PC-Compounds ::= { { id { id cid 17373285 }, 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 }, element { s, s, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 16, 16, 16 }, aid2 { 9, 14, 17, 15, 7, 17, 25, 6, 15, 33, 17, 34, 8, 18, 19, 13, 20, 21, 10, 12, 16, 22, 23, 12, 14, 15, 24, 26, 27, 28, 29, 30, 31, 32 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 41535, 10, -4 }, { -44133, 10, -4 }, { -647, 10, -4 }, { -26419, 10, -4 }, { -506, 10, -3 }, { -17744, 10, -4 }, { -36312, 10, -4 }, { -40793, 10, -4 }, { 33395, 10, -4 }, { 40933, 10, -4 }, { 1643, 10, -3 }, { 20034, 10, -4 }, { -29356, 10, -4 }, { 27176, 10, -4 }, { 297, 10, -3 }, { 46933, 10, -4 }, { -28939, 10, -4 }, { -31652, 10, -4 }, { -44942, 10, -4 }, { -48462, 10, -4 }, { -45413, 10, -4 }, { 48962, 10, -4 }, { 34255, 10, -4 }, { 13248, 10, -4 }, { -16704, 10, -4 }, { -21824, 10, -4 }, { -2446, 10, -3 }, { -33149, 10, -4 }, { 27381, 10, -4 }, { 54044, 10, -4 }, { 52227, 10, -4 }, { 39122, 10, -4 }, { -2078, 10, -4 }, { -18401, 10, -4 } }, y { { 6093, 10, -4 }, { 14079, 10, -4 }, { 23168, 10, -4 }, { -6335, 10, -4 }, { 10013, 10, -4 }, { 15195, 10, -4 }, { -16891, 10, -4 }, { -19277, 10, -4 }, { -6869, 10, -4 }, { -19066, 10, -4 }, { 8749, 10, -4 }, { -4148, 10, -4 }, { -23522, 10, -4 }, { 15395, 10, -4 }, { 14624, 10, -4 }, { -18334, 10, -4 }, { 7126, 10, -4 }, { -25959, 10, -4 }, { -14632, 10, -4 }, { -2711, 10, -3 }, { -10227, 10, -4 }, { -21019, 10, -4 }, { -27759, 10, -4 }, { -11196, 10, -4 }, { -9105, 10, -4 }, { -15634, 10, -4 }, { -32546, 10, -4 }, { -25697, 10, -4 }, { 25267, 10, -4 }, { -10049, 10, -4 }, { -27626, 10, -4 }, { -16867, 10, -4 }, { 3415, 10, -4 }, { 25203, 10, -4 } }, z { { -849, 10, -3 }, { 9609, 10, -4 }, { -11233, 10, -4 }, { 5874, 10, -4 }, { 7162, 10, -4 }, { 8512, 10, -4 }, { 4854, 10, -4 }, { -9516, 10, -4 }, { -815, 10, -4 }, { 281, 10, -3 }, { -3726, 10, -4 }, { 1142, 10, -4 }, { -18617, 10, -4 }, { -9215, 10, -4 }, { -3149, 10, -4 }, { 16889, 10, -4 }, { 7908, 10, -4 }, { 8873, 10, -4 }, { 11185, 10, -4 }, { -958, 10, -3 }, { -13619, 10, -4 }, { -4404, 10, -4 }, { 2315, 10, -4 }, { 5789, 10, -4 }, { 4874, 10, -4 }, { -19536, 10, -4 }, { -1482, 10, -3 }, { -28653, 10, -4 }, { -13625, 10, -4 }, { 17737, 10, -4 }, { 19219, 10, -4 }, { 24425, 10, -4 }, { 14268, 10, -4 }, { 10042, 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 "0109186500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 167795, 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 { 42169, 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 { "10062212 137 18411984663308278771", "10616163 171 18272100417266377119", "11159736 12 18409444791184261562", "12346177 29 18272368664107604837", "12410352 35 18411980260608188486", "12523318 42 17846489314456184331", "12553582 1 17895755093460225162", "12633257 1 17845947246702373481", "13167823 11 18411991277135700321", "13583140 156 16128366043919406626", "13887833 79 14201392742804367626", "14576447 43 18336551637192055566", "14787075 74 17628078115842436488", "15342816 4 18338245950277087604", "15537594 2 18263103083493135226", "17977361 122 18342453759897299167", "18186145 218 15936415558483559656", "19032999 76 17415815102482196871", "19141452 34 18339365158667269105", "20281475 54 18408324375987728456", "20291156 8 18270965777201118975", "20621476 51 18202274814589999735", "20626108 58 18411693318201134506", "20645477 70 17240491303585901504", "20775530 9 17623839528682559791", "21054139 6 18192438682937095828", "21315759 227 17752490020830060219", "22485316 2 18408611352749058032", "22646028 28 18411703213805829647", "23402539 116 18186524315075161460", "23503953 91 18271810068776242376", "235170 7 15140971663903638786", "23559900 14 17560536022870340332", "351380 3 18270691981446897303", "46194498 28 16371854143731244887", "5104073 3 18410583885141026081", "559249 180 18338796711424636867", "602551 16 17346322639106955638", "633830 44 16950572072899507345", "7064713 232 17988646237884150091", "76465 3 18186796942545628826", "85463 6 18201706371183158231", "90127 26 14548744967208895034" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33674, 10, -2 }, { 1053, 10, -2 }, { 274, 10, -2 }, { 142, 10, -2 }, { 48, 10, -2 }, { 7, 10, -1 }, { 11, 10, -2 }, { 505, 10, -2 }, { -176, 10, -2 }, { -123, 10, -2 }, { 53, 10, -2 }, { -9, 10, -2 }, { 5, 10, -1 }, { -311, 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 { 647748, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2077, 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 { 2, 34, 88, 80, 78, 143, 65, 146, 84, 135, 57, 144, 82, 41, 132, 123, 137, 86, 147, 155, 94, 39, 96, 141, 38, 60, 119, 56, 130, 121, 125, 53, 47, 127, 76, 126, 134, 35, 10, 44, 108, 109, 77, 152, 122, 81, 148, 117, 42, 112, 128, 100, 111, 138, 149, 145, 142, 72, 93, 55, 139, 85, 150, 106, 118, 113, 129, 87, 116, 6, 115, 30, 107, 99, 9, 33, 69, 61, 58, 45, 136, 92, 13, 103, 50, 95, 48, 154, 105, 157, 140, 131, 124, 102, 120, 64, 68, 75, 74, 21, 73, 153, 63, 83, 46, 101, 52, 54, 49, 17, 67, 31, 59, 7, 114, 133, 66, 110, 27, 36, 90, 22, 104, 51, 18, 151, 28, 19, 91, 24, 43, 23, 8, 5, 20, 26, 71, 37, 15, 12, 3, 97, 98, 156, 32, 29, 40, 14, 1, 11, 16, 89, 25, 70, 4, 79, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.08", "10 0.18", "11 -0.09", "12 -0.15", "14 -0.11", "15 0.72", "17 0.5", "2 -0.38", "24 0.15", "25 0.37", "29 0.15", "3 -0.57", "33 0.37", "34 0.37", "4 -0.73", "5 -0.43", "6 -0.43", "7 0.3", "9 -0.14" } }, { 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 { 8, 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 13 hydrophobe", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "5 1 9 11 12 14 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 6 } } }