PC-Compounds ::= { { id { id cid 3728472 }, 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 }, element { o, o, o, o, o, o, o, 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 }, charge { { aid 6, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 23, 25, 25, 26, 26, 27 }, aid2 { 13, 14, 21, 36, 22, 37, 23, 38, 24, 8, 8, 17, 10, 11, 12, 13, 15, 14, 16, 17, 20, 18, 19, 21, 28, 23, 29, 25, 22, 30, 24, 31, 26, 32, 22, 24, 27, 33, 27, 34, 35 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, double, double, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -3517, 10, -4 }, { -48792, 10, -4 }, { -50673, 10, -4 }, { 48497, 10, -4 }, { 43157, 10, -4 }, { 3819, 10, -4 }, { 999, 10, -4 }, { 2718, 10, -4 }, { 271, 10, -4 }, { -13222, 10, -4 }, { 1105, 10, -3 }, { 2296, 10, -4 }, { -1441, 10, -3 }, { 9224, 10, -4 }, { -25014, 10, -4 }, { 24855, 10, -4 }, { 344, 10, -3 }, { -26935, 10, -4 }, { 1972, 10, -3 }, { 3037, 10, -4 }, { -37558, 10, -4 }, { -38519, 10, -4 }, { 35522, 10, -4 }, { 3363, 10, -3 }, { 5351, 10, -4 }, { 4948, 10, -4 }, { 6104, 10, -4 }, { -24558, 10, -4 }, { 26726, 10, -4 }, { -27553, 10, -4 }, { 18398, 10, -4 }, { 2147, 10, -4 }, { 6303, 10, -4 }, { 5533, 10, -4 }, { 7591, 10, -4 }, { -46215, 10, -4 }, { -49364, 10, -4 }, { 54388, 10, -4 } }, y { { 264, 10, -2 }, { -4755, 10, -4 }, { 22716, 10, -4 }, { 5053, 10, -4 }, { 31885, 10, -4 }, { -28579, 10, -4 }, { -8023, 10, -4 }, { -2025, 10, -3 }, { -1734, 10, -4 }, { 4403, 10, -4 }, { 6523, 10, -4 }, { -16137, 10, -4 }, { 18173, 10, -4 }, { 20983, 10, -4 }, { -3182, 10, -4 }, { 1528, 10, -4 }, { -24844, 10, -4 }, { 24316, 10, -4 }, { 29262, 10, -4 }, { -20873, 10, -4 }, { 2907, 10, -4 }, { 16659, 10, -4 }, { 9617, 10, -4 }, { 24214, 10, -4 }, { -38469, 10, -4 }, { -34498, 10, -4 }, { -43296, 10, -4 }, { -13952, 10, -4 }, { -906, 10, -3 }, { 35075, 10, -4 }, { 39932, 10, -4 }, { -14159, 10, -4 }, { -45659, 10, -4 }, { -38257, 10, -4 }, { -53903, 10, -4 }, { -14045, 10, -4 }, { 32271, 10, -4 }, { 12734, 10, -4 } }, z { { -538, 10, -4 }, { 3076, 10, -4 }, { -646, 10, -4 }, { 299, 10, -3 }, { -692, 10, -4 }, { -28259, 10, -4 }, { -21091, 10, -4 }, { -18964, 10, -4 }, { 3297, 10, -4 }, { 2296, 10, -4 }, { 232, 10, -3 }, { 5267, 10, -4 }, { 429, 10, -4 }, { 349, 10, -4 }, { 3164, 10, -4 }, { 317, 10, -3 }, { -5507, 10, -4 }, { -559, 10, -4 }, { -637, 10, -4 }, { 18321, 10, -4 }, { 2182, 10, -4 }, { 321, 10, -4 }, { 2212, 10, -4 }, { 218, 10, -4 }, { -3204, 10, -4 }, { 20624, 10, -4 }, { 9862, 10, -4 }, { 4613, 10, -4 }, { 4617, 10, -4 }, { -2013, 10, -4 }, { -2092, 10, -4 }, { 26826, 10, -4 }, { -113, 10, -2 }, { 30797, 10, -4 }, { 11662, 10, -4 }, { 4358, 10, -4 }, { -1913, 10, -4 }, { 2027, 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 "0038E45800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 994821, 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 { 61039, 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 17400074180712877747", "11421498 54 17560536040324094611", "11488393 25 18058469641585615479", "12035759 4 18055884767268362407", "12293681 4 17688866862198675015", "12553582 1 17258788018917247811", "12592029 89 18410012096092005689", "12788726 201 17906719655198294298", "13140716 1 18409728452199690553", "133893 2 18053397499840879257", "138480 1 17904197027425772097", "14790565 3 18408608092827176097", "14955137 171 18122892154319049162", "15042514 8 17831586739858504281", "15664445 248 17694228764206642783", "15906896 17 18052536857166783310", "15927050 60 18336827597795365826", "16087824 20 17832147491786520619", "19591789 44 18408884070165814768", "20028762 73 18270399533145418767", "20101258 96 17258223393642212216", "20197701 30 18341324565386309808", "20567600 347 18410019835855265743", "20602899 9 16414373314912501540", "20905425 154 17690560789105291590", "21133665 82 18340776949647608572", "21421861 104 18120379752832308945", "21524375 3 18341612650233124097", "229495 10 16517619591270119858", "23366157 5 17972326109536400529", "23419403 2 17264750970643009038", "23559900 14 18121492454283142241", "298252 57 18059854003954560634", "3091708 16 9190156301823365209", "3383291 50 18410293593483179706", "3411729 13 18268433438877487601", "59755656 215 18263643953236790909", "6138700 20 18266745667433732038", "6438718 38 17841433940480269774", "6669772 16 18341618118380567982", "7364860 26 18194118512785678697", "81228 2 17548672519733760425", "9841814 1 17905895769144286481" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50958, 10, -2 }, { 662, 10, -2 }, { 531, 10, -2 }, { 145, 10, -2 }, { 415, 10, -2 }, { 384, 10, -2 }, { -82, 10, -2 }, { -723, 10, -2 }, { 67, 10, -2 }, { -297, 10, -2 }, { 48, 10, -2 }, { -35, 10, -2 }, { 198, 10, -2 }, { -1, 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 { 1156202, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2634, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.16", "10 0.03", "12 0.03", "13 0.08", "14 0.08", "15 -0.15", "16 -0.15", "17 0.13", "18 -0.15", "19 -0.14", "2 -0.53", "20 -0.15", "21 0.08", "22 0.08", "23 0.09", "24 0.54", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.45", "37 0.45", "38 0.45", "4 -0.53", "5 -0.57", "6 -0.52", "7 -0.52", "8 0.91", "9 -0.06" } }, { 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 { 2, 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 { "12", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "6 1 9 10 11 13 14 rings", "6 10 13 15 18 21 22 rings", "6 11 14 16 19 23 24 rings", "6 12 17 20 25 26 27 rings" } } }, count { heavy-atom 27, 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 28 } } }