PC-Compounds ::= { { id { id cid 827322 }, 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 { s, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 9, 10, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 6, 10, 6, 9, 13, 8, 12, 5, 9, 13, 7, 8, 11, 15, 12, 11, 14, 23, 24, 25, 16, 17, 26, 27, 18, 19, 28, 29, 30, 31, 32, 33, 20, 34, 21, 35, 22, 36, 22, 37, 38 }, order { single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 19346, 10, -4 }, { 2137, 10, -3 }, { -4942, 10, -4 }, { 28711, 10, -4 }, { 37745, 10, -4 }, { 13007, 10, -4 }, { -425, 10, -4 }, { -8868, 10, -4 }, { 19149, 10, -4 }, { 4581, 10, -4 }, { -5088, 10, -4 }, { 8357, 10, -4 }, { 33442, 10, -4 }, { 3456, 10, -4 }, { -23003, 10, -4 }, { 4045, 10, -3 }, { 6878, 10, -4 }, { -26334, 10, -4 }, { -32768, 10, -4 }, { -39595, 10, -4 }, { -46029, 10, -4 }, { -49441, 10, -4 }, { -15146, 10, -4 }, { 891, 10, -3 }, { 9929, 10, -4 }, { 9905, 10, -4 }, { -6798, 10, -4 }, { 44882, 10, -4 }, { 48799, 10, -4 }, { 34015, 10, -4 }, { 284, 10, -4 }, { 5718, 10, -4 }, { 17208, 10, -4 }, { -18929, 10, -4 }, { -30369, 10, -4 }, { -42238, 10, -4 }, { -53702, 10, -4 }, { -59762, 10, -4 } }, y { { 19619, 10, -4 }, { -6795, 10, -4 }, { -18883, 10, -4 }, { -27398, 10, -4 }, { -20738, 10, -4 }, { 4273, 10, -4 }, { 4268, 10, -4 }, { -7635, 10, -4 }, { -1893, 10, -3 }, { 27138, 10, -4 }, { 17902, 10, -4 }, { -20899, 10, -4 }, { -8411, 10, -4 }, { 41869, 10, -4 }, { -6759, 10, -4 }, { 1651, 10, -4 }, { 48603, 10, -4 }, { 161, 10, -3 }, { -14314, 10, -4 }, { 2434, 10, -4 }, { -1349, 10, -3 }, { -5116, 10, -4 }, { 20835, 10, -4 }, { -31167, 10, -4 }, { -14405, 10, -4 }, { 46006, 10, -4 }, { 4463, 10, -3 }, { 9558, 10, -4 }, { -3141, 10, -4 }, { 5835, 10, -4 }, { 45074, 10, -4 }, { 59453, 10, -4 }, { 46493, 10, -4 }, { 7227, 10, -4 }, { -20839, 10, -4 }, { 8856, 10, -4 }, { -19356, 10, -4 }, { -4494, 10, -4 } }, z { { -3595, 10, -4 }, { -974, 10, -4 }, { 9662, 10, -4 }, { 2016, 10, -4 }, { -5893, 10, -4 }, { -182, 10, -4 }, { 3115, 10, -4 }, { 4781, 10, -4 }, { 5189, 10, -4 }, { 489, 10, -4 }, { 3812, 10, -4 }, { 15153, 10, -4 }, { -7311, 10, -4 }, { -8, 10, -3 }, { 249, 10, -4 }, { -15557, 10, -4 }, { 13241, 10, -4 }, { -10344, 10, -4 }, { 6647, 10, -4 }, { -14593, 10, -4 }, { 2397, 10, -4 }, { -8223, 10, -4 }, { 6572, 10, -4 }, { 18949, 10, -4 }, { 23854, 10, -4 }, { -7931, 10, -4 }, { -2844, 10, -4 }, { -9442, 10, -4 }, { -20814, 10, -4 }, { -23349, 10, -4 }, { 21243, 10, -4 }, { 12392, 10, -4 }, { 16202, 10, -4 }, { -15954, 10, -4 }, { 14997, 10, -4 }, { -22945, 10, -4 }, { 7366, 10, -4 }, { -11548, 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 "000C9FBA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 639392, 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 { 43178, 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 { "10165383 225 17181973323123476689", "104564 63 18051689949792864465", "10906281 52 18264781015953357944", "11578080 2 17559373800008396832", "116883 192 17981325590597708815", "12035759 4 17900819349195859188", "12293681 160 18261970612766345128", "12553582 1 18338528442876385914", "12623949 98 17834426740435845235", "12707595 3 18410004442792813975", "12730499 353 18048038764241276803", "12788726 201 17906725908791911993", "13134695 92 18413100671588778389", "13140716 1 18267298738091941433", "13540713 5 17683536039797556778", "13911987 19 18118147950728927020", "13955234 65 18196935698189574033", "14178342 30 17759228610412502602", "14790565 3 17618506476222976597", "14866123 147 17474385777677024299", "15210252 30 17749392542061170900", "15230672 131 17543349814975144308", "16945 1 18339081600235605554", "1813 80 17988936547661037599", "18785283 64 17974292319868675553", "20645477 70 18339634646590872823", "20671657 53 18342460326669627383", "21029758 11 18409733958579060194", "221357 26 18335414656733767767", "221490 88 18262805202005754219", "22620623 9 17697614194820733654", "23419403 2 16957825474193952474", "23557571 272 18051107238932441002", "23558518 356 17902525791796490834", "23559900 14 18268146646235145576", "238 59 17976790380411869295", "25147074 1 17609785193389055714", "2748010 2 17469617659476778944", "283562 15 18264773147520251418", "3091708 16 9067958842881334904", "3298306 158 17906180903454908020", "3323516 105 18261111919680841607", "532947 4 18053950829574244928", "6438718 38 17699560351876869709", "6443956 14 18410856602853804308", "7164475 11 18122627154615196454", "7364860 26 18339077228096197633", "81228 2 18049996693127532112", "84936 182 17984424315540403049", "9709674 26 18190739937303889635", "9862522 239 16827838297433680320" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43668, 10, -2 }, { 744, 10, -2 }, { 447, 10, -2 }, { 123, 10, -2 }, { 709, 10, -2 }, { 627, 10, -2 }, { 9, 10, -2 }, { -429, 10, -2 }, { 333, 10, -2 }, { -412, 10, -2 }, { -193, 10, -2 }, { -3, 10, -2 }, { 2, 10, -2 }, { 74, 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 { 953967, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2387, 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 { 2, 4, 1, 3, 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 { "27", "1 -0.08", "10 -0.14", "11 -0.15", "12 0.43", "13 0.01", "14 0.18", "15 0.09", "16 0.18", "18 -0.15", "19 -0.15", "2 0.38", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.15", "3 -0.7", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.34", "5 -0.34", "6 -0.04", "7 -0.09", "8 0.45", "9 0.01" } }, { 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 { 22, 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 { "8", "1 17 hydrophobe", "1 3 acceptor", "3 2 4 9 cation", "3 2 5 13 cation", "5 1 6 7 10 11 rings", "5 2 4 5 9 13 rings", "6 15 18 19 20 21 22 rings", "7 2 3 6 7 8 9 12 rings" } } }, count { heavy-atom 22, 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 1 } } }