PC-Compounds ::= { { id { id cid 42601238 }, 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, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 8, 13, 13, 4, 5, 6, 7, 8, 9, 22, 23, 24, 25, 26, 27, 28, 29, 30, 10, 11, 31, 12, 32, 12, 33, 34, 14, 15, 18, 16, 17, 19, 35, 20, 36, 37, 38, 21, 39, 21, 40, 41 }, order { single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, 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, 39, 40, 41 }, conformers { { x { { 2103, 10, -4 }, { 4773, 10, -4 }, { 1656, 10, -3 }, { 23192, 10, -4 }, { 27281, 10, -4 }, { 6096, 10, -4 }, { 9266, 10, -4 }, { 15578, 10, -4 }, { 36978, 10, -4 }, { 21751, 10, -4 }, { 43153, 10, -4 }, { 35538, 10, -4 }, { -2361, 10, -4 }, { -17189, 10, -4 }, { -25472, 10, -4 }, { -30938, 10, -4 }, { -27831, 10, -4 }, { -22948, 10, -4 }, { -3876, 10, -3 }, { -35652, 10, -4 }, { -41118, 10, -4 }, { 22601, 10, -4 }, { 3233, 10, -3 }, { 34725, 10, -4 }, { 2114, 10, -4 }, { -2491, 10, -4 }, { 10593, 10, -4 }, { 5591, 10, -4 }, { 16049, 10, -4 }, { 64, 10, -3 }, { 43586, 10, -4 }, { 15956, 10, -4 }, { 53886, 10, -4 }, { 40339, 10, -4 }, { -29175, 10, -4 }, { -23701, 10, -4 }, { -17259, 10, -4 }, { -33682, 10, -4 }, { -43012, 10, -4 }, { -37493, 10, -4 }, { -47207, 10, -4 } }, y { { 551, 10, -3 }, { 24012, 10, -4 }, { -18237, 10, -4 }, { -5794, 10, -4 }, { -28993, 10, -4 }, { -23926, 10, -4 }, { -15495, 10, -4 }, { 5375, 10, -4 }, { -5758, 10, -4 }, { 16578, 10, -4 }, { 5446, 10, -4 }, { 16614, 10, -4 }, { 15647, 10, -4 }, { 14937, 10, -4 }, { 4708, 10, -4 }, { 7221, 10, -4 }, { -7504, 10, -4 }, { 24028, 10, -4 }, { -2477, 10, -4 }, { -17202, 10, -4 }, { -1469, 10, -3 }, { -37968, 10, -4 }, { -3236, 10, -3 }, { -25706, 10, -4 }, { -33462, 10, -4 }, { -17376, 10, -4 }, { -25855, 10, -4 }, { -24805, 10, -4 }, { -10792, 10, -4 }, { -8927, 10, -4 }, { -13996, 10, -4 }, { 25295, 10, -4 }, { 5484, 10, -4 }, { 25319, 10, -4 }, { 16683, 10, -4 }, { -9608, 10, -4 }, { 31694, 10, -4 }, { 24075, 10, -4 }, { -523, 10, -4 }, { -26708, 10, -4 }, { -22242, 10, -4 } }, z { { -2188, 10, -4 }, { 11762, 10, -4 }, { 5375, 10, -4 }, { -759, 10, -4 }, { 8165, 10, -4 }, { -4451, 10, -4 }, { 18722, 10, -4 }, { -4201, 10, -4 }, { -2879, 10, -4 }, { -9763, 10, -4 }, { -844, 10, -3 }, { -11882, 10, -4 }, { 6396, 10, -4 }, { 7936, 10, -4 }, { 1311, 10, -4 }, { -11273, 10, -4 }, { 7626, 10, -4 }, { 15963, 10, -4 }, { -17544, 10, -4 }, { 1356, 10, -4 }, { -1123, 10, -3 }, { 12422, 10, -4 }, { -969, 10, -4 }, { 15516, 10, -4 }, { -777, 10, -4 }, { -6045, 10, -4 }, { -14266, 10, -4 }, { 23199, 10, -4 }, { 25938, 10, -4 }, { 17653, 10, -4 }, { -478, 10, -4 }, { -12692, 10, -4 }, { -10103, 10, -4 }, { -16255, 10, -4 }, { -1633, 10, -3 }, { 17458, 10, -4 }, { 21122, 10, -4 }, { 17634, 10, -4 }, { -27345, 10, -4 }, { 6276, 10, -4 }, { -16112, 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 "028A0B1600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 823763, 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 { 25371, 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 { "10616163 171 18343027648952653079", "10688039 33 16521617625754542403", "11069576 57 18267847454650877487", "11370993 70 17749666410518619070", "11578080 2 18052225476555213696", "11582403 64 16518199171374185108", "11725454 13 15864902291558007844", "12035759 4 18411419505525382886", "12553582 1 18202281424950252139", "12596599 1 18196661700366147974", "12788726 201 17988645130500077721", "13004483 165 15945373022001293434", "13009979 54 18055350245582653898", "13224815 77 18410013230005459032", "14787075 74 18058446681064698608", "15183329 4 17989193864638900101", "15375462 189 18342183280009862531", "15848702 105 18263081183602917230", "16752209 62 17846208922169817733", "17349148 13 18260545619816122306", "17492 54 18265619964235087598", "18186145 218 18187378626993531340", "192875 21 18191006929149555971", "200 152 18411981386047576989", "20775438 99 16548297297273405479", "21634736 98 18336552590712238066", "21731516 1 17917989495048765121", "22393880 68 18261388932012166686", "23402539 116 18201449073173403820", "23419403 2 17252241719547645440", "23559900 14 18265037064369806634", "238 59 18188205519497687777", "2871803 45 18337109068012261789", "34934 24 18270692947856899425", "4409770 3 14885917247555823137", "603831 33 18342739619676520221", "633830 44 18192743118582442332", "7615 1 18267864995143611825", "7970288 3 17703507808947753855" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42043, 10, -2 }, { 774, 10, -2 }, { 295, 10, -2 }, { 153, 10, -2 }, { 123, 10, -2 }, { 6, 10, -1 }, { 14, 10, -2 }, { 102, 10, -2 }, { -327, 10, -2 }, { -82, 10, -2 }, { 93, 10, -2 }, { 73, 10, -2 }, { -26, 10, -2 }, { -175, 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 { 896552, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2326, 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, 16, 7, 43, 26, 29, 34, 20, 28, 15, 17, 33, 35, 10, 30, 23, 46, 44, 12, 36, 6, 38, 19, 45, 40, 32, 47, 18, 14, 27, 3, 5, 4, 42, 31, 41, 37, 2, 8, 13, 24, 9, 11, 39, 22, 25, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.23", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.71", "14 -0.01", "15 0.03", "16 -0.15", "17 -0.15", "18 -0.3", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "3 0.14", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.14", "40 0.15", "41 0.15", "8 0.08", "9 -0.15" } }, { 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 { 5, 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 { "5", "1 18 hydrophobe", "1 2 acceptor", "4 3 5 6 7 hydrophobe", "6 15 16 17 19 20 21 rings", "6 4 8 9 10 11 12 rings" } } }, count { heavy-atom 21, 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 } } }