PC-Compounds ::= { { id { id cid 67694284 }, 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 }, element { s, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 19, 20, 20, 21, 21, 22, 22, 23, 24, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 18, 25, 14, 19, 15, 22, 16, 18, 25, 12, 14, 16, 10, 25, 40, 30, 11, 18, 31, 13, 32, 33, 15, 34, 35, 20, 21, 36, 37, 38, 39, 17, 19, 26, 27, 23, 41, 24, 42, 23, 24, 43, 44, 28, 45, 29, 46, 29, 30, 47 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 11, bottom 18, below 31, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -66538, 10, -4 }, { 36599, 10, -4 }, { 6655, 10, -4 }, { 34011, 10, -4 }, { -70255, 10, -4 }, { -46875, 10, -4 }, { 29663, 10, -4 }, { -41975, 10, -4 }, { 47895, 10, -4 }, { -47481, 10, -4 }, { -45403, 10, -4 }, { 2561, 10, -3 }, { -31669, 10, -4 }, { 2695, 10, -3 }, { 1059, 10, -3 }, { 33377, 10, -4 }, { 37005, 10, -4 }, { -62138, 10, -4 }, { 38588, 10, -4 }, { -2902, 10, -3 }, { -21469, 10, -4 }, { -5971, 10, -4 }, { -16171, 10, -4 }, { -862, 10, -3 }, { -50145, 10, -4 }, { 39413, 10, -4 }, { 42834, 10, -4 }, { 43447, 10, -4 }, { 45191, 10, -4 }, { 45902, 10, -4 }, { -42901, 10, -4 }, { -4751, 10, -3 }, { -52652, 10, -4 }, { 30653, 10, -4 }, { 2902, 10, -3 }, { 27288, 10, -4 }, { 16918, 10, -4 }, { 7929, 10, -4 }, { 5707, 10, -4 }, { -32019, 10, -4 }, { -36892, 10, -4 }, { -23394, 10, -4 }, { -14604, 10, -4 }, { -706, 10, -4 }, { 38216, 10, -4 }, { 44253, 10, -4 }, { 48413, 10, -4 } }, y { { 22609, 10, -4 }, { -6348, 10, -4 }, { -27434, 10, -4 }, { -14733, 10, -4 }, { -3219, 10, -4 }, { 39271, 10, -4 }, { -20951, 10, -4 }, { 16585, 10, -4 }, { 43576, 10, -4 }, { 3395, 10, -4 }, { -5535, 10, -4 }, { -3456, 10, -3 }, { -11319, 10, -4 }, { -15978, 10, -4 }, { -35604, 10, -4 }, { -12113, 10, -4 }, { 1384, 10, -4 }, { 5636, 10, -4 }, { 3534, 10, -4 }, { -23578, 10, -4 }, { -4462, 10, -4 }, { -22128, 10, -4 }, { -28984, 10, -4 }, { -9868, 10, -4 }, { 27588, 10, -4 }, { 11762, 10, -4 }, { 15962, 10, -4 }, { 24254, 10, -4 }, { 2634, 10, -3 }, { 34918, 10, -4 }, { -71, 10, -3 }, { -2, 10, -3 }, { -13788, 10, -4 }, { -37624, 10, -4 }, { -41183, 10, -4 }, { -24295, 10, -4 }, { -11544, 10, -4 }, { -46005, 10, -4 }, { -32569, 10, -4 }, { 17784, 10, -4 }, { -29034, 10, -4 }, { 5088, 10, -4 }, { -38681, 10, -4 }, { -4484, 10, -4 }, { 10156, 10, -4 }, { 17655, 10, -4 }, { 36009, 10, -4 } }, z { { -6566, 10, -4 }, { -23914, 10, -4 }, { 9763, 10, -4 }, { 15819, 10, -4 }, { -9413, 10, -4 }, { -1576, 10, -4 }, { -6216, 10, -4 }, { -2362, 10, -4 }, { 20007, 10, -4 }, { -4441, 10, -4 }, { 7766, 10, -4 }, { -3114, 10, -4 }, { 8294, 10, -4 }, { -19606, 10, -4 }, { -1187, 10, -4 }, { 3855, 10, -4 }, { -961, 10, -4 }, { -7134, 10, -4 }, { -14663, 10, -4 }, { 2191, 10, -4 }, { 14891, 10, -4 }, { 9285, 10, -4 }, { 2686, 10, -4 }, { 15387, 10, -4 }, { -306, 10, -3 }, { 8085, 10, -4 }, { -19358, 10, -4 }, { 3345, 10, -4 }, { -10341, 10, -4 }, { 1254, 10, -3 }, { -13511, 10, -4 }, { 17034, 10, -4 }, { 7703, 10, -4 }, { 6123, 10, -4 }, { -11142, 10, -4 }, { -26715, 10, -4 }, { -19845, 10, -4 }, { 1012, 10, -4 }, { -10536, 10, -4 }, { -78, 10, -3 }, { -2946, 10, -4 }, { 19706, 10, -4 }, { -1944, 10, -4 }, { 20531, 10, -4 }, { 18776, 10, -4 }, { -29996, 10, -4 }, { -14136, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0408EECC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 730843, 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 { 45707, 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 { "10439779 11 18192704549775909946", "10498660 4 18198638794351331306", "10675989 125 18341049622960021849", "10842077 115 17099995578439149453", "10928967 22 11599463380906562991", "11331351 85 17181926653951349051", "11720765 8 18129391393616152694", "11828042 207 17759770708142440645", "12047536 79 12324239460579994015", "12422481 6 16588016875700417551", "12633257 1 15140961811280427234", "13965767 371 17967523602135188902", "14187579 7 18341896230519691993", "14251764 30 8790621328626109184", "14251764 38 18262803960691075141", "14468879 13 18115038496758253571", "14739800 52 18114733850939220771", "14790565 3 18265052419537006371", "15082195 135 18270399378542147611", "15721738 15 18201724994155721420", "16708801 149 18113338609254291997", "16988056 13 18268433426208824766", "19053607 189 18187930624501416500", "20715895 44 18336541625280611819", "21049683 118 17313385583170997083", "21388113 180 18411419539716478617", "23559900 14 18271815570904557882", "2838139 119 18261950748621962735", "34797466 226 18131073723520719871", "376196 1 18408609170948428594", "3862424 121 15697142098170104829", "437795 96 17838047465973823560", "44249763 50 17985821768510795233", "44317340 157 18341056203693651667", "508180 173 18048895000036327010", "550186 72 18191310579881166371", "550186 83 16298678204517715420", "56633871 153 10881394361773183329", "57091435 61 18259984847221501451", "6036956 94 17253991369123902229", "9980921 177 11458971020327684039" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57695, 10, -2 }, { 1635, 10, -2 }, { 529, 10, -2 }, { 174, 10, -2 }, { 1952, 10, -2 }, { 201, 10, -2 }, { 27, 10, -2 }, { 1657, 10, -2 }, { 368, 10, -2 }, { -311, 10, -2 }, { -117, 10, -2 }, { -228, 10, -2 }, { 42, 10, -2 }, { 28, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1243585, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3179, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 151, 110, 13, 30, 71, 145, 35, 127, 68, 21, 58, 36, 63, 18, 24, 82, 62, 123, 131, 9, 122, 115, 39, 98, 22, 157, 73, 41, 141, 33, 12, 118, 119, 64, 38, 149, 104, 100, 32, 111, 66, 65, 138, 152, 133, 92, 116, 106, 81, 49, 93, 102, 125, 76, 34, 4, 158, 162, 139, 7, 109, 61, 45, 129, 114, 46, 87, 97, 105, 96, 164, 99, 51, 37, 159, 148, 52, 86, 2, 84, 150, 53, 140, 113, 90, 72, 95, 74, 120, 146, 55, 101, 6, 163, 54, 132, 8, 43, 136, 103, 19, 137, 165, 31, 126, 143, 27, 69, 47, 16, 130, 155, 142, 70, 40, 15, 89, 17, 112, 14, 128, 59, 83, 56, 153, 10, 5, 107, 48, 156, 147, 60, 161, 134, 42, 154, 85, 94, 117, 3, 23, 44, 79, 121, 57, 124, 80, 88, 160, 50, 26, 20, 28, 78, 67, 91, 11, 135, 75, 144, 29, 25, 77, 108 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.28", "10 0.36", "11 0.14", "12 0.3", "13 -0.14", "14 0.58", "15 0.28", "16 0.54", "17 0.09", "18 0.65", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 0.77", "26 -0.15", "27 -0.15", "28 0.07", "29 -0.15", "3 -0.36", "30 0.48", "4 -0.57", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 -0.57", "7 -0.66", "8 -0.73", "9 -0.56" } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 8 donor", "1 9 acceptor", "5 1 8 10 18 25 rings", "6 13 20 21 22 23 24 rings", "6 17 19 26 27 28 29 rings", "6 2 7 14 16 17 19 rings" } } }, count { heavy-atom 30, 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 4 } } }