PC-Compounds ::= { { id { id cid 12583789 }, 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 }, element { br, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 14, 12, 5, 7, 10, 11, 20, 6, 9, 8, 11, 8, 12, 25, 13, 26, 14, 27, 16, 15, 14, 28, 17, 18, 19, 29, 21, 30, 22, 31, 23, 32, 23, 33, 24, 34, 24, 35, 36, 37 }, order { single, double, single, single, single, single, double, double, single, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 10515, 10, -4 }, { 23609, 10, -4 }, { 1524, 10, -4 }, { -38887, 10, -4 }, { -11905, 10, -4 }, { -15621, 10, -4 }, { 6165, 10, -4 }, { -4214, 10, -4 }, { -18662, 10, -4 }, { 8507, 10, -4 }, { -28838, 10, -4 }, { 19571, 10, -4 }, { -11978, 10, -4 }, { 2119, 10, -4 }, { 30127, 10, -4 }, { -30694, 10, -4 }, { 26645, 10, -4 }, { 42829, 10, -4 }, { -4371, 10, -3 }, { -514, 10, -2 }, { 36476, 10, -4 }, { 52658, 10, -4 }, { -54317, 10, -4 }, { 49481, 10, -4 }, { -3539, 10, -4 }, { -29067, 10, -4 }, { 18963, 10, -4 }, { -17114, 10, -4 }, { -22445, 10, -4 }, { 16663, 10, -4 }, { 45597, 10, -4 }, { -45586, 10, -4 }, { -59314, 10, -4 }, { 34008, 10, -4 }, { 62788, 10, -4 }, { -64543, 10, -4 }, { 57136, 10, -4 } }, y { { 49963, 10, -4 }, { -2278, 10, -4 }, { 10698, 10, -4 }, { 66, 10, -4 }, { 9268, 10, -4 }, { -3739, 10, -4 }, { -1384, 10, -4 }, { -10447, 10, -4 }, { 20717, 10, -4 }, { 22692, 10, -4 }, { -8885, 10, -4 }, { -3882, 10, -4 }, { 32327, 10, -4 }, { 33506, 10, -4 }, { -8596, 10, -4 }, { -22243, 10, -4 }, { -10659, 10, -4 }, { -10653, 10, -4 }, { -26703, 10, -4 }, { -4633, 10, -4 }, { -15051, 10, -4 }, { -15045, 10, -4 }, { -17792, 10, -4 }, { -17245, 10, -4 }, { -2078, 10, -3 }, { 20279, 10, -4 }, { 22819, 10, -4 }, { 41027, 10, -4 }, { -29218, 10, -4 }, { -9062, 10, -4 }, { -9027, 10, -4 }, { -37096, 10, -4 }, { 2713, 10, -4 }, { -16763, 10, -4 }, { -16754, 10, -4 }, { -21044, 10, -4 }, { -20664, 10, -4 } }, z { { 5134, 10, -4 }, { -24246, 10, -4 }, { -3455, 10, -4 }, { -1862, 10, -4 }, { -151, 10, -4 }, { -2798, 10, -4 }, { -8147, 10, -4 }, { -7841, 10, -4 }, { 4946, 10, -4 }, { -1999, 10, -4 }, { -602, 10, -4 }, { -12547, 10, -4 }, { 6377, 10, -4 }, { 2817, 10, -4 }, { -3026, 10, -4 }, { 2573, 10, -4 }, { 10101, 10, -4 }, { -7839, 10, -4 }, { 4586, 10, -4 }, { 168, 10, -4 }, { 18968, 10, -4 }, { 1029, 10, -4 }, { 3379, 10, -4 }, { 14433, 10, -4 }, { -10986, 10, -4 }, { 7929, 10, -4 }, { -4857, 10, -4 }, { 10352, 10, -4 }, { 36, 10, -2 }, { 1402, 10, -3 }, { -18205, 10, -4 }, { 7109, 10, -4 }, { -886, 10, -4 }, { 29407, 10, -4 }, { -2496, 10, -4 }, { 491, 10, -3 }, { 21337, 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 "00C0036D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 742103, 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 { 40697, 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 { "10074138 170 17978773632668271608", "10319926 262 17983283838915516658", "10411042 1 18412549811889056815", "11265709 11 18410013230110967019", "11578080 2 17822552980727121636", "11796584 16 17967816050584646063", "11963148 33 17260461999760249063", "12236239 1 17967536736034150486", "12516196 113 18410853282712098874", "12549972 3 17751652172190463441", "12553582 1 18268170728538799703", "12633257 1 18340502122884600355", "12788726 201 18262529091173657818", "12824470 246 17968091993394949002", "13009979 54 18189058607962639206", "13052359 8 18120088377998379885", "13140716 1 18342461404590997953", "133893 2 17766808965137476093", "14178342 30 18121499051432569286", "14787075 74 18116154557590904460", "14790565 3 17331118802492605817", "15042514 8 18267588996266040564", "15420108 30 17342372222308142532", "15475509 35 17751088109830683971", "15927050 60 17620195768432333734", "17492 89 18051412074532517691", "1813 80 18273501186289535055", "18222031 100 18272930552861466335", "19315092 285 17096900552935147832", "200 152 17458065936939083142", "20369508 70 18336547234887786271", "20567600 70 18335700610718088650", "20600515 1 18273220772396638761", "20642791 105 18115302246958756325", "20832881 197 18260547844693948019", "21033648 29 17203607047670961531", "21133665 82 17549270676379431812", "21250096 35 18334292076130340987", "21304303 282 17543322996322882157", "21344244 78 17632024164748745339", "21421861 104 18266744760488757697", "21650355 55 18339074870117123072", "21796203 349 18048912793785518386", "2297311 6 18341902848842482926", "23366157 5 18046347706478049261", "23419403 2 18190435303272643453", "23557571 272 18058174925297759268", "23559900 14 18337946909132049315", "23845131 108 17120591510392679785", "3004659 81 18113059337136796342", "3187 122 18270951350364066064", "335352 9 18410576176650291927", "3411729 13 18126285491593624984", "345986 75 17969204673292416938", "376196 1 16478260631197660937", "3886686 26 17185583621346484538", "392239 28 18335128817980711498", "394222 165 17768257064895720121", "4058900 60 17615141300563637373", "4409770 3 17971745576456712469", "463206 1 18260828241149389339", "469060 322 18270131114393878960", "5104073 3 18197232549666728043", "5385378 56 17981332506022959433", "57527293 21 17703210902417064374", "6677587 24 14244288033157570248", "7226269 152 18337667500082243077", "79837 15 17620194230612638792", "81228 2 17985286096264156721", "8863177 126 17825404130996377771", "9658208 31 17339868273707723049", "9841814 1 18340217404495255715", "9981440 41 17255964468203990017" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48402, 10, -2 }, { 1012, 10, -2 }, { 457, 10, -2 }, { 13, 10, -1 }, { 232, 10, -2 }, { 807, 10, -2 }, { 16, 10, -2 }, { -1168, 10, -2 }, { -23, 10, -1 }, { -18, 10, -2 }, { -151, 10, -2 }, { -165, 10, -2 }, { -48, 10, -2 }, { -4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1074368, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2646, 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 "2012.02.08" }, value ivec { 1, 8, 2, 10, 6, 5, 7, 9, 3, 4, 12, 11 } } } } }, 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 -0.11", "10 -0.18", "11 0.36", "12 0.57", "13 -0.15", "14 0.11", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.16", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.33", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.62", "5 -0.2", "6 -0.05", "7 -0.24", "8 -0.15", "9 -0.11" } }, { 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 { 3, 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 { "8", "1 1 hydrophobe", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "5 3 5 6 7 8 rings", "6 15 17 18 21 22 24 rings", "6 3 5 9 10 13 14 rings", "6 4 11 16 19 20 23 rings" } } }, count { heavy-atom 24, 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 } } }