PC-Compounds ::= { { id { id cid 4993 }, 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 }, element { cl, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16 }, aid2 { 17, 7, 14, 10, 14, 10, 27, 28, 14, 29, 30, 7, 9, 10, 8, 13, 18, 19, 11, 12, 15, 20, 16, 21, 22, 23, 24, 17, 25, 17, 26 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 53314, 10, -4 }, { -27207, 10, -4 }, { -26995, 10, -4 }, { -653, 10, -3 }, { -47234, 10, -4 }, { -6251, 10, -4 }, { -13717, 10, -4 }, { -7093, 10, -4 }, { 8215, 10, -4 }, { -13513, 10, -4 }, { 15116, 10, -4 }, { 1526, 10, -3 }, { -4628, 10, -4 }, { -33115, 10, -4 }, { 29063, 10, -4 }, { 29207, 10, -4 }, { 36108, 10, -4 }, { 2217, 10, -4 }, { -13654, 10, -4 }, { 9788, 10, -4 }, { 10033, 10, -4 }, { -14014, 10, -4 }, { -184, 10, -4 }, { 2134, 10, -4 }, { 34308, 10, -4 }, { 34565, 10, -4 }, { 2471, 10, -4 }, { -12225, 10, -4 }, { -5228, 10, -3 }, { -52127, 10, -4 } }, y { { 1055, 10, -4 }, { -9466, 10, -4 }, { 14132, 10, -4 }, { 25708, 10, -4 }, { 2531, 10, -4 }, { 2127, 10, -4 }, { -9236, 10, -4 }, { -22366, 10, -4 }, { 1877, 10, -4 }, { 13636, 10, -4 }, { -688, 10, -4 }, { 4194, 10, -4 }, { -30276, 10, -4 }, { 2393, 10, -4 }, { -94, 10, -3 }, { 3943, 10, -4 }, { 1376, 10, -4 }, { -2129, 10, -3 }, { -2832, 10, -3 }, { -2439, 10, -4 }, { 6208, 10, -4 }, { -32104, 10, -4 }, { -3999, 10, -3 }, { -25113, 10, -4 }, { -2938, 10, -4 }, { 5763, 10, -4 }, { 27167, 10, -4 }, { 339, 10, -2 }, { -6038, 10, -4 }, { 11196, 10, -4 } }, z { { 311, 10, -4 }, { 2971, 10, -4 }, { -1912, 10, -4 }, { -4429, 10, -4 }, { 612, 10, -4 }, { 446, 10, -4 }, { 2842, 10, -4 }, { 5517, 10, -4 }, { 412, 10, -4 }, { -1892, 10, -4 }, { -11435, 10, -4 }, { 12227, 10, -4 }, { -73, 10, -2 }, { 555, 10, -4 }, { -11466, 10, -4 }, { 12193, 10, -4 }, { 348, 10, -4 }, { 11173, 10, -4 }, { 12004, 10, -4 }, { -20752, 10, -4 }, { 21549, 10, -4 }, { -12648, 10, -4 }, { -49, 10, -2 }, { -14148, 10, -4 }, { -20775, 10, -4 }, { 21475, 10, -4 }, { -35, 10, -4 }, { -6186, 10, -4 }, { 2412, 10, -4 }, { -1154, 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 "0000138100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 591645, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "11132069 177 18409169904982639037", "116883 192 17767961300927280303", "12119455 92 17418091022847397190", "12236239 1 17385443219752031560", "124424 183 17917994984201598818", "12500047 106 18341327864385332190", "13140716 1 18264779938142829033", "13538477 17 17749390420294195194", "13581323 91 18333445435276132888", "14115302 16 18410019861936084964", "14614273 12 18116148875069941573", "14993402 34 18113899368436196933", "15042514 8 18335707207993973203", "15207287 21 17918277549667668230", "15279308 132 18343584048928045186", "15309172 13 18409738348046251443", "15375358 24 17917994997017902882", "15669948 3 18262799687209243006", "15775835 57 18409728443561704930", "16945 1 18113336418698929993", "18175812 5 17988359377250422204", "18186145 218 18059580148128461913", "200 152 15502373434871350824", "20028762 73 18056486277956164335", "20279233 1 17988932184280317046", "20510252 161 18341613659593033056", "20600515 1 18340496646057947876", "20645476 183 17458345268653227899", "20645477 56 18410854391230119792", "20645477 70 16988572252060764598", "21501502 16 18050851014078843763", "23175994 123 17346324799617936736", "23402539 116 18412819200822489541", "23419403 2 16542359891495745829", "23526113 38 17774730753511448918", "23557571 272 18197505240965474896", "23559900 14 18342461444125989526", "2748010 2 18265342715944312231", "350125 39 17760655767625153505", "366044 4 18411699885322414699", "4072396 5 18187912942637139689", "43471831 8 18262235500152578203", "465052 167 17751663154554240603", "474 4 14188706672564840194", "69090 78 18272366490237156582", "7364860 26 17909827639620648479", "77492 1 17385443228305003912", "81228 2 18051958514066735227" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3318, 10, -1 }, { 741, 10, -2 }, { 213, 10, -2 }, { 102, 10, -2 }, { 359, 10, -2 }, { 119, 10, -2 }, { -3, 10, -2 }, { -131, 10, -2 }, { -25, 10, -2 }, { -151, 10, -2 }, { 35, 10, -2 }, { 68, 10, -2 }, { 5, 10, -2 }, { 33, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 704956, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 187, 10, 0 } } } } }, 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 { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.18", "10 0.41", "11 -0.15", "12 -0.15", "14 0.72", "15 -0.15", "16 -0.15", "17 0.18", "2 -0.62", "20 0.15", "21 0.15", "25 0.15", "26 0.15", "27 0.4", "28 0.4", "29 0.4", "3 -0.62", "30 0.4", "4 -0.9", "5 -0.9", "7 0.17", "8 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 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 { "6", "1 13 hydrophobe", "1 4 donor", "1 5 donor", "4 2 3 5 14 cation", "6 2 3 6 7 10 14 rings", "6 9 11 12 15 16 17 rings" } } }, count { heavy-atom 17, 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 17 } } }