PC-Compounds ::= { { id { id cid 49795847 }, 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 }, element { cl, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 20, 20, 22, 22, 22 }, aid2 { 21, 19, 6, 32, 7, 8, 24, 7, 11, 7, 9, 23, 10, 11, 12, 13, 14, 15, 25, 19, 26, 20, 27, 17, 28, 18, 29, 17, 18, 22, 30, 31, 21, 21, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 9, below 23, 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 }, conformers { { x { { 56364, 10, -4 }, { 53143, 10, -4 }, { 2189, 10, -3 }, { -7603, 10, -4 }, { 626, 10, -4 }, { 15535, 10, -4 }, { 3076, 10, -4 }, { -17492, 10, -4 }, { 25891, 10, -4 }, { -30353, 10, -4 }, { -12179, 10, -4 }, { 35009, 10, -4 }, { 26201, 10, -4 }, { -41639, 10, -4 }, { -31506, 10, -4 }, { -5523, 10, -3 }, { -54077, 10, -4 }, { -43945, 10, -4 }, { 44439, 10, -4 }, { 3563, 10, -3 }, { 44749, 10, -4 }, { -68529, 10, -4 }, { 13137, 10, -4 }, { -8045, 10, -4 }, { -16829, 10, -4 }, { 34873, 10, -4 }, { 19139, 10, -4 }, { -4102, 10, -3 }, { -22883, 10, -4 }, { -62798, 10, -4 }, { -44711, 10, -4 }, { 15416, 10, -4 }, { 3575, 10, -3 }, { -70138, 10, -4 }, { -69237, 10, -4 }, { -76625, 10, -4 } }, y { { -26896, 10, -4 }, { 767, 10, -4 }, { 26647, 10, -4 }, { 5967, 10, -4 }, { 209, 10, -2 }, { 1367, 10, -3 }, { 13772, 10, -4 }, { 8266, 10, -4 }, { 3401, 10, -4 }, { 1748, 10, -4 }, { 17514, 10, -4 }, { 6751, 10, -4 }, { -9303, 10, -4 }, { 8279, 10, -4 }, { -11082, 10, -4 }, { -10849, 10, -4 }, { 1981, 10, -4 }, { -17381, 10, -4 }, { -2604, 10, -4 }, { -18657, 10, -4 }, { -15307, 10, -4 }, { -17584, 10, -4 }, { 11353, 10, -4 }, { -272, 10, -4 }, { 21938, 10, -4 }, { 16562, 10, -4 }, { -12043, 10, -4 }, { 18301, 10, -4 }, { -1648, 10, -3 }, { 7168, 10, -4 }, { -27395, 10, -4 }, { 3284, 10, -3 }, { -2852, 10, -3 }, { -23301, 10, -4 }, { -24402, 10, -4 }, { -10281, 10, -4 } }, z { { -6797, 10, -4 }, { -16959, 10, -4 }, { 12227, 10, -4 }, { 7177, 10, -4 }, { -7053, 10, -4 }, { 11604, 10, -4 }, { 3717, 10, -4 }, { -1969, 10, -4 }, { 6933, 10, -4 }, { -1564, 10, -4 }, { -10647, 10, -4 }, { -3077, 10, -4 }, { 12684, 10, -4 }, { -6516, 10, -4 }, { 3786, 10, -4 }, { -768, 10, -4 }, { -6119, 10, -4 }, { 4185, 10, -4 }, { -7336, 10, -4 }, { 8424, 10, -4 }, { -1586, 10, -4 }, { -345, 10, -4 }, { 22069, 10, -4 }, { 15128, 10, -4 }, { -19345, 10, -4 }, { -7743, 10, -4 }, { 20476, 10, -4 }, { -10687, 10, -4 }, { 7619, 10, -4 }, { -10013, 10, -4 }, { 8339, 10, -4 }, { 16017, 10, -4 }, { 12993, 10, -4 }, { -9539, 10, -4 }, { 8197, 10, -4 }, { 71, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D30700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 449784, 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 { 35522, 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 { "10319926 262 12103840181264107596", "10369192 42 17977368753862999060", "10692045 39 10231767652050753124", "11128504 68 16370724824718762357", "11796584 16 18264767670914449654", "11961588 58 16081374102200699560", "12107183 9 18057615265653654433", "12596602 18 14620783916704613767", "12633257 1 16559029423864632703", "12670546 177 17095524010650860988", "12760667 363 18200873976614463335", "13103583 49 17775017768948135401", "13402501 40 18411419492456332295", "13533116 47 18200591527191834369", "13685833 64 18341612637738508427", "13955234 65 17987228027025346168", "14123256 34 18343306933369812606", "14223995 32 12245752970256428771", "14251764 30 18272371953525390470", "14366163 111 15864067658942255452", "14420673 8 18340491058785406963", "14576447 43 18187365368867435866", "14617045 38 18261395568037812691", "14739800 52 10447662249011215303", "14866123 147 17982171115524966801", "14951699 99 11095579205721992218", "15061688 2 8214134162358341200", "15183329 4 18261106345308897317", "15188451 53 15410310240273310069", "15537594 2 18272651281224090726", "15664445 248 17677049161210817476", "17349148 13 16845291678961965597", "17844677 252 18411982485934277273", "18222031 100 17704067387150866924", "193927 3 17917715664966031328", "19784866 240 18343305829467752265", "20281475 54 18335699399400225992", "20374829 77 18260822670507071499", "20403669 9 18412826871766416463", "20567600 254 10663819654962549067", "20645477 70 18341326781510131385", "20871999 31 17676206862199208673", "21033650 10 16805881771544090045", "21150785 3 13623526901320532019", "21267235 1 18187649150557939619", "21279426 13 18335690617004300453", "21641784 216 15430305911412120813", "21682296 61 18412547618005345847", "21713013 43 18115021901394563380", "221357 26 18409448080986935010", "2215653 11 18409437095209307919", "22950370 63 18408043987700923777", "23016692 55 18411987957278857687", "23227448 37 8574416639437640985", "23522609 53 18194434171529391713", "23559900 14 18339352054896492657", "239999 70 18341612659466610768", "270888 7 8141787388404780950", "2838139 119 7853574578109984866", "2871803 45 18113899347193495130", "2916195 48 9583517620847820343", "3004659 81 18113616751372959306", "3421961 26 18271801350214398456", "3472631 163 11963684321506230914", "351380 3 18342455945824415927", "46194498 28 17241045525849299101", "465052 167 18202284714304454958", "474 4 9439407947088070193", "5104073 3 17703790297203975521", "54039377 194 18271531884589220622", "543368 44 12107786299011679631", "59682541 35 18129928037184828834", "6823239 73 18337102457851949824", "7970288 3 18129381510411374158", "8509985 295 11815897855641766850", "86090 222 17346335772927589206", "8863177 126 18341050838905309859", "960060 61 18040154028238994550", "9709674 26 18116710923285751259" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43151, 10, -2 }, { 1512, 10, -2 }, { 253, 10, -2 }, { 115, 10, -2 }, { 87, 10, -1 }, { 18, 10, -2 }, { -1, 10, -2 }, { 1174, 10, -2 }, { -354, 10, -2 }, { -14, 10, -1 }, { 12, 10, -2 }, { -111, 10, -2 }, { -2, 10, -1 }, { 104, 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 { 936176, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2388, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 77, 28, 56, 54, 67, 19, 14, 81, 60, 38, 50, 82, 75, 80, 12, 74, 24, 68, 37, 22, 62, 57, 10, 73, 52, 16, 53, 32, 30, 85, 70, 39, 42, 51, 41, 78, 35, 36, 17, 83, 63, 34, 66, 59, 49, 71, 58, 20, 65, 69, 8, 72, 31, 25, 11, 23, 21, 15, 26, 18, 29, 79, 3, 44, 27, 40, 76, 64, 84, 7, 47, 61, 48, 13, 5, 6, 55, 4, 2, 46, 33, 9, 43, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 0.05", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.19", "2 -0.19", "20 -0.15", "21 0.18", "22 0.14", "24 0.27", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.68", "30 0.15", "31 0.15", "32 0.4", "33 0.15", "4 0.03", "5 -0.57", "6 0.6", "7 0.01", "8 -0.2", "9 -0.14" } }, { 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 { 3, 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 { "7", "1 3 acceptor", "1 3 donor", "1 4 donor", "3 4 5 7 cation", "5 4 5 7 8 11 rings", "6 10 14 15 16 17 18 rings", "6 9 12 13 19 20 21 rings" } } }, count { heavy-atom 22, 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 2 } } }