PC-Compounds ::= { { id { id cid 5309500 }, 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 { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 8, 20, 5, 6, 12, 8, 9, 24, 11, 7, 10, 8, 11, 13, 17, 15, 22, 23, 16, 25, 14, 26, 18, 20, 16, 27, 28, 19, 29, 19, 30, 31, 21, 32, 33, 34 }, order { double, double, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, 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 { { 8244, 10, -4 }, { -52376, 10, -4 }, { 40309, 10, -4 }, { -5081, 10, -4 }, { 32865, 10, -4 }, { 32074, 10, -4 }, { 19093, 10, -4 }, { 7276, 10, -4 }, { -18236, 10, -4 }, { 38263, 10, -4 }, { 20223, 10, -4 }, { 54265, 10, -4 }, { -29, 10, -1 }, { -41952, 10, -4 }, { 51695, 10, -4 }, { 60063, 10, -4 }, { -20029, 10, -4 }, { -43941, 10, -4 }, { -3298, 10, -3 }, { -53384, 10, -4 }, { -6739, 10, -3 }, { 32303, 10, -4 }, { 12439, 10, -4 }, { -4759, 10, -4 }, { 59944, 10, -4 }, { -27334, 10, -4 }, { 56625, 10, -4 }, { 70831, 10, -4 }, { -12085, 10, -4 }, { -53819, 10, -4 }, { -34536, 10, -4 }, { -69081, 10, -4 }, { -74705, 10, -4 }, { -68989, 10, -4 } }, y { { -16925, 10, -4 }, { 22018, 10, -4 }, { 10489, 10, -4 }, { 2387, 10, -4 }, { 21879, 10, -4 }, { -822, 10, -4 }, { 3652, 10, -4 }, { -4437, 10, -4 }, { -2867, 10, -4 }, { -13638, 10, -4 }, { 17635, 10, -4 }, { 9443, 10, -4 }, { 5837, 10, -4 }, { 657, 10, -4 }, { -14527, 10, -4 }, { -2663, 10, -4 }, { -16595, 10, -4 }, { -13149, 10, -4 }, { -21774, 10, -4 }, { 9642, 10, -4 }, { 3759, 10, -4 }, { -22687, 10, -4 }, { 25129, 10, -4 }, { 12548, 10, -4 }, { 18666, 10, -4 }, { 1658, 10, -3 }, { -24187, 10, -4 }, { -3837, 10, -4 }, { -23905, 10, -4 }, { -17643, 10, -4 }, { -32525, 10, -4 }, { -2272, 10, -4 }, { 11909, 10, -4 }, { -209, 10, -3 } }, z { { -74, 10, -4 }, { -129, 10, -4 }, { 89, 10, -4 }, { -194, 10, -4 }, { 148, 10, -4 }, { -44, 10, -4 }, { -68, 10, -4 }, { -192, 10, -4 }, { -75, 10, -4 }, { -118, 10, -4 }, { 52, 10, -4 }, { 151, 10, -4 }, { -103, 10, -4 }, { 15, 10, -4 }, { -59, 10, -4 }, { 81, 10, -4 }, { 69, 10, -4 }, { 16, 10, -3 }, { 185, 10, -4 }, { -13, 10, -4 }, { 118, 10, -4 }, { -226, 10, -4 }, { 78, 10, -4 }, { -269, 10, -4 }, { 256, 10, -4 }, { -216, 10, -4 }, { -115, 10, -4 }, { 126, 10, -4 }, { 98, 10, -4 }, { 254, 10, -4 }, { 298, 10, -4 }, { -8842, 10, -4 }, { 72, 10, -4 }, { 9213, 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 "0051043C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 588678, 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 { 35632, 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 { "10595046 47 18338797951994952151", "10835480 77 18342170120114711664", "11089746 13 18342170068648372341", "11315181 36 17704356588678615963", "11405975 8 18408885161140235995", "11796584 16 18202004339367275798", "12107183 9 17834113043943424314", "12166972 35 18410857685423102201", "12236239 1 18060136548288359822", "13167372 99 18272092643502314897", "13167823 11 18410853308503008046", "13533116 47 17632296718566970862", "13785724 45 17835238948636863962", "14251764 18 18335137609098322462", "14341114 176 18409735049221366876", "14933364 13 18408606959129097129", "15183329 4 18411419488150062025", "15196674 1 18410855498782873959", "15788980 27 18334860536489418587", "17844677 252 18337399347645646241", "19141452 34 18408603681879276431", "19489759 90 16415482632087842035", "200 152 18131350838356421698", "20281389 69 18334574638007947569", "20645477 56 18334294258664161231", "20645477 70 18413390921785366582", "21033648 29 17988347274106247482", "21065198 57 18338236084383760843", "21236236 1 18341049709835287215", "21267235 1 18409174341768550707", "21279426 13 18266459814998721062", "21421861 104 17822839889449020930", "21709351 56 18411131467870013541", "23402539 116 18272646861712863645", "23402655 69 18411980290946947934", "23536379 177 18410292501605983107", "23559900 14 18341889718620764520", "29717793 49 17775291551865310924", "300161 21 18342734135182501258", "3004659 81 18408042897248527658", "335352 9 18410856547182409366", "350125 39 18409449167655904228", "351380 180 18411981377267627624", "3545911 37 18411419509983614001", "4073 2 18041284373891059490", "4214541 1 18410575102101417447", "5104073 3 18408884078739854251", "542803 24 17530685428641969254", "559249 180 18411697677609186091", "59755656 215 18340210695993963446", "59755656 520 17385722509065487211", "6328613 192 18261119603583264284", "633830 44 17749668596809843050", "77779 3 18337954592216741890", "9709674 26 18191028008928334906", "9995097 60 18412262826479900310", "9996256 80 18411419544686666027" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40549, 10, -2 }, { 1601, 10, -2 }, { 207, 10, -2 }, { 6, 10, -1 }, { 405, 10, -2 }, { 5, 10, -2 }, { 0, 10, 0 }, { 25, 10, -1 }, { -6, 10, -2 }, { 35, 10, -2 }, { -1, 10, -2 }, { 1, 10, -2 }, { -2, 10, -2 }, { 3, 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 { 890959, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2191, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 52, 32, 33, 12, 8, 55, 60, 29, 3, 36, 54, 63, 9, 11, 39, 30, 25, 53, 40, 34, 7, 31, 46, 62, 26, 14, 5, 44, 58, 16, 49, 38, 22, 51, 65, 6, 56, 43, 57, 18, 10, 48, 21, 15, 37, 45, 20, 47, 28, 17, 23, 1, 59, 64, 4, 61, 66, 27, 13, 19, 50, 24, 35, 42, 41 } } } } }, 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 -0.57", "10 -0.11", "11 0.14", "12 -0.18", "13 -0.15", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.42", "21 0.06", "22 0.15", "23 0.15", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.6", "30 0.15", "31 0.15", "4 -0.55", "5 -0.71", "6 -0.2", "7 -0.09", "8 0.72", "9 0.12" } }, { 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 { 4, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 acceptor", "5 3 5 6 7 11 rings", "6 3 6 10 12 15 16 rings", "6 9 13 14 17 18 19 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 4 } } }