PC-Compounds ::= { { id { id cid 107930 }, 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 { cl, o, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21 }, aid2 { 22, 20, 42, 4, 11, 14, 5, 6, 23, 7, 8, 24, 9, 25, 26, 10, 15, 13, 16, 10, 27, 28, 17, 12, 29, 30, 13, 31, 32, 18, 33, 34, 35, 19, 36, 20, 37, 21, 38, 22, 39, 21, 40, 22, 41 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single } }, stereo { tetrahedral { center 4, above 3, top 6, bottom 5, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 8, bottom 7, below 24, parity counterclockwise, 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 }, conformers { { x { { 50825, 10, -4 }, { 25515, 10, -4 }, { -2942, 10, -4 }, { -7824, 10, -4 }, { -5734, 10, -4 }, { -22358, 10, -4 }, { -16753, 10, -4 }, { 8463, 10, -4 }, { -27008, 10, -4 }, { -26656, 10, -4 }, { 11639, 10, -4 }, { 1789, 10, -3 }, { 19591, 10, -4 }, { -10064, 10, -4 }, { -17123, 10, -4 }, { 10848, 10, -4 }, { -36258, 10, -4 }, { 32594, 10, -4 }, { -26819, 10, -4 }, { 23819, 10, -4 }, { -36333, 10, -4 }, { 34686, 10, -4 }, { -2041, 10, -4 }, { -6272, 10, -4 }, { -29158, 10, -4 }, { -23067, 10, -4 }, { -37212, 10, -4 }, { -20645, 10, -4 }, { 16397, 10, -4 }, { 14253, 10, -4 }, { 27731, 10, -4 }, { 12256, 10, -4 }, { -20648, 10, -4 }, { -9364, 10, -4 }, { -6118, 10, -4 }, { -9718, 10, -4 }, { 2553, 10, -4 }, { -43841, 10, -4 }, { 41138, 10, -4 }, { -26903, 10, -4 }, { -4386, 10, -3 }, { 16817, 10, -4 } }, y { { 15826, 10, -4 }, { 30259, 10, -4 }, { -30425, 10, -4 }, { -17118, 10, -4 }, { -5641, 10, -4 }, { -1802, 10, -3 }, { 496, 10, -3 }, { -23, 10, -4 }, { -4484, 10, -4 }, { 5646, 10, -4 }, { -31211, 10, -4 }, { -22313, 10, -4 }, { -8037, 10, -4 }, { -36511, 10, -4 }, { 14248, 10, -4 }, { 12774, 10, -4 }, { 15865, 10, -4 }, { -2876, 10, -4 }, { 24263, 10, -4 }, { 17739, 10, -4 }, { 25122, 10, -4 }, { 9958, 10, -4 }, { -14545, 10, -4 }, { -991, 10, -3 }, { -2123, 10, -3 }, { -25444, 10, -4 }, { -5541, 10, -4 }, { -1074, 10, -4 }, { -29179, 10, -4 }, { -41643, 10, -4 }, { -26511, 10, -4 }, { -22576, 10, -4 }, { -38021, 10, -4 }, { -30757, 10, -4 }, { -46537, 10, -4 }, { 13782, 10, -4 }, { 19016, 10, -4 }, { 16577, 10, -4 }, { -906, 10, -3 }, { 3141, 10, -3 }, { 32946, 10, -4 }, { 34113, 10, -4 } }, z { { -257, 10, -3 }, { -9889, 10, -4 }, { -2477, 10, -4 }, { -6758, 10, -4 }, { 369, 10, -3 }, { -11806, 10, -4 }, { 3963, 10, -4 }, { 1996, 10, -4 }, { -17062, 10, -4 }, { -5981, 10, -4 }, { -833, 10, -4 }, { 10013, 10, -4 }, { 5378, 10, -4 }, { 8732, 10, -4 }, { 1454, 10, -3 }, { -3368, 10, -4 }, { -5582, 10, -4 }, { 398, 10, -3 }, { 14946, 10, -4 }, { -4759, 10, -4 }, { 4838, 10, -4 }, { -99, 10, -3 }, { -15773, 10, -4 }, { 13786, 10, -4 }, { -3823, 10, -4 }, { -19853, 10, -4 }, { -20931, 10, -4 }, { -25312, 10, -4 }, { -10522, 10, -4 }, { 1395, 10, -4 }, { 12483, 10, -4 }, { 19405, 10, -4 }, { 6428, 10, -4 }, { 18001, 10, -4 }, { 1077, 10, -3 }, { 22493, 10, -4 }, { -6591, 10, -4 }, { -13342, 10, -4 }, { 6668, 10, -4 }, { 23122, 10, -4 }, { 51, 10, -2 }, { -11903, 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 "0001A59A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 708542, 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 { 30484, 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 { "10369192 42 13697020517736876694", "10382601 240 18115590323162628504", "11582403 64 15795061175807598799", "11640471 11 17987235521705957681", "11725454 13 16445284834708270679", "12173636 292 18339921631509282389", "12403259 327 16588312631074589881", "12553582 1 17543909010023868114", "12592029 89 18338520712462715353", "12788726 201 18269263741675594835", "13009979 54 17913752947661010011", "13027679 85 17184756230002920695", "13134695 92 17326619094405441463", "13140716 1 18266454304645779850", "13583140 156 17022891397970260720", "13965767 371 17835776631027605960", "14178342 30 18196913522809636275", "14713325 29 18192163804782627906", "14790565 3 18264780861566520372", "14955137 171 17836100978268215954", "15279307 12 18200026236154130247", "15420108 30 16403394322200752008", "15490181 8 18411700980280774666", "15534591 1 18341899605645931714", "16752209 62 18200019767638145863", "16945 1 18119511387490620359", "1813 80 17405152828779043174", "20510252 161 17686900922728531306", "20645476 183 18411979169876100701", "20739085 24 18045788884067047640", "20775438 99 15608170982481476126", "21524375 3 18272093751582641513", "2255824 54 18051978013133798027", "22907989 373 17904498633135784564", "23184049 59 18122341268247896530", "23419403 2 13845050121235891831", "23558518 356 18411142462876027670", "23559900 14 17846776309262344624", "23598291 2 18056184779181438975", "238 59 17465053298762502015", "283562 15 17974569405668527706", "3091708 16 8977923095583814098", "350125 39 18263652938075570328", "352729 6 18265891548076688710", "474 4 18265893553915599747", "5048184 11 18412265016982176264", "53917941 68 18339074995114403168", "6034566 193 18115319980599289732", "6992083 37 17838044906393736683", "8272917 22 18122348978131131969", "84936 182 18129371623116707376", "9981440 41 18269257110425347754" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44377, 10, -2 }, { 674, 10, -2 }, { 408, 10, -2 }, { 125, 10, -2 }, { 359, 10, -2 }, { 248, 10, -2 }, { -1, 10, -2 }, { -606, 10, -2 }, { 71, 10, -2 }, { -19, 10, -2 }, { -46, 10, -2 }, { -85, 10, -2 }, { -9, 10, -2 }, { -164, 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 { 962625, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2412, 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 "2010.05.05" }, value ivec { 1, 3, 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 { "28", "1 -0.18", "10 -0.14", "11 0.27", "12 0.14", "13 -0.14", "14 0.27", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.08", "21 -0.15", "22 0.18", "3 -0.81", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.27", "40 0.15", "41 0.15", "42 0.45", "5 0.29", "7 -0.14", "8 -0.14", "9 0.14" } }, { 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 { 1, 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 2 donor", "1 3 cation", "6 4 5 6 7 9 10 rings", "6 7 10 15 17 19 21 rings", "6 8 13 16 18 20 22 rings", "7 3 4 5 8 11 12 13 rings" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }