PC-Compounds ::= { { id { id cid 69732617 }, 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 }, element { o, o, o, o, 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, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 6, 10, 12, 13, 14, 33, 12, 7, 8, 12, 7, 9, 20, 11, 21, 11, 22, 14, 23, 24, 25, 15, 16, 26, 27, 17, 28, 18, 29, 19, 30, 19, 31, 32 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 363, 10, -2 }, { -1295, 10, -3 }, { 53095, 10, -4 }, { -17075, 10, -4 }, { 488, 10, -3 }, { 27494, 10, -4 }, { 13903, 10, -4 }, { 9448, 10, -4 }, { 32061, 10, -4 }, { 3306, 10, -3 }, { 23038, 10, -4 }, { -9289, 10, -4 }, { -26474, 10, -4 }, { 45894, 10, -4 }, { -35702, 10, -4 }, { -30748, 10, -4 }, { -49205, 10, -4 }, { -44251, 10, -4 }, { -53479, 10, -4 }, { 10212, 10, -4 }, { 255, 10, -3 }, { 42635, 10, -4 }, { 27506, 10, -4 }, { 27122, 10, -4 }, { 26595, 10, -4 }, { 43745, 10, -4 }, { 52245, 10, -4 }, { -32431, 10, -4 }, { -23605, 10, -4 }, { -5639, 10, -3 }, { -47579, 10, -4 }, { -63992, 10, -4 }, { 61238, 10, -4 } }, y { { 4921, 10, -4 }, { 1263, 10, -4 }, { 27202, 10, -4 }, { -17394, 10, -4 }, { -13127, 10, -4 }, { -5315, 10, -4 }, { -2631, 10, -4 }, { -26307, 10, -4 }, { -18495, 10, -4 }, { 17367, 10, -4 }, { -2899, 10, -3 }, { -1033, 10, -3 }, { 4568, 10, -4 }, { 24716, 10, -4 }, { -342, 10, -4 }, { 12762, 10, -4 }, { 2944, 10, -4 }, { 16047, 10, -4 }, { 1114, 10, -3 }, { 7581, 10, -4 }, { -34603, 10, -4 }, { -20648, 10, -4 }, { 15971, 10, -4 }, { 23286, 10, -4 }, { -39252, 10, -4 }, { 34274, 10, -4 }, { 18629, 10, -4 }, { -6728, 10, -4 }, { 16616, 10, -4 }, { -878, 10, -4 }, { 22426, 10, -4 }, { 13699, 10, -4 }, { 31901, 10, -4 } }, z { { 3598, 10, -4 }, { 3618, 10, -4 }, { 6072, 10, -4 }, { -9743, 10, -4 }, { -1478, 10, -4 }, { 1898, 10, -4 }, { 259, 10, -4 }, { -1577, 10, -4 }, { 1799, 10, -4 }, { -2585, 10, -4 }, { 59, 10, -4 }, { -3186, 10, -4 }, { 2412, 10, -4 }, { -5941, 10, -4 }, { 11649, 10, -4 }, { -8036, 10, -4 }, { 10438, 10, -4 }, { -9247, 10, -4 }, { -8, 10, -4 }, { 468, 10, -4 }, { -289, 10, -3 }, { 3071, 10, -4 }, { -11942, 10, -4 }, { 4475, 10, -4 }, { -13, 10, -4 }, { -10809, 10, -4 }, { -12454, 10, -4 }, { 19808, 10, -4 }, { -15259, 10, -4 }, { 1763, 10, -3 }, { -17382, 10, -4 }, { -95, 10, -3 }, { 359, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0428090900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 657945, 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 { 30451, 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 { "10411042 1 17762338007747702262", "10493431 412 18338237192765268380", "10498660 4 18271529792290813168", "10681291 71 18338244872393465092", "12390115 104 18197514015367291832", "12403259 415 18041846099899893069", "12507560 40 18187087217773048783", "12769317 202 18342733048661809848", "13583140 156 17751068116536198671", "13631057 29 18057315313817540575", "13955234 65 18336832974672368986", "14123255 52 18338236067620856964", "14251764 38 18194398884135980237", "14251764 75 18341907319402882337", "14774955 27 18410008849149600477", "15342168 16 18335422408553787412", "15475509 35 16588300511103921746", "15961568 22 17240777189125234972", "17834072 32 18339643463995330756", "17844677 252 18267028254532490345", "18785283 64 18333449820796691542", "19784866 34 18342736364402539680", "20157964 124 18337386050864689469", "204376 136 18413953888591310415", "20645477 70 18197495126106899151", "20681677 76 18261111825312698447", "21033648 29 17168425953127499173", "21065198 57 18190745228692736979", "21065201 7 16588878854304364571", "21365058 113 17910695176038943398", "23227448 37 18337673121867204303", "23558518 356 18043532926783737354", "23559900 14 18118120264974565371", "25147074 1 18271227405060608478", "283562 15 17979345692353101350", "474 4 18410854356580257146", "4990 188 12535336870969999999", "5048184 11 18339923826427474492", "5104073 3 18187373078154261393", "633830 44 17845104978114602135", "77188 2 17834114144204748302", "7808743 9 18120657087703333548", "9981440 41 18265044920229176826", "9999458 23 18335424513383655158" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36753, 10, -2 }, { 1144, 10, -2 }, { 307, 10, -2 }, { 92, 10, -2 }, { 447, 10, -2 }, { 4, 10, -2 }, { 3, 10, -2 }, { -918, 10, -2 }, { 125, 10, -2 }, { -516, 10, -2 }, { -37, 10, -2 }, { 73, 10, -2 }, { -11, 10, -2 }, { 47, 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 { 781005, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2033, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 177, 85, 11, 105, 112, 167, 157, 66, 82, 96, 179, 86, 169, 154, 54, 15, 99, 143, 4, 187, 23, 164, 182, 166, 174, 17, 171, 14, 100, 128, 29, 184, 168, 175, 75, 189, 53, 21, 89, 26, 76, 74, 133, 59, 69, 123, 137, 51, 173, 84, 18, 58, 181, 139, 42, 132, 50, 61, 79, 33, 183, 9, 142, 103, 163, 5, 176, 114, 35, 110, 8, 165, 47, 186, 3, 149, 155, 113, 140, 141, 148, 180, 120, 90, 146, 130, 178, 170, 16, 2, 55, 172, 7, 52, 104, 38, 101, 94, 48, 45, 93, 161, 144, 49, 92, 63, 134, 158, 78, 81, 188, 36, 145, 106, 20, 185, 147, 190, 91, 39, 138, 191, 32, 107, 46, 77, 135, 126, 19, 115, 80, 162, 30, 27, 43, 56, 160, 41, 152, 108, 64, 127, 22, 136, 153, 116, 65, 10, 6, 124, 34, 131, 97, 40, 72, 129, 122, 111, 24, 119, 117, 68, 95, 109, 67, 125, 102, 37, 83, 150, 57, 44, 98, 118, 60, 73, 71, 87, 12, 62, 121, 70, 88, 156, 159, 13, 28, 25, 151, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.36", "10 0.28", "11 -0.15", "12 0.63", "13 0.08", "14 0.28", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.23", "20 0.15", "21 0.15", "22 0.15", "25 0.15", "28 0.15", "29 0.15", "3 -0.68", "30 0.15", "31 0.15", "32 0.15", "33 0.4", "4 -0.57", "5 0.09", "6 0.08", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 6, 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 1 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "6 13 15 16 17 18 19 rings", "6 5 6 7 8 9 11 rings" } } }, count { heavy-atom 19, 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 1 } } }