PC-Compounds ::= { { id { id cid 50886145 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 11, 4, 11, 12, 5, 7, 27, 10, 9, 7, 8, 13, 14, 15, 24, 25, 10, 11, 17, 19, 20, 16, 26, 18, 28, 29, 30, 31, 18, 32, 33, 34, 35, 36, 21, 37, 22, 38, 23, 39, 23, 40, 41 }, order { double, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 3, right 9, rtop 11, rbottom 10, parity opposite, type planar } }, 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 }, conformers { { x { { -16795, 10, -4 }, { -23052, 10, -4 }, { 20197, 10, -4 }, { -16229, 10, -4 }, { 9656, 10, -4 }, { 43797, 10, -4 }, { 30891, 10, -4 }, { 46642, 10, -4 }, { -1538, 10, -4 }, { -3615, 10, -4 }, { -14846, 10, -4 }, { -36763, 10, -4 }, { 54304, 10, -4 }, { 28492, 10, -4 }, { 47105, 10, -4 }, { 51906, 10, -4 }, { 7472, 10, -4 }, { 38999, 10, -4 }, { -42908, 10, -4 }, { -44419, 10, -4 }, { -56709, 10, -4 }, { -5822, 10, -3 }, { -64366, 10, -4 }, { 39324, 10, -4 }, { 56301, 10, -4 }, { 64424, 10, -4 }, { 222, 10, -2 }, { 1853, 10, -3 }, { 37611, 10, -4 }, { 49438, 10, -4 }, { 54863, 10, -4 }, { 60087, 10, -4 }, { 12329, 10, -4 }, { 14435, 10, -4 }, { 3113, 10, -4 }, { 37131, 10, -4 }, { -37856, 10, -4 }, { -3994, 10, -3 }, { -61512, 10, -4 }, { -64186, 10, -4 }, { -75112, 10, -4 } }, y { { -8319, 10, -4 }, { 2297, 10, -4 }, { 5984, 10, -4 }, { 9091, 10, -4 }, { 686, 10, -4 }, { 3137, 10, -4 }, { -2065, 10, -4 }, { 174, 10, -2 }, { 2377, 10, -4 }, { 9302, 10, -4 }, { -2234, 10, -4 }, { 29, 10, -3 }, { -5007, 10, -4 }, { -15412, 10, -4 }, { 19744, 10, -4 }, { -18355, 10, -4 }, { 15302, 10, -4 }, { -23558, 10, -4 }, { -6557, 10, -4 }, { 5118, 10, -4 }, { -8576, 10, -4 }, { 3101, 10, -4 }, { -3746, 10, -4 }, { 24063, 10, -4 }, { 20418, 10, -4 }, { -112, 10, -3 }, { 15688, 10, -4 }, { -1972, 10, -3 }, { 17401, 10, -4 }, { 30237, 10, -4 }, { 13583, 10, -4 }, { -24698, 10, -4 }, { 23458, 10, -4 }, { 7755, 10, -4 }, { 19891, 10, -4 }, { -33946, 10, -4 }, { -10654, 10, -4 }, { 1049, 10, -3 }, { -13906, 10, -4 }, { 6859, 10, -4 }, { -5317, 10, -4 } }, z { { -19585, 10, -4 }, { 911, 10, -4 }, { -4192, 10, -4 }, { 11117, 10, -4 }, { -10757, 10, -4 }, { 993, 10, -4 }, { 37, 10, -4 }, { -2432, 10, -4 }, { -4745, 10, -4 }, { 8101, 10, -4 }, { -9326, 10, -4 }, { 104, 10, -3 }, { 5213, 10, -4 }, { 3302, 10, -4 }, { -17499, 10, -4 }, { 8478, 10, -4 }, { 15855, 10, -4 }, { 7522, 10, -4 }, { -9444, 10, -4 }, { 11652, 10, -4 }, { -9317, 10, -4 }, { 1178, 10, -3 }, { 1295, 10, -4 }, { 2287, 10, -4 }, { 1826, 10, -4 }, { 5991, 10, -4 }, { -6302, 10, -4 }, { 274, 10, -3 }, { -22401, 10, -4 }, { -19579, 10, -4 }, { -22177, 10, -4 }, { 11764, 10, -4 }, { 10469, 10, -4 }, { 19533, 10, -4 }, { 24819, 10, -4 }, { 10084, 10, -4 }, { -18059, 10, -4 }, { 19969, 10, -4 }, { -17473, 10, -4 }, { 20042, 10, -4 }, { 1395, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0308760100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 989649, 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 { 40598, 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 { "10912923 1 18272091599772014033", "12107183 9 17691972561581695513", "12236239 1 18272370871108709349", "12596602 18 17418086624600965610", "12616971 3 18341886390337647318", "12788726 201 17917723374110802473", "12954195 1 15792284874508396607", "13533116 47 18335422357341090890", "13955234 65 18187361052456770160", "14251764 18 18202848773398499539", "14341114 328 18131070424231488202", "14466204 15 17489310737907391289", "14787075 74 18342174462205003851", "14848160 23 17312822671481669379", "15183329 4 7925913681737478555", "15788980 27 18334293145982898781", "17349148 13 16917064486466201925", "17492 89 18054225432571659610", "17844677 252 18040998405961721845", "17857418 61 18343577439305627523", "1813 80 18338243677960014644", "19319366 153 18410566306399461114", "200 152 18260264118526314594", "20028762 73 18341605959287000458", "20645477 70 17967249780837094266", "21267235 1 18272091553018237354", "21623969 137 18187090546273113435", "220451 1 18411987983307221583", "22061861 79 17603302639844458043", "22224240 67 18260542364710920890", "23081809 10 18413673517547769393", "23522609 53 18127999523106017881", "23536379 177 18187644687453922697", "23557571 272 15864345809909704502", "23559900 14 17895761810472701048", "23569914 152 16234155430890968335", "239999 70 17094961048566820746", "25147074 1 17273679048215665717", "3004659 81 18341898468017791942", "3411729 13 14346940728097000918", "345986 75 18197203763946298522", "34797466 226 17240204365257952037", "4340502 62 18114462340117740434", "46194498 28 17313103047442443094", "465052 167 18131351924967329743", "4990 188 15936411130588282291", "5718773 13 17169258236248753266", "59755656 215 15213013834639803387", "8988823 20 18113338609295787632" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44754, 10, -2 }, { 156, 10, -1 }, { 175, 10, -2 }, { 144, 10, -2 }, { 937, 10, -2 }, { 28, 10, -2 }, { -16, 10, -2 }, { 259, 10, -2 }, { 63, 10, -2 }, { -366, 10, -2 }, { 6, 10, -2 }, { 65, 10, -2 }, { -32, 10, -2 }, { -194, 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 { 9704, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2444, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.09.21" }, value ivec { 1, 8, 7, 2, 6, 5, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "10 0.39", "11 0.63", "12 0.12", "13 -0.15", "14 -0.15", "16 -0.15", "17 0.06", "18 -0.15", "19 -0.15", "2 -0.11", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "26 0.15", "27 0.4", "28 0.15", "3 -0.46", "32 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.51", "40 0.15", "41 0.15", "5 -0.49", "6 -0.14", "7 0.1", "8 0.14", "9 0.45" } }, { 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 { 42, 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 15 hydrophobe", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "5 2 4 9 10 11 rings", "6 12 19 20 21 22 23 rings", "6 6 7 13 14 16 18 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }