PC-Compounds ::= { { id { id cid 4064 }, 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 }, element { o, o, o, o, n, n, 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, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 9, 14, 10, 15, 14, 15, 14, 30, 31, 15, 32, 33, 8, 9, 10, 11, 12, 16, 17, 18, 19, 20, 21, 22, 23, 24, 13, 25, 26, 27, 28, 29 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -10003, 10, -4 }, { 20989, 10, -4 }, { -15552, 10, -4 }, { 35661, 10, -4 }, { -1661, 10, -3 }, { 42155, 10, -4 }, { -2541, 10, -4 }, { -13178, 10, -4 }, { -7147, 10, -4 }, { 10764, 10, -4 }, { 251, 10, -4 }, { -27008, 10, -4 }, { -36739, 10, -4 }, { -14168, 10, -4 }, { 33127, 10, -4 }, { -14333, 10, -4 }, { -937, 10, -3 }, { -16067, 10, -4 }, { 685, 10, -4 }, { 14139, 10, -4 }, { 9145, 10, -4 }, { 8193, 10, -4 }, { 3333, 10, -4 }, { -8609, 10, -4 }, { -31165, 10, -4 }, { -26316, 10, -4 }, { -33176, 10, -4 }, { -38032, 10, -4 }, { -46542, 10, -4 }, { -15318, 10, -4 }, { -19784, 10, -4 }, { 39577, 10, -4 }, { 51678, 10, -4 } }, y { { 1235, 10, -3 }, { -2695, 10, -4 }, { 29734, 10, -4 }, { -536, 10, -3 }, { 32052, 10, -4 }, { 4889, 10, -4 }, { -10016, 10, -4 }, { -17091, 10, -4 }, { 4124, 10, -4 }, { -9098, 10, -4 }, { -18256, 10, -4 }, { -18903, 10, -4 }, { -25406, 10, -4 }, { 25096, 10, -4 }, { -1421, 10, -4 }, { -1144, 10, -3 }, { -26976, 10, -4 }, { 3469, 10, -4 }, { 8947, 10, -4 }, { -1919, 10, -3 }, { -3486, 10, -4 }, { -13777, 10, -4 }, { -28467, 10, -4 }, { -18917, 10, -4 }, { -9244, 10, -4 }, { -25166, 10, -4 }, { -35283, 10, -4 }, { -19247, 10, -4 }, { -26652, 10, -4 }, { 27769, 10, -4 }, { 41685, 10, -4 }, { 7968, 10, -4 }, { 6667, 10, -4 } }, z { { -3078, 10, -4 }, { 3427, 10, -4 }, { 10957, 10, -4 }, { -14112, 10, -4 }, { -11895, 10, -4 }, { 542, 10, -3 }, { 3862, 10, -4 }, { -5051, 10, -4 }, { 8149, 10, -4 }, { -4081, 10, -4 }, { 1659, 10, -3 }, { 1319, 10, -4 }, { -8419, 10, -4 }, { -312, 10, -4 }, { -2776, 10, -4 }, { -14396, 10, -4 }, { -7958, 10, -4 }, { 14493, 10, -4 }, { 14141, 10, -4 }, { -6786, 10, -4 }, { -13373, 10, -4 }, { 22668, 10, -4 }, { 14083, 10, -4 }, { 22989, 10, -4 }, { 4347, 10, -4 }, { 1027, 10, -3 }, { -11514, 10, -4 }, { -17377, 10, -4 }, { -3712, 10, -4 }, { -21, 10, -1 }, { -11706, 10, -4 }, { 14736, 10, -4 }, { 2413, 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 "00000FE000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 273092, 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 { 30447, 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 { "14943834 7 17972018259181720051", "15490181 7 18047763593664880347", "17041 50 18195227040130668559", "187816 3 18115020943306217394", "20671657 1 17831861253046876714", "20711985 344 18411139129865173339", "21041028 32 18194419998669318339", "21524375 3 17901959538553964728", "22620623 9 18060424594939580279", "228727 97 18113894987427455082", "23402539 116 18339635750007265918", "23419403 2 17905576120082024541", "23557571 272 18342459287451065806", "23558518 356 18188210884139376250", "3060560 45 17185025064874756607", "3250762 1 17984433944361273383", "68419 9 17971732416085788011", "68521 5 18410008866492824623", "7164475 11 18336253557745710542", "7364860 26 17478044321166804075", "81228 2 18336559286344167536" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27525, 10, -2 }, { 564, 10, -2 }, { 354, 10, -2 }, { 121, 10, -2 }, { 455, 10, -2 }, { 433, 10, -2 }, { 14, 10, -2 }, { -334, 10, -2 }, { -166, 10, -2 }, { -375, 10, -2 }, { -22, 10, -2 }, { 5, 10, -2 }, { -11, 10, -2 }, { -14, 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 { 525824, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1675, 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, 22, 52, 17, 28, 113, 80, 95, 35, 127, 72, 111, 12, 90, 110, 117, 31, 25, 81, 109, 107, 98, 125, 101, 45, 96, 51, 5, 57, 36, 119, 114, 62, 84, 76, 6, 122, 116, 40, 88, 128, 94, 120, 93, 47, 41, 63, 102, 34, 133, 132, 42, 9, 53, 126, 112, 100, 131, 73, 134, 103, 60, 44, 29, 65, 15, 78, 37, 32, 68, 104, 30, 20, 106, 3, 118, 74, 38, 123, 26, 87, 4, 75, 50, 54, 92, 33, 70, 129, 43, 108, 2, 61, 86, 99, 27, 79, 58, 59, 23, 13, 115, 55, 105, 67, 14, 56, 21, 11, 18, 130, 89, 24, 69, 83, 97, 19, 39, 71, 121, 48, 77, 46, 91, 10, 7, 82, 124, 66, 64, 8, 85, 49, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.43", "10 0.28", "14 0.78", "15 0.78", "2 -0.43", "3 -0.57", "30 0.37", "31 0.37", "32 0.37", "33 0.37", "4 -0.57", "5 -0.8", "6 -0.8", "9 0.28" } }, { 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 { "6", "1 11 hydrophobe", "1 13 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor" } } }, count { heavy-atom 15, 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 3 } } }