PC-Compounds ::= { { id { id cid 24988800 }, 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, 56 }, element { 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 20, 6, 7, 10, 8, 9, 11, 14, 15, 20, 15, 23, 8, 29, 30, 9, 31, 32, 33, 34, 35, 36, 12, 13, 37, 38, 39, 16, 40, 17, 41, 16, 17, 18, 42, 43, 19, 44, 45, 22, 46, 47, 21, 23, 24, 25, 48, 49, 26, 27, 50, 51, 52, 53, 28, 54, 28, 55, 56 }, order { double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 19319, 10, -4 }, { -39171, 10, -4 }, { -67719, 10, -4 }, { 16977, 10, -4 }, { 36539, 10, -4 }, { -46274, 10, -4 }, { -46593, 10, -4 }, { -60275, 10, -4 }, { -60575, 10, -4 }, { -25206, 10, -4 }, { -81254, 10, -4 }, { -17998, 10, -4 }, { -18495, 10, -4 }, { 2634, 10, -4 }, { 23651, 10, -4 }, { -4077, 10, -4 }, { -4576, 10, -4 }, { 15882, 10, -4 }, { 11663, 10, -4 }, { 24161, 10, -4 }, { 38864, 10, -4 }, { 4365, 10, -4 }, { 4441, 10, -3 }, { 4704, 10, -3 }, { 1004, 10, -4 }, { 58315, 10, -4 }, { 60875, 10, -4 }, { 66515, 10, -4 }, { -40868, 10, -4 }, { -47079, 10, -4 }, { -47332, 10, -4 }, { -4148, 10, -3 }, { -65574, 10, -4 }, { -59455, 10, -4 }, { -59759, 10, -4 }, { -66103, 10, -4 }, { -86926, 10, -4 }, { -81263, 10, -4 }, { -86706, 10, -4 }, { -23031, 10, -4 }, { -23783, 10, -4 }, { 1385, 10, -4 }, { 48, 10, -3 }, { 7311, 10, -4 }, { 22464, 10, -4 }, { 5213, 10, -4 }, { 20563, 10, -4 }, { -4866, 10, -4 }, { 10617, 10, -4 }, { 42842, 10, -4 }, { 10081, 10, -4 }, { -5475, 10, -4 }, { -4224, 10, -4 }, { 62857, 10, -4 }, { 67253, 10, -4 }, { 77291, 10, -4 } }, y { { 23211, 10, -4 }, { 5143, 10, -4 }, { 4618, 10, -4 }, { 1635, 10, -4 }, { -10342, 10, -4 }, { 10477, 10, -4 }, { -4666, 10, -4 }, { 1524, 10, -3 }, { 594, 10, -4 }, { 4274, 10, -4 }, { 911, 10, -3 }, { 5394, 10, -4 }, { 2282, 10, -4 }, { 2532, 10, -4 }, { -9567, 10, -4 }, { 4523, 10, -4 }, { 1411, 10, -4 }, { -22026, 10, -4 }, { -29578, 10, -4 }, { 12819, 10, -4 }, { 11896, 10, -4 }, { -42653, 10, -4 }, { 442, 10, -4 }, { 22423, 10, -4 }, { -50357, 10, -4 }, { -386, 10, -4 }, { 2147, 10, -3 }, { 10077, 10, -4 }, { 19017, 10, -4 }, { 2741, 10, -4 }, { -14076, 10, -4 }, { -6925, 10, -4 }, { 18242, 10, -4 }, { 24147, 10, -4 }, { 9028, 10, -4 }, { -7372, 10, -4 }, { 106, 10, -3 }, { 17799, 10, -4 }, { 11771, 10, -4 }, { 7065, 10, -4 }, { 1305, 10, -4 }, { 5335, 10, -4 }, { 22, 10, -3 }, { -19932, 10, -4 }, { -28463, 10, -4 }, { -2339, 10, -3 }, { -31791, 10, -4 }, { -40494, 10, -4 }, { -4893, 10, -3 }, { 31411, 10, -4 }, { -52947, 10, -4 }, { -44463, 10, -4 }, { -59644, 10, -4 }, { -9241, 10, -4 }, { 29614, 10, -4 }, { 9326, 10, -4 } }, z { { -7989, 10, -4 }, { 457, 10, -4 }, { 1296, 10, -4 }, { 1172, 10, -4 }, { 7491, 10, -4 }, { 12121, 10, -4 }, { -7561, 10, -4 }, { 817, 10, -3 }, { -10882, 10, -4 }, { 635, 10, -4 }, { -1945, 10, -4 }, { -11254, 10, -4 }, { 127, 10, -2 }, { 988, 10, -4 }, { 6184, 10, -4 }, { -11077, 10, -4 }, { 12877, 10, -4 }, { 9924, 10, -4 }, { -2563, 10, -4 }, { -3564, 10, -4 }, { -2376, 10, -4 }, { 612, 10, -4 }, { 3334, 10, -4 }, { -6657, 10, -4 }, { -12063, 10, -4 }, { 4719, 10, -4 }, { -5222, 10, -4 }, { 472, 10, -4 }, { 1639, 10, -3 }, { 19866, 10, -4 }, { -1957, 10, -4 }, { -16989, 10, -4 }, { 17292, 10, -4 }, { 1792, 10, -4 }, { -17872, 10, -4 }, { -16009, 10, -4 }, { -675, 10, -3 }, { -8626, 10, -4 }, { 718, 10, -3 }, { -20741, 10, -4 }, { 22138, 10, -4 }, { -20439, 10, -4 }, { 22426, 10, -4 }, { 16294, 10, -4 }, { 15912, 10, -4 }, { -8884, 10, -4 }, { -8601, 10, -4 }, { 6115, 10, -4 }, { 7067, 10, -4 }, { -11087, 10, -4 }, { -17607, 10, -4 }, { -18629, 10, -4 }, { -9575, 10, -4 }, { 9103, 10, -4 }, { -8529, 10, -4 }, { 1592, 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 "017D4C8000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1035526, 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 { 40628, 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 { "10 15 16588022455111425996", "10411042 1 17829039919797110402", "10595046 47 18411981330825107209", "10906281 52 17895774927344988381", "11135926 11 18410847755658830047", "11421498 54 18059574624853267473", "11719270 70 18411696565070101970", "12107183 9 17335348134857056953", "12236239 1 18131632279326886736", "12788726 201 17203050669528803763", "13150687 139 18411990161246388342", "13383668 254 17845106219265492321", "1361 2 18409729538752231810", "13631057 29 18200307862072401103", "13692114 37 18057871623414074334", "13835254 42 17404857545714597254", "13968360 50 18411134710344117787", "14790565 3 18410856589952772940", "14840074 17 18114178657153170207", "15183329 4 18060422421823862769", "16728300 4 17171491335879871946", "16993438 75 18191026909923739883", "17138139 8 17772162436151931615", "17980427 23 17096375101502365383", "18365409 1 18269835496581239439", "18681886 176 18337946908541459288", "19319366 153 18272926094448334991", "21033650 10 17129617646585288368", "21049683 118 18195785557471645178", "21054139 6 18271799164229123031", "21344244 181 18060149717297238078", "21792961 116 13398642658399270956", "22224240 67 18410007749563872712", "23516275 137 17202507553445277143", "23559900 14 18187925140096990153", "23569917 315 18342179960127984030", "23576562 1 17971486345305311540", "27425 322 18271528705990992716", "335352 9 18334861620029050020", "38695281 34 18410576188596677298", "4017518 198 18272662255694188142", "4073 2 17603874441788475401", "4093350 32 18262520291471353753", "4340502 62 18411984658791726351", "5486654 2 18341614841109420216", "5758199 1 18412544327295162008", "59755656 215 17894911797758279888", "59755656 520 18341608260892631614", "8272917 22 18339365154140180083", "9658208 31 18129933615651111194" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55043, 10, -2 }, { 1723, 10, -2 }, { 367, 10, -2 }, { 115, 10, -2 }, { 1771, 10, -2 }, { 743, 10, -2 }, { 4, 10, -2 }, { -1305, 10, -2 }, { -54, 10, -2 }, { -278, 10, -2 }, { -115, 10, -2 }, { 59, 10, -2 }, { 1, 10, -1 }, { -142, 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 { 1180087, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3049, 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, 4, 11, 9, 13, 8, 10, 7, 5, 3, 2, 12, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.57", "10 0.1", "11 0.27", "12 -0.15", "13 -0.15", "14 0.12", "15 0.45", "16 -0.15", "17 -0.15", "18 0.06", "2 -0.84", "20 0.54", "21 0.09", "23 0.18", "24 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.81", "4 -0.24", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.63", "50 0.15", "54 0.15", "55 0.15", "56 0.15", "6 0.37", "7 0.37", "8 0.27", "9 0.27" } }, { 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 { 62, 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 1 acceptor", "1 2 cation", "1 25 hydrophobe", "1 3 cation", "6 10 12 13 14 16 17 rings", "6 2 3 6 7 8 9 rings", "6 21 23 24 26 27 28 rings", "6 4 5 15 20 21 23 rings" } } }, count { heavy-atom 28, 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 } } }