PC-Compounds ::= { { id { id cid 69738073 }, 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, 42, 43, 44, 45, 46 }, element { s, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 18, 19, 12, 6, 10, 11, 9, 12, 37, 6, 7, 8, 25, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 34, 35, 36, 13, 14, 15, 16, 38, 17, 39, 18, 40, 18, 41, 20, 21, 22, 42, 23, 43, 24, 44, 24, 45, 46 }, order { single, single, 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, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 7, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 11, bottom 7, below 32, parity counterclockwise, type tetrahedral } }, 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, 42, 43, 44, 45, 46 }, conformers { { x { { -4301, 10, -3 }, { 22622, 10, -4 }, { 45015, 10, -4 }, { 24146, 10, -4 }, { 46199, 10, -4 }, { 54612, 10, -4 }, { 44208, 10, -4 }, { 33239, 10, -4 }, { 38534, 10, -4 }, { 32666, 10, -4 }, { 43108, 10, -4 }, { 17347, 10, -4 }, { 2545, 10, -4 }, { -341, 10, -3 }, { -54, 10, -2 }, { -17308, 10, -4 }, { -19297, 10, -4 }, { -25252, 10, -4 }, { -46051, 10, -4 }, { -42152, 10, -4 }, { -52326, 10, -4 }, { -44528, 10, -4 }, { -54704, 10, -4 }, { -50803, 10, -4 }, { 5075, 10, -3 }, { 5771, 10, -3 }, { 63693, 10, -4 }, { 37871, 10, -4 }, { 54022, 10, -4 }, { 33947, 10, -4 }, { 24425, 10, -4 }, { 42386, 10, -4 }, { 23543, 10, -4 }, { 32683, 10, -4 }, { 52732, 10, -4 }, { 36244, 10, -4 }, { 18964, 10, -4 }, { 2397, 10, -4 }, { -949, 10, -4 }, { -21726, 10, -4 }, { -25328, 10, -4 }, { -37302, 10, -4 }, { -5543, 10, -3 }, { -41503, 10, -4 }, { -5959, 10, -3 }, { -52655, 10, -4 } }, y { { -16202, 10, -4 }, { -28674, 10, -4 }, { 13491, 10, -4 }, { -7313, 10, -4 }, { 16919, 10, -4 }, { 17874, 10, -4 }, { 2096, 10, -4 }, { 23627, 10, -4 }, { -6257, 10, -4 }, { 20891, 10, -4 }, { -1131, 10, -4 }, { -18606, 10, -4 }, { -18018, 10, -4 }, { -9866, 10, -4 }, { -25618, 10, -4 }, { -9311, 10, -4 }, { -25064, 10, -4 }, { -16909, 10, -4 }, { 114, 10, -3 }, { 6888, 10, -4 }, { 8931, 10, -4 }, { 20427, 10, -4 }, { 22469, 10, -4 }, { 28217, 10, -4 }, { 22247, 10, -4 }, { 2822, 10, -3 }, { 11744, 10, -4 }, { 1209, 10, -4 }, { -201, 10, -3 }, { 34451, 10, -4 }, { 20104, 10, -4 }, { -16471, 10, -4 }, { 15649, 10, -4 }, { 30425, 10, -4 }, { -5851, 10, -4 }, { -4474, 10, -4 }, { 902, 10, -4 }, { -4049, 10, -4 }, { -31993, 10, -4 }, { -2988, 10, -4 }, { -31044, 10, -4 }, { 1003, 10, -4 }, { 4628, 10, -4 }, { 24901, 10, -4 }, { 28536, 10, -4 }, { 38757, 10, -4 } }, z { { 3769, 10, -4 }, { -5401, 10, -4 }, { -12149, 10, -4 }, { 3484, 10, -4 }, { 10784, 10, -4 }, { -1852, 10, -4 }, { 14416, 10, -4 }, { 6235, 10, -4 }, { 2806, 10, -4 }, { -882, 10, -3 }, { -11009, 10, -4 }, { -746, 10, -4 }, { 362, 10, -4 }, { 9987, 10, -4 }, { -8224, 10, -4 }, { 11026, 10, -4 }, { -7185, 10, -4 }, { 2439, 10, -4 }, { 723, 10, -4 }, { -11374, 10, -4 }, { 10443, 10, -4 }, { -13751, 10, -4 }, { 8066, 10, -4 }, { -403, 10, -3 }, { 19194, 10, -4 }, { -3798, 10, -4 }, { -1569, 10, -4 }, { 23325, 10, -4 }, { 17142, 10, -4 }, { 7893, 10, -4 }, { 11652, 10, -4 }, { 3985, 10, -4 }, { -11862, 10, -4 }, { -14244, 10, -4 }, { -13413, 10, -4 }, { -18894, 10, -4 }, { 6336, 10, -4 }, { 17085, 10, -4 }, { -15818, 10, -4 }, { 1869, 10, -3 }, { -13973, 10, -4 }, { -19122, 10, -4 }, { 19932, 10, -4 }, { -23174, 10, -4 }, { 15634, 10, -4 }, { -588, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04281E5900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 669898, 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 { "10498660 4 18130511937213090682", "105312 117 18131068259863318543", "10763959 59 18410018698031927606", "10928967 22 7997674437853789049", "11070050 100 16588309345540231138", "11101153 10 18265894834406827583", "11595378 159 16226042263005305917", "12107183 9 18189601775181112514", "12422481 6 17895463744174261820", "12596602 18 14273743962075725669", "12633257 1 16153988066397213606", "12760667 363 9079117756822292621", "12769317 202 18342170051199406554", "12969540 114 17131833200420596751", "12978246 48 18334577962344569269", "13103583 49 11819555858118700711", "13544653 18 9511455637242695459", "13561361 72 18041556936362569396", "14216079 64 9727337040902972445", "14251764 38 18262521510567313045", "14848178 5 9943802279369793761", "14848178 96 18340203003554360385", "14950920 106 16081081576215503721", "15163728 17 18271535221192733751", "15510800 12 11095583599188349229", "16067690 210 17312819390074602665", "17834072 32 18411700993207543319", "17868525 174 18117267056962939746", "17959699 21 18411702088392659451", "18393751 57 18261683593525348395", "19246450 95 17463935053041177754", "193927 3 9079116674005380355", "20691028 202 18270403759809995921", "20715895 44 18340762624723504681", "21302155 148 18334859424293628421", "21304253 335 18334864908834639639", "21388113 180 18341329006493614296", "21859007 373 18341041940091411288", "21968339 14 15841257230226782186", "23227448 37 18340204210393035695", "23559900 14 18128535972731453250", "2838139 119 18339634560395796191", "3680242 22 18188204308570449648", "4144715 1 18260555532274458026", "5104073 3 18186802457088900323", "57724786 102 18126853690439907835", "7237137 82 17845644980327377767", "7808743 9 18410008858129944715", "7970288 3 9366257421887802896" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48193, 10, -2 }, { 1467, 10, -2 }, { 36, 10, -1 }, { 129, 10, -2 }, { 155, 10, -2 }, { 9, 10, -2 }, { 1, 10, -2 }, { 1228, 10, -2 }, { -41, 10, -2 }, { 15, 10, -1 }, { 62, 10, -2 }, { -9, 10, -2 }, { 32, 10, -2 }, { 44, 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 { 1028665, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2686, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 18, 3, 34, 12, 15, 20, 14, 13, 32, 9, 23, 10, 30, 5, 26, 4, 7, 19, 31, 6, 2, 25, 8, 33, 11, 27, 21, 24, 17, 29, 16, 28, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.2", "10 0.27", "11 0.27", "12 0.54", "13 0.09", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.1", "19 0.1", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.81", "37 0.37", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "6 0.27", "9 0.3" } }, { 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 { 62, 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 { "6", "1 2 acceptor", "1 3 cation", "1 4 donor", "6 13 14 15 16 17 18 rings", "6 19 20 21 22 23 24 rings", "8 3 5 6 7 8 9 10 11 rings" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }