 12134, 10, -4 }, { 29, 10, -4 }, { 112, 10, -4 }, { 59, 10, -4 }, { -12555, 10, -4 }, { 12437, 10, -4 }, { 99, 10, -4 }, { -158, 10, -4 }, { 24, 10, -4 }, { -103, 10, -4 }, { -41, 10, -4 }, { -21728, 10, -4 }, { 21738, 10, -4 }, { -21501, 10, -4 }, { 21641, 10, -4 }, { 157, 10, -4 }, { -18323, 10, -4 }, { -18586, 10, -4 }, { -10919, 10, -4 }, { 10742, 10, -4 }, { 18533, 10, -4 }, { 18161, 10, -4 }, { 199, 10, -4 }, { -257, 10, -4 }, { -161, 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 "01828D9C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 760358, 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 { 30517, 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 { "10 15 17749389304409956064", "10299344 5 17704352164983594279", "10595046 47 18060138708630542465", "10638233 991 17846498153620588520", "106641 1 18260835933962154617", "11315181 36 18130787880878416217", "12236239 1 17775003466823233049", "12516196 113 15647055958294144717", "12730499 353 18261394421355365058", "12838862 33 18338219549387957896", "12916748 109 18411703149666104860", "13073987 5 17385716942107207064", "13533116 47 18060419071875686426", "14170010 4 18334295379545637220", "14251764 18 17846779615427137872", "14849402 71 18200879577263160049", "14856354 85 16845569855730743637", "15183329 4 16128661851069881388", "15419008 47 17530678810103512237", "1577012 14 17775008959770043281", "15849732 13 17967253104519361126", "19489759 90 16081089260270386853", "20157964 124 18410575081169893430", "20281389 69 18259982678516276548", "21033648 144 18270387412858362644", "21033648 29 18188192252529054596", "21033650 10 16629150726872074232", "21150785 3 15769776884046360976", "21236236 1 18340205301710737911", "21267235 1 18339647733630393606", "21521721 280 18411984662933531251", "220451 1 17275100622007580311", "22224240 67 18259703414872645635", "23035841 295 17203888552880806343", "23081809 10 17703791383782922538", "23198884 109 16773801397962669463", "23402539 116 17988922249572652824", "23536379 177 16200433546072099798", "23559900 14 18130497647413856776", "23569943 247 17343240523410665518", "300161 21 18410570721904662576", "335352 9 18412548696432241854", "34797466 226 17917999373806070132", "3545911 37 18408886244115403652", "4073 2 18187088399016240826", "4258327 124 17896616152935838108", "4325135 7 18131912650238344861", "4340502 62 17095525075971828682", "445580 37 15698010608665084409", "5104073 3 18336541729462341514", "542803 24 17632857512214220212", "5758199 1 18344150289089919155", "59682541 35 18113907099841430409", "59755656 520 18342172280673009823" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 46411, 10, -2 }, { 2011, 10, -2 }, { 175, 10, -2 }, { 101, 10, -2 }, { 287, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { -741, 10, -2 }, { -2, 10, -2 }, { -261, 10, -2 }, { -1, 10, -2 }, { 189, 10, -2 }, { -15, 10, -2 }, { 5, 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 { 988015, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2613, 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 { 1, 9, 12, 5, 10, 6, 3, 11, 7, 2, 4, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.18", "10 0.23", "11 0.04", "12 -0.15", "13 -0.15", "14 0.33", "15 -0.18", "16 0.11", "17 0.37", "18 0.37", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.18", "22 -0.15", "23 0.49", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.84", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 -0.56", "6 0.1", "7 0.03", "8 -0.15", "9 -0.15" } }, { 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 { 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 { "6", "1 3 cation", "1 4 acceptor", "1 5 acceptor", "5 2 4 10 11 14 rings", "6 10 11 19 20 21 22 rings", "6 6 7 8 9 12 13 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }