PC-Compounds ::= { { id { id cid 7274579 }, 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 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 13, 19, 16, 17, 29, 29, 8, 14, 32, 9, 15, 33, 16, 34, 17, 35, 11, 12, 13, 30, 14, 16, 15, 17, 18, 20, 21, 22, 31, 22, 23, 36, 37, 38, 39, 40, 41, 42, 24, 25, 26, 43, 27, 44, 28, 45, 28, 46, 29 }, order { single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 3315, 10, -4 }, { -33498, 10, -4 }, { -10289, 10, -4 }, { 69867, 10, -4 }, { 76128, 10, -4 }, { -53719, 10, -4 }, { -21795, 10, -4 }, { -51624, 10, -4 }, { -15959, 10, -4 }, { -20434, 10, -4 }, { -33568, 10, -4 }, { -20247, 10, -4 }, { -8512, 10, -4 }, { -43105, 10, -4 }, { -24021, 10, -4 }, { -39148, 10, -4 }, { -14816, 10, -4 }, { -7964, 10, -4 }, { 1231, 10, -3 }, { -43312, 10, -4 }, { -29702, 10, -4 }, { 5873, 10, -4 }, { 26088, 10, -4 }, { 36191, 10, -4 }, { 29501, 10, -4 }, { 49578, 10, -4 }, { 42888, 10, -4 }, { 52926, 10, -4 }, { 67049, 10, -4 }, { -18673, 10, -4 }, { -16027, 10, -4 }, { -62894, 10, -4 }, { -21334, 10, -4 }, { -58428, 10, -4 }, { -13439, 10, -4 }, { -51674, 10, -4 }, { -34126, 10, -4 }, { -44522, 10, -4 }, { -23273, 10, -4 }, { -30692, 10, -4 }, { -39643, 10, -4 }, { 10425, 10, -4 }, { 33908, 10, -4 }, { 21969, 10, -4 }, { 57178, 10, -4 }, { 45188, 10, -4 } }, y { { -2957, 10, -4 }, { -8772, 10, -4 }, { 8005, 10, -4 }, { 14915, 10, -4 }, { -4669, 10, -4 }, { -16317, 10, -4 }, { 35446, 10, -4 }, { -16117, 10, -4 }, { 30077, 10, -4 }, { -248, 10, -4 }, { -6834, 10, -4 }, { 1361, 10, -3 }, { -8741, 10, -4 }, { -10542, 10, -4 }, { 25662, 10, -4 }, { -10543, 10, -4 }, { 16414, 10, -4 }, { -20836, 10, -4 }, { -12026, 10, -4 }, { -8879, 10, -4 }, { 29134, 10, -4 }, { -23193, 10, -4 }, { -8134, 10, -4 }, { -16703, 10, -4 }, { 4253, 10, -4 }, { -12922, 10, -4 }, { 8032, 10, -4 }, { -554, 10, -4 }, { 344, 10, -3 }, { 1114, 10, -4 }, { -27541, 10, -4 }, { -1735, 10, -3 }, { 45295, 10, -4 }, { -19863, 10, -4 }, { 3577, 10, -3 }, { -2472, 10, -4 }, { -4378, 10, -4 }, { -186, 10, -2 }, { 36361, 10, -4 }, { 2038, 10, -3 }, { 33574, 10, -4 }, { -32014, 10, -4 }, { -26404, 10, -4 }, { 11222, 10, -4 }, { -19819, 10, -4 }, { 17727, 10, -4 } }, z { { 3542, 10, -4 }, { -19684, 10, -4 }, { -21284, 10, -4 }, { 8269, 10, -4 }, { -1066, 10, -4 }, { 666, 10, -3 }, { -4721, 10, -4 }, { -6723, 10, -4 }, { -15704, 10, -4 }, { 6032, 10, -4 }, { 437, 10, -3 }, { -31, 10, -4 }, { 15, 10, -2 }, { 13097, 10, -4 }, { 4594, 10, -4 }, { -9025, 10, -4 }, { -13704, 10, -4 }, { -4092, 10, -4 }, { -11, 10, -2 }, { 27872, 10, -4 }, { 17889, 10, -4 }, { -5902, 10, -4 }, { -3, 10, -3 }, { -4502, 10, -4 }, { 5489, 10, -4 }, { -3465, 10, -4 }, { 6525, 10, -4 }, { 2049, 10, -4 }, { 3142, 10, -4 }, { 16795, 10, -4 }, { -6667, 10, -4 }, { 1075, 10, -3 }, { -2537, 10, -4 }, { -13198, 10, -4 }, { -23672, 10, -4 }, { 30858, 10, -4 }, { 31725, 10, -4 }, { 32766, 10, -4 }, { 2302, 10, -3 }, { 24364, 10, -4 }, { 16739, 10, -4 }, { -10179, 10, -4 }, { -8846, 10, -4 }, { 9083, 10, -4 }, { -7037, 10, -4 }, { 10861, 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 "006F005300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 771796, 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 { 74349, 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 { "10369192 42 17060344050094828724", "10670039 82 18261972777683168260", "11101153 10 18335706091481863332", "11315181 36 13479135700844003582", "11497681 19 17703787050209173903", "11578080 2 17914628163511893233", "11595378 159 18187069651388697482", "12166972 35 16732986470162772646", "12236239 1 16702027487195553210", "12390115 104 18271536286413025616", "12403259 415 17917419931040783448", "12596602 18 16588022450889629640", "12616971 3 13686289202260483090", "13073987 5 18411415069515230250", "13140716 1 18121785190295299050", "133893 2 16662933294496974909", "13782708 43 18263370205328388070", "13911987 19 18260543480812327983", "14118638 360 18260824879054224026", "14142880 1 18263362504166605357", "14840074 17 18341900739807649999", "14856354 85 15626224666813298135", "14955137 171 18195813101334517635", "15338160 23 18272379620358700609", "15537594 2 12607408789029607844", "15849732 13 18202001054387038695", "17349148 13 17458073654868700791", "18393751 57 18339929324049410834", "19489759 90 15430029967894733719", "21033648 29 18272638036003717000", "21236236 1 18411981330054837296", "21304303 282 16516793764096804549", "21315764 268 18411411844052904048", "21756936 100 15626226784100267251", "21927370 108 18041858271794849697", "22956985 138 17031367718088155803", "249057 3 11672063056148199626", "25019877 29 17845942930218387798", "2747138 104 18336278932370174418", "283562 15 18409163286580727267", "350125 39 18341894099751312816", "376196 1 15945121191395865981", "392239 28 18339088176004693867", "4325135 7 17918274272496877318", "44802255 64 13326863226952885392", "469060 322 17458631090010176476", "497634 4 17203607107652621831", "5104073 3 18263925445751515186", "5265222 85 12031497848390445112" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54754, 10, -2 }, { 1448, 10, -2 }, { 3, 10, 0 }, { 16, 10, -1 }, { 2635, 10, -2 }, { 251, 10, -2 }, { 2, 10, -1 }, { -145, 10, -2 }, { 395, 10, -2 }, { -309, 10, -2 }, { -37, 10, -2 }, { -256, 10, -2 }, { 34, 10, -2 }, { 79, 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 { 1220586, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2939, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 51, 52, 70, 39, 57, 21, 54, 62, 81, 66, 73, 13, 85, 26, 41, 37, 74, 43, 28, 69, 5, 50, 45, 84, 19, 76, 22, 36, 59, 14, 27, 77, 40, 7, 79, 42, 44, 86, 71, 16, 32, 67, 38, 34, 58, 65, 53, 12, 15, 80, 87, 55, 75, 33, 30, 18, 17, 63, 8, 49, 20, 82, 9, 35, 83, 48, 61, 6, 78, 46, 10, 29, 25, 11, 47, 60, 4, 31, 56, 3, 24, 72, 64, 23, 68, 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 { "39", "1 -0.28", "10 0.46", "11 -0.12", "12 -0.12", "13 -0.04", "14 -0.04", "15 -0.04", "16 0.62", "17 0.62", "18 -0.15", "19 0.09", "2 -0.57", "20 0.14", "21 0.14", "22 -0.15", "23 0.05", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.18", "29 0.98", "3 -0.57", "31 0.15", "32 0.4", "33 0.4", "34 0.37", "35 0.37", "4 -0.9", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.9", "6 -0.52", "7 -0.52", "8 -0.41", "9 -0.41" } }, { 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 { 5, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "1 9 donor", "3 4 5 29 anion", "5 1 13 18 19 22 rings", "5 6 8 11 14 16 rings", "5 7 9 12 15 17 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 29, 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 15 } } }