PC-Compounds ::= { { id { id cid 9849616 }, 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, 51, 52, 53, 54 }, element { br, cl, cl, o, n, n, n, n, c, c, c, c, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 24, 31, 16, 6, 12, 13, 16, 42, 8, 17, 20, 15, 10, 11, 32, 33, 12, 34, 35, 13, 36, 37, 38, 39, 40, 41, 15, 17, 18, 16, 19, 21, 43, 44, 22, 23, 24, 25, 45, 46, 47, 26, 48, 27, 49, 28, 29, 50, 30, 51, 30, 52, 31, 53, 31, 54 }, order { single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, 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, 51, 52, 53, 54 }, conformers { { x { { 68841, 10, -4 }, { 13056, 10, -4 }, { 3895, 10, -3 }, { -30383, 10, -4 }, { -4809, 10, -3 }, { -34389, 10, -4 }, { 5482, 10, -4 }, { -7903, 10, -4 }, { -75823, 10, -4 }, { -68801, 10, -4 }, { -69342, 10, -4 }, { -5369, 10, -3 }, { -54211, 10, -4 }, { -1466, 10, -4 }, { -1175, 10, -3 }, { -26178, 10, -4 }, { 9849, 10, -4 }, { -2314, 10, -4 }, { 23787, 10, -4 }, { 13408, 10, -4 }, { -2676, 10, -4 }, { 30461, 10, -4 }, { 30481, 10, -4 }, { 17482, 10, -4 }, { 17133, 10, -4 }, { 43902, 10, -4 }, { 43921, 10, -4 }, { 25398, 10, -4 }, { 2505, 10, -3 }, { 50632, 10, -4 }, { 29184, 10, -4 }, { -75212, 10, -4 }, { -86453, 10, -4 }, { -72835, 10, -4 }, { -70878, 10, -4 }, { -7146, 10, -3 }, { -73758, 10, -4 }, { -49081, 10, -4 }, { -51533, 10, -4 }, { -5208, 10, -3 }, { -49985, 10, -4 }, { -30722, 10, -4 }, { -10991, 10, -4 }, { 6357, 10, -4 }, { 6285, 10, -4 }, { -3206, 10, -4 }, { -114, 10, -2 }, { 25349, 10, -4 }, { 25386, 10, -4 }, { 13988, 10, -4 }, { 48977, 10, -4 }, { 4902, 10, -3 }, { 28636, 10, -4 }, { 27924, 10, -4 } }, y { { -25349, 10, -4 }, { 14357, 10, -4 }, { 52485, 10, -4 }, { -2189, 10, -3 }, { -1021, 10, -4 }, { 833, 10, -4 }, { 3943, 10, -4 }, { 5151, 10, -4 }, { 7991, 10, -4 }, { 2065, 10, -4 }, { 3001, 10, -4 }, { 4336, 10, -4 }, { 5238, 10, -4 }, { -16761, 10, -4 }, { -7462, 10, -4 }, { -10321, 10, -4 }, { -8975, 10, -4 }, { -31479, 10, -4 }, { -1284, 10, -3 }, { 15434, 10, -4 }, { -37837, 10, -4 }, { -14963, 10, -4 }, { -1443, 10, -3 }, { 21095, 10, -4 }, { 21086, 10, -4 }, { -18695, 10, -4 }, { -18159, 10, -4 }, { 32578, 10, -4 }, { 32568, 10, -4 }, { -20292, 10, -4 }, { 38315, 10, -4 }, { 18936, 10, -4 }, { 5348, 10, -4 }, { 6555, 10, -4 }, { -8698, 10, -4 }, { -7694, 10, -4 }, { 8157, 10, -4 }, { -681, 10, -4 }, { 15062, 10, -4 }, { 1601, 10, -3 }, { 877, 10, -4 }, { 10307, 10, -4 }, { -34832, 10, -4 }, { -35546, 10, -4 }, { -35289, 10, -4 }, { -48737, 10, -4 }, { -34411, 10, -4 }, { -1386, 10, -3 }, { -12806, 10, -4 }, { 16721, 10, -4 }, { -20338, 10, -4 }, { -1936, 10, -3 }, { 37078, 10, -4 }, { 36928, 10, -4 } }, z { { 1863, 10, -4 }, { -26309, 10, -4 }, { 1401, 10, -4 }, { 162, 10, -3 }, { 1126, 10, -4 }, { 1354, 10, -4 }, { 1271, 10, -4 }, { 1251, 10, -4 }, { 192, 10, -4 }, { -11979, 10, -4 }, { 13064, 10, -4 }, { -11336, 10, -4 }, { 12904, 10, -4 }, { 1738, 10, -4 }, { 1535, 10, -4 }, { 1597, 10, -4 }, { 1555, 10, -4 }, { 2067, 10, -4 }, { 1628, 10, -4 }, { 1005, 10, -4 }, { -11861, 10, -4 }, { -10414, 10, -4 }, { 13741, 10, -4 }, { -11013, 10, -4 }, { 13145, 10, -4 }, { -10341, 10, -4 }, { 13812, 10, -4 }, { -10894, 10, -4 }, { 13263, 10, -4 }, { 1772, 10, -4 }, { 1244, 10, -4 }, { -204, 10, -4 }, { 61, 10, -4 }, { -21125, 10, -4 }, { -12512, 10, -4 }, { 1431, 10, -3 }, { 21666, 10, -4 }, { -19938, 10, -4 }, { -12313, 10, -4 }, { 13175, 10, -4 }, { 22043, 10, -4 }, { 1237, 10, -4 }, { 784, 10, -3 }, { 7426, 10, -4 }, { -17613, 10, -4 }, { -11022, 10, -4 }, { -17525, 10, -4 }, { -19941, 10, -4 }, { 23209, 10, -4 }, { 22593, 10, -4 }, { -1981, 10, -3 }, { 23337, 10, -4 }, { -20256, 10, -4 }, { 22796, 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 "00964B1000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 729515, 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 { 45672, 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 { "10050765 1 18266177412831898283", "102385 1 18122625230433515562", "10816530 90 18335423504488125772", "10930396 42 18195500672871624234", "1100329 8 18411982476822096810", "11421498 54 17386843899156318930", "11475781 23 13901637269291513393", "11578080 2 18116436027845289494", "12035758 1 18264466465359024360", "12166972 35 18271242729550861073", "12608794 3 18193244542855223598", "12616971 3 18131072624256738921", "12664476 115 17968096353847506453", "12741549 16 17417236621441817930", "12788726 201 17898568675502902426", "13140716 1 18409731802738067235", "13383668 362 18268419316750719058", "13540713 4 18116441521209181475", "13540713 5 18199175381574034575", "13590594 115 18337393716785805105", "13617811 41 18268723719091290494", "13878862 14 18264188323520145725", "140371 6 18271538489357040067", "14068700 675 18130784499779286360", "14170010 4 18411415111678848120", "14849402 71 18411425024447945913", "14937079 2 18411419514579521720", "14955137 171 18338806615086913234", "15081414 286 18197503926531805287", "15198563 99 18123477073167456548", "15219462 58 17411316020891155535", "15420108 30 18053651758274180572", "15439362 3 18337388370068421096", "15849732 13 18341609287464038246", "15927050 60 18123753320857535974", "1601671 61 18336547101390664347", "16090146 7 17703243861695842259", "18365409 1 17059475435751326255", "18681886 176 18271515434220573635", "20642791 239 17898039982255509006", "20642791 35 18338241565622016572", "21033648 144 18261947553276876519", "21304253 13 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"OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62185, 10, -2 }, { 1551, 10, -2 }, { 521, 10, -2 }, { 151, 10, -2 }, { 287, 10, -1 }, { 564, 10, -2 }, { 49, 10, -2 }, { -285, 10, -2 }, { -17, 10, -1 }, { -1007, 10, -2 }, { 14, 10, -2 }, { -13, 10, -2 }, { 44, 10, -2 }, { -28, 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 { 1312006, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3593, 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, 9, 6, 14, 11, 7, 2, 12, 8, 5, 3, 10, 13, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.11", "12 0.27", "13 0.27", "14 -0.18", "15 0.2", "16 0.72", "17 -0.2", "18 0.18", "19 0.05", "2 -0.18", "20 -0.02", "22 -0.15", "23 -0.15", "24 0.18", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.18", "30 0.11", "31 0.18", "4 -0.57", "42 0.37", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.42", "7 0.59", "8 -0.71" } }, { 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 { 72, 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 { "9", "1 1 hydrophobe", "1 21 hydrophobe", "1 4 acceptor", "1 6 donor", "1 8 acceptor", "5 7 8 14 15 17 rings", "6 19 22 23 26 27 30 rings", "6 20 24 25 28 29 31 rings", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 31, 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 } } }