PC-Compounds ::= { { id { id cid 3161426 }, 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 }, element { o, o, o, o, o, n, 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, h, h, h }, charge { { aid 4, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 23, 24, 25, 26, 26, 27, 27 }, aid2 { 15, 25, 28, 24, 9, 9, 10, 11, 14, 12, 13, 15, 22, 24, 48, 28, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 17, 18, 16, 19, 37, 38, 20, 39, 21, 40, 23, 41, 42, 22, 43, 22, 44, 45, 46, 47, 25, 26, 27, 49, 28, 50 }, order { double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single } }, 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 }, conformers { { x { { 75633, 10, -4 }, { -55785, 10, -4 }, { -34077, 10, -4 }, { -87827, 10, -4 }, { -67929, 10, -4 }, { 26451, 10, -4 }, { 55392, 10, -4 }, { -29663, 10, -4 }, { -75236, 10, -4 }, { 33969, 10, -4 }, { 33948, 10, -4 }, { 47511, 10, -4 }, { 47883, 10, -4 }, { 12538, 10, -4 }, { 69297, 10, -4 }, { 76692, 10, -4 }, { 5509, 10, -4 }, { 4844, 10, -4 }, { 91662, 10, -4 }, { -8425, 10, -4 }, { -909, 10, -3 }, { -15725, 10, -4 }, { 99723, 10, -4 }, { -3812, 10, -3 }, { -52509, 10, -4 }, { -63033, 10, -4 }, { -74284, 10, -4 }, { -69347, 10, -4 }, { 35427, 10, -4 }, { 28464, 10, -4 }, { 34777, 10, -4 }, { 28789, 10, -4 }, { 53085, 10, -4 }, { 46158, 10, -4 }, { 47106, 10, -4 }, { 53393, 10, -4 }, { 73237, 10, -4 }, { 74567, 10, -4 }, { 10902, 10, -4 }, { 9679, 10, -4 }, { 95028, 10, -4 }, { 94024, 10, -4 }, { -12752, 10, -4 }, { -14656, 10, -4 }, { 110422, 10, -4 }, { 96982, 10, -4 }, { 97996, 10, -4 }, { -34239, 10, -4 }, { -62994, 10, -4 }, { -84679, 10, -4 } }, y { { -9126, 10, -4 }, { 3424, 10, -4 }, { -23624, 10, -4 }, { 17314, 10, -4 }, { 26055, 10, -4 }, { -557, 10, -4 }, { -527, 10, -4 }, { -1531, 10, -4 }, { 16124, 10, -4 }, { -1247, 10, -3 }, { 11668, 10, -4 }, { -8565, 10, -4 }, { 832, 10, -3 }, { -795, 10, -4 }, { -1682, 10, -4 }, { 6927, 10, -4 }, { -12609, 10, -4 }, { 10763, 10, -4 }, { 4635, 10, -4 }, { -12852, 10, -4 }, { 1052, 10, -3 }, { -1287, 10, -4 }, { 13526, 10, -4 }, { -1236, 10, -3 }, { -9214, 10, -4 }, { -17148, 10, -4 }, { -8668, 10, -4 }, { 3738, 10, -4 }, { -18957, 10, -4 }, { -18152, 10, -4 }, { 17716, 10, -4 }, { 17675, 10, -4 }, { -17543, 10, -4 }, { -2518, 10, -4 }, { 3116, 10, -4 }, { 17601, 10, -4 }, { 4559, 10, -4 }, { 17456, 10, -4 }, { -2177, 10, -3 }, { 20106, 10, -4 }, { 6518, 10, -4 }, { -5849, 10, -4 }, { -22378, 10, -4 }, { 19597, 10, -4 }, { 11512, 10, -4 }, { 11694, 10, -4 }, { 24108, 10, -4 }, { 7322, 10, -4 }, { -27651, 10, -4 }, { -11335, 10, -4 } }, z { { 10788, 10, -4 }, { -173, 10, -4 }, { -5669, 10, -4 }, { 1143, 10, -4 }, { 4529, 10, -4 }, { 2669, 10, -4 }, { 3285, 10, -4 }, { 282, 10, -4 }, { 166, 10, -3 }, { 6713, 10, -4 }, { -33, 10, -3 }, { 12594, 10, -4 }, { -5651, 10, -4 }, { 2067, 10, -4 }, { 3271, 10, -4 }, { -6677, 10, -4 }, { -1288, 10, -4 }, { 4794, 10, -4 }, { -5562, 10, -4 }, { -1883, 10, -4 }, { 42, 10, -2 }, { 861, 10, -4 }, { -14928, 10, -4 }, { -2868, 10, -4 }, { -3017, 10, -4 }, { -5599, 10, -4 }, { -4259, 10, -4 }, { -951, 10, -4 }, { -201, 10, -3 }, { 1431, 10, -3 }, { 8784, 10, -4 }, { -792, 10, -3 }, { 15471, 10, -4 }, { 21646, 10, -4 }, { -15276, 10, -4 }, { -7363, 10, -4 }, { -16797, 10, -4 }, { -4542, 10, -4 }, { -36, 10, -2 }, { 7559, 10, -4 }, { 4711, 10, -4 }, { -7773, 10, -4 }, { -4566, 10, -4 }, { 6393, 10, -4 }, { -13808, 10, -4 }, { -25366, 10, -4 }, { -12722, 10, -4 }, { 2368, 10, -4 }, { -8132, 10, -4 }, { -5561, 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 "00303D5200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 747786, 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 { 60988, 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 18334580119277241505", "10050765 1 18124877850437540202", "100830 39 18340767045079062025", "10299344 5 18333447651220989627", "106641 1 11530482246858679804", "10666366 153 17346883347535860384", "11181472 205 18339930316582059640", "11315181 36 18113898282685268219", "11638347 137 11674866798589203360", "12089408 11 18334292076652262066", "12144603 126 18261114080323555292", "12236239 1 18335417988868993587", "13383665 225 18269011820943867908", "13530399 1 18187369835138351188", "13533116 47 17458893856605277146", "13885169 127 18272369759007760745", "13947934 56 18341891837221309304", "14251764 18 18334290972328598410", "14251764 46 16153705435789411615", "14294032 229 18266181638626537025", "14428016 248 18040441005617769276", "14617042 71 17096095805213641644", "15131766 46 14331405737061521474", "15183329 4 18187635912877883099", "15198563 99 16629975343286729736", "15301273 46 17060338522440179106", "15419008 47 16630520722090774809", "15461852 350 17275094060304964893", "1577012 14 18408879625318041283", "15980000 95 18187365441339490756", "16087824 20 18340486669540171417", "1754911 235 18409169935480102660", "195137 175 18409171008351735120", "21150785 3 17894629275626947406", "21267235 1 18271527593161913170", "21315763 28 18340483461109111951", "22224240 67 14045740435173788508", "232437 2 18413389855916091270", "246663 6 16415485969725758814", "3004659 81 18409162246997895752", "3092352 35 18040434408004898043", "335352 9 18413385458370233567", "4017518 198 16774081786302632382", "4073 2 17968379060234846675", "4325135 7 18335420184098318558", "4625314 4 17560799983360327140", "5028188 123 18200876287971481470", "5758199 1 17967249797421163722", "59521270 166 18412263926503127598", "59567204 34 18342175536706794793", "59682541 35 13118001115068994774", "6328613 192 18410292540936181649", "67123 10 17894911858241262902", "9663363 56 16774077376789619848" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52696, 10, -2 }, { 3132, 10, -2 }, { 184, 10, -2 }, { 9, 10, -1 }, { 1621, 10, -2 }, { 32, 10, -2 }, { -3, 10, -2 }, { 1065, 10, -2 }, { -628, 10, -2 }, { -322, 10, -2 }, { 0, 10, 0 }, { 144, 10, -2 }, { -2, 10, -2 }, { -252, 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 { 1116742, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2926, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 30, 40, 32, 39, 7, 37, 18, 3, 24, 25, 27, 8, 38, 33, 9, 31, 10, 43, 11, 4, 20, 22, 5, 6, 42, 29, 2, 41, 36, 28, 15, 26, 19, 34, 13, 35, 14, 12, 16, 17, 23 } } } } }, 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 0.37", "11 0.37", "12 0.3", "13 0.3", "14 0.1", "15 0.57", "16 0.06", "17 -0.15", "18 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 0.12", "24 0.71", "25 0.05", "26 -0.15", "27 -0.15", "28 0.22", "3 -0.57", "39 0.15", "4 -0.52", "40 0.15", "43 0.15", "44 0.15", "48 0.37", "49 0.15", "5 -0.52", "50 0.15", "6 -0.84", "7 -0.66", "8 -0.55", "9 0.96" } }, { 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 { 92, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 23 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 cation", "1 8 donor", "5 2 25 26 27 28 rings", "6 14 17 18 20 21 22 rings", "6 6 7 10 11 12 13 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }