PC-Compounds ::= { { id { id cid 4893324 }, 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, 51, 52, 53, 54, 55 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 25, 25, 25, 26, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 20, 30, 21, 31, 24, 32, 5, 11, 15, 12, 11, 16, 16, 42, 43, 28, 10, 11, 12, 13, 14, 17, 18, 19, 16, 28, 22, 23, 33, 34, 35, 21, 36, 20, 37, 24, 24, 26, 38, 27, 39, 26, 27, 29, 40, 41, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, triple, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, 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, 51, 52, 53, 54, 55 }, conformers { { x { { -44717, 10, -4 }, { -44705, 10, -4 }, { -57819, 10, -4 }, { 26563, 10, -4 }, { 1992, 10, -3 }, { 22265, 10, -4 }, { 14936, 10, -4 }, { -20262, 10, -4 }, { 5441, 10, -4 }, { -5081, 10, -4 }, { 18403, 10, -4 }, { 7076, 10, -4 }, { -18694, 10, -4 }, { -169, 10, -3 }, { 40505, 10, -4 }, { 11752, 10, -4 }, { -3355, 10, -4 }, { -25269, 10, -4 }, { -25276, 10, -4 }, { -38412, 10, -4 }, { -38405, 10, -4 }, { 47275, 10, -4 }, { 47453, 10, -4 }, { -44977, 10, -4 }, { 68286, 10, -4 }, { 61224, 10, -4 }, { 61401, 10, -4 }, { -11981, 10, -4 }, { 83199, 10, -4 }, { -43441, 10, -4 }, { -43434, 10, -4 }, { -6818, 10, -3 }, { -9672, 10, -4 }, { 995, 10, -4 }, { -967, 10, -3 }, { -20229, 10, -4 }, { -2024, 10, -3 }, { 42313, 10, -4 }, { 42371, 10, -4 }, { 66482, 10, -4 }, { 66795, 10, -4 }, { 11996, 10, -4 }, { 1198, 10, -3 }, { 86988, 10, -4 }, { 87196, 10, -4 }, { 87071, 10, -4 }, { -47626, 10, -4 }, { -32938, 10, -4 }, { -49022, 10, -4 }, { -47628, 10, -4 }, { -49008, 10, -4 }, { -32931, 10, -4 }, { -67578, 10, -4 }, { -77801, 10, -4 }, { -67583, 10, -4 } }, y { { -7217, 10, -4 }, { -4814, 10, -4 }, { -10687, 10, -4 }, { -7112, 10, -4 }, { -18798, 10, -4 }, { 16662, 10, -4 }, { 39044, 10, -4 }, { 3968, 10, -3 }, { -1108, 10, -4 }, { 8123, 10, -4 }, { 38, 10, -2 }, { -15086, 10, -4 }, { 3265, 10, -4 }, { 21637, 10, -4 }, { -6994, 10, -4 }, { 25202, 10, -4 }, { -2549, 10, -3 }, { 1523, 10, -4 }, { 312, 10, -4 }, { -4373, 10, -4 }, { -3165, 10, -4 }, { 3814, 10, -4 }, { -17692, 10, -4 }, { -6113, 10, -4 }, { -6769, 10, -4 }, { 3928, 10, -4 }, { -1758, 10, -3 }, { 31635, 10, -4 }, { -6651, 10, -4 }, { -20518, 10, -4 }, { -1755, 10, -3 }, { -906, 10, -4 }, { -25142, 10, -4 }, { -35535, 10, -4 }, { -24254, 10, -4 }, { 3799, 10, -4 }, { 1638, 10, -4 }, { 12098, 10, -4 }, { -26203, 10, -4 }, { 12337, 10, -4 }, { -25969, 10, -4 }, { 44346, 10, -4 }, { 43506, 10, -4 }, { -11339, 10, -4 }, { -12064, 10, -4 }, { 3579, 10, -4 }, { -27715, 10, -4 }, { -22875, 10, -4 }, { -21213, 10, -4 }, { -25419, 10, -4 }, { -17298, 10, -4 }, { -19703, 10, -4 }, { 5783, 10, -4 }, { -6095, 10, -4 }, { 488, 10, -3 } }, z { { -23608, 10, -4 }, { 24222, 10, -4 }, { 544, 10, -4 }, { 348, 10, -4 }, { 927, 10, -4 }, { -849, 10, -4 }, { -1973, 10, -4 }, { -1992, 10, -4 }, { 43, 10, -4 }, { -411, 10, -4 }, { -206, 10, -4 }, { 745, 10, -4 }, { -164, 10, -4 }, { -1091, 10, -4 }, { 349, 10, -4 }, { -1277, 10, -4 }, { 1266, 10, -4 }, { 1202, 10, -3 }, { -1211, 10, -3 }, { -11871, 10, -4 }, { 12257, 10, -4 }, { 5854, 10, -4 }, { -5152, 10, -4 }, { 312, 10, -4 }, { 358, 10, -4 }, { 5857, 10, -4 }, { -5147, 10, -4 }, { -1591, 10, -4 }, { 365, 10, -4 }, { -28594, 10, -4 }, { 30515, 10, -4 }, { 54, 10, -4 }, { -7661, 10, -4 }, { 1767, 10, -4 }, { 10115, 10, -4 }, { 21391, 10, -4 }, { -21664, 10, -4 }, { 10788, 10, -4 }, { -9607, 10, -4 }, { 10305, 10, -4 }, { -9466, 10, -4 }, { 6183, 10, -4 }, { -10612, 10, -4 }, { 9501, 10, -4 }, { -8278, 10, -4 }, { -197, 10, -4 }, { -21487, 10, -4 }, { -30584, 10, -4 }, { -3797, 10, -3 }, { 24168, 10, -4 }, { 39918, 10, -4 }, { 32724, 10, -4 }, { 8697, 10, -4 }, { 318, 10, -4 }, { -9218, 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 "004AAA8C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1447884, 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 { 55943, 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 { "1100329 8 18337109093750728762", "11796584 16 16950002547255990178", "12236239 1 17846779624597236715", "12422481 6 17703519783220953254", "13009979 54 17703225243317789679", "13140716 1 18192435384075093202", "13673619 4 17168441462259192697", "13782708 43 17387145349983732003", "13862211 1 18409728452753097410", "13911987 19 18114478836744408614", "14040221 97 17244437614328168076", "14068700 675 18201994443261563385", "14840074 17 18272933821088777614", "14849402 71 17273974812991734784", "14955137 171 18336557087626828096", "15131766 46 14546449324880950922", "15183329 4 14201396080078105402", "15324884 4 17460865444357802101", "15927050 60 17836087054559034484", "16087824 20 18194118509515397109", "1813 80 18272104772210176244", "20721686 56 18335701697429392384", "21033650 10 15647047158275901037", "21236236 1 18339080376618682824", "21267235 1 18410577287986576540", "21792961 116 17822005372807993018", "22311459 1 18410011035979082906", "23522609 53 17773901825124385224", "23559900 14 17168145688893351809", "23569914 152 17042297469132200438", "23569943 247 17843134606139742958", "24771293 8 18128801114632930512", "2747138 104 18408893949328918258", "283562 15 18337391517962535416", "3178227 256 18335433382353744227", "335352 9 18409729586118022711", "34797466 226 16298395643183602366", "3633792 109 17346037741695151605", "497634 4 17346874546340502503", "5028188 123 17489593390016637124", "5104073 3 18194680376956328626", "5171179 24 18129644387873926512", "5265222 85 16226341407356244098", "57527295 17 17969477370242067551", "5969126 39 18411693258093107124", "6691757 9 16487260976622983839", "9663363 56 18408879633543634544" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61603, 10, -2 }, { 166, 10, -1 }, { 315, 10, -2 }, { 169, 10, -2 }, { 1853, 10, -2 }, { 361, 10, -2 }, { 23, 10, -2 }, { -895, 10, -2 }, { 52, 10, -2 }, { -3, 10, -1 }, { -47, 10, -2 }, { -422, 10, -2 }, { -13, 10, -1 }, { 23, 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 { 1362356, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3334, 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 "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 -0.36", "11 0.11", "12 0.11", "14 0.07", "15 -0.02", "16 0.41", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.14", "26 -0.15", "27 -0.15", "28 0.48", "29 0.14", "3 -0.36", "30 0.28", "31 0.28", "32 0.28", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.59", "40 0.15", "41 0.15", "42 0.4", "43 0.4", "5 -0.71", "6 -0.57", "7 -0.9", "8 -0.56" } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 7 donor", "1 8 acceptor", "3 6 7 16 cation", "5 4 5 9 11 12 rings", "6 13 18 19 20 21 24 rings", "6 15 22 23 25 26 27 rings", "6 6 9 10 11 14 16 rings" } } }, count { heavy-atom 32, 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 } } }