PC-Compounds ::= { { id { id cid 40516599 }, 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, 48, 49, 50 }, element { o, n, 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, h, h, h, h, h, h, h }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 21, 26, 7, 8, 11, 27, 9, 10, 12, 12, 16, 14, 16, 16, 20, 43, 9, 28, 29, 10, 30, 31, 32, 33, 34, 35, 36, 37, 38, 13, 14, 15, 17, 18, 39, 19, 40, 19, 41, 42, 21, 22, 23, 24, 44, 25, 45, 25, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, 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, 47, 48, 49, 50 }, conformers { { x { { -48969, 10, -4 }, { 35498, 10, -4 }, { 20258, 10, -4 }, { -126, 10, -3 }, { -4511, 10, -4 }, { -22758, 10, -4 }, { 3634, 10, -3 }, { 33212, 10, -4 }, { 23334, 10, -4 }, { 20215, 10, -4 }, { 47522, 10, -4 }, { 11978, 10, -4 }, { 17687, 10, -4 }, { 8764, 10, -4 }, { 31549, 10, -4 }, { -8802, 10, -4 }, { 14106, 10, -4 }, { 36613, 10, -4 }, { 27879, 10, -4 }, { -30773, 10, -4 }, { -43753, 10, -4 }, { -25626, 10, -4 }, { -51588, 10, -4 }, { -3346, 10, -3 }, { -46441, 10, -4 }, { -47014, 10, -4 }, { 2736, 10, -3 }, { 44951, 10, -4 }, { 37986, 10, -4 }, { 32673, 10, -4 }, { 41842, 10, -4 }, { 15054, 10, -4 }, { 24346, 10, -4 }, { 19118, 10, -4 }, { 11636, 10, -4 }, { 56399, 10, -4 }, { 48253, 10, -4 }, { 46003, 10, -4 }, { 38602, 10, -4 }, { 7485, 10, -4 }, { 47314, 10, -4 }, { 3175, 10, -3 }, { -2796, 10, -3 }, { -15775, 10, -4 }, { -61713, 10, -4 }, { -29496, 10, -4 }, { -5255, 10, -3 }, { -51542, 10, -4 }, { -36345, 10, -4 }, { -51892, 10, -4 } }, y { { -9962, 10, -4 }, { 32127, 10, -4 }, { 8392, 10, -4 }, { -525, 10, -4 }, { -24355, 10, -4 }, { -9618, 10, -4 }, { 21075, 10, -4 }, { 26531, 10, -4 }, { 13157, 10, -4 }, { 18585, 10, -4 }, { 41131, 10, -4 }, { -2828, 10, -4 }, { -15523, 10, -4 }, { -26299, 10, -4 }, { -17674, 10, -4 }, { -11576, 10, -4 }, { -39158, 10, -4 }, { -3063, 10, -3 }, { -41381, 10, -4 }, { 1949, 10, -4 }, { 1577, 10, -4 }, { 1386, 10, -3 }, { 13117, 10, -4 }, { 25403, 10, -4 }, { 25031, 10, -4 }, { -12408, 10, -4 }, { 37964, 10, -4 }, { 14814, 10, -4 }, { 25708, 10, -4 }, { 3496, 10, -3 }, { 20248, 10, -4 }, { 19381, 10, -4 }, { 4739, 10, -4 }, { 13864, 10, -4 }, { 2528, 10, -3 }, { 35255, 10, -4 }, { 45265, 10, -4 }, { 49194, 10, -4 }, { -9457, 10, -4 }, { -47745, 10, -4 }, { -32334, 10, -4 }, { -51526, 10, -4 }, { -18322, 10, -4 }, { 1453, 10, -3 }, { 12901, 10, -4 }, { 34655, 10, -4 }, { 34011, 10, -4 }, { -22055, 10, -4 }, { -12846, 10, -4 }, { -4639, 10, -4 } }, z { { -6462, 10, -4 }, { -3773, 10, -4 }, { -361, 10, -4 }, { 1685, 10, -4 }, { 3188, 10, -4 }, { 371, 10, -3 }, { -13992, 10, -4 }, { 10033, 10, -4 }, { -1391, 10, -3 }, { 10181, 10, -4 }, { -4252, 10, -4 }, { 842, 10, -4 }, { 1099, 10, -4 }, { 2322, 10, -4 }, { 202, 10, -4 }, { 2822, 10, -4 }, { 2616, 10, -4 }, { 521, 10, -4 }, { 1729, 10, -4 }, { 3672, 10, -4 }, { -1419, 10, -4 }, { 8787, 10, -4 }, { -1395, 10, -4 }, { 8811, 10, -4 }, { 372, 10, -3 }, { -20375, 10, -4 }, { -6157, 10, -4 }, { -11392, 10, -4 }, { -23775, 10, -4 }, { 17, 10, -1 }, { 12522, 10, -4 }, { -17533, 10, -4 }, { -20867, 10, -4 }, { 2002, 10, -3 }, { 8776, 10, -4 }, { -1766, 10, -4 }, { -14345, 10, -4 }, { 2971, 10, -4 }, { -699, 10, -4 }, { 3555, 10, -4 }, { -158, 10, -4 }, { 1988, 10, -4 }, { 3133, 10, -4 }, { 13279, 10, -4 }, { -5332, 10, -4 }, { 12891, 10, -4 }, { 3763, 10, -4 }, { -22823, 10, -4 }, { -22781, 10, -4 }, { -26347, 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 "026A3BF700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1118689, 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 { 45703, 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 { "10937287 8 18264777738745169732", "11578080 2 13487377575639338806", "11582403 64 16843016866792656024", "11725454 13 16771247361944184024", "12166972 35 18126002659512218049", "12173636 292 18049729812792363652", "13004483 165 17327456917617645882", "13140716 1 18334294296828815402", "13533116 47 18411139104875681751", "13590594 115 17904490601483949064", "13726171 33 17417544617556743953", "138480 1 18193841444551188048", "13911987 19 18048026669518575485", "13965767 371 17968649527637768636", "14790565 3 18337677528947339552", "15081414 286 18123197792370264394", "15230672 131 9286934272157393368", "15664445 248 18055087467047073374", "16087824 20 17257094762047011681", "167882 2 18408889542471068970", "16988056 13 18118394043227664964", "17492 89 18412259507241060755", "18335252 114 17688301293191078589", "18681886 176 18199459974496814955", "18785283 64 18334296444385829034", "21033648 144 17968089871649378789", "21133410 127 18040435473173541493", "21709351 56 18338511920480200167", "21860390 5 18198348346913633094", "22393880 68 18272658939082233517", "23366157 5 18334292024506038875", "23559900 14 18269543949942486491", "24771293 8 18270668767950548418", "345986 75 16739727305201722050", "4409770 3 17760651768883773314", "474 4 18261112963341778017", "57124632 79 18410853274322462208", "5895379 119 17344079458907667424", "5912855 24 18271249417569795131", "6058803 2 18272083847852046723", "6443956 14 18194685861044379170", "67856867 119 18340762663678871009", "7471813 234 18129087931815181859", "7808743 9 17904769121856040720", "84936 182 18341898506334946176", "9971528 1 18195805159365130314", "9981440 41 18264771145558836416" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50429, 10, -2 }, { 1065, 10, -2 }, { 555, 10, -2 }, { 113, 10, -2 }, { 1134, 10, -2 }, { 37, 10, -2 }, { -44, 10, -2 }, { -585, 10, -2 }, { -212, 10, -2 }, { -875, 10, -2 }, { 21, 10, -2 }, { 36, 10, -2 }, { -36, 10, -2 }, { -201, 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 { 1090413, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2741, 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, 56, 57, 13, 33, 65, 7, 67, 42, 63, 51, 64, 16, 24, 28, 18, 9, 68, 43, 69, 58, 27, 70, 72, 12, 29, 46, 50, 8, 20, 62, 6, 25, 53, 31, 66, 36, 4, 41, 21, 35, 23, 59, 3, 54, 26, 44, 37, 19, 15, 61, 10, 2, 39, 47, 22, 14, 30, 38, 32, 71, 49, 11, 40, 34, 45, 60, 52, 55, 17, 48, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.36", "10 0.37", "11 0.5", "12 0.41", "14 0.31", "15 -0.15", "16 0.72", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.96", "20 0.1", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "27 0.45", "3 -0.84", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.62", "6 -0.6", "7 0.5", "8 0.5", "9 0.37" } }, { 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 { 52, 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 1 acceptor", "1 2 cation", "1 2 donor", "1 6 donor", "4 4 5 6 16 cation", "6 13 14 15 17 18 19 rings", "6 2 3 7 8 9 10 rings", "6 20 21 22 23 24 25 rings", "6 4 5 12 13 14 16 rings" } } }, count { heavy-atom 26, 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 4 } } }