PC-Compounds ::= { { id { id cid 59928813 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 9, 3, 7, 15, 30, 5, 8, 10, 9, 11, 7, 8, 12, 9, 22, 13, 23, 14, 24, 25, 26, 27, 14, 28, 29, 17, 18, 19, 20, 21, 19, 31, 20, 32, 33, 34, 35, 36, 37 }, order { double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 2, ltop -1, lbottom 3, right 7, rtop 6, rbottom 9, parity same, type planar } }, 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 }, conformers { { x { { -16045, 10, -4 }, { 4946, 10, -4 }, { 1495, 10, -3 }, { -31276, 10, -4 }, { -30326, 10, -4 }, { -7917, 10, -4 }, { -5955, 10, -4 }, { -19851, 10, -4 }, { -17575, 10, -4 }, { -43418, 10, -4 }, { -41253, 10, -4 }, { 3569, 10, -4 }, { -54358, 10, -4 }, { -53273, 10, -4 }, { 27014, 10, -4 }, { 50983, 10, -4 }, { 3729, 10, -3 }, { 28721, 10, -4 }, { 49275, 10, -4 }, { 40704, 10, -4 }, { 63794, 10, -4 }, { -21404, 10, -4 }, { -44509, 10, -4 }, { -40582, 10, -4 }, { 11747, 10, -4 }, { 267, 10, -4 }, { 6622, 10, -4 }, { -63731, 10, -4 }, { -61799, 10, -4 }, { 15609, 10, -4 }, { 36081, 10, -4 }, { 20937, 10, -4 }, { 57214, 10, -4 }, { 41925, 10, -4 }, { 70794, 10, -4 }, { 62143, 10, -4 }, { 6843, 10, -3 } }, y { { -2222, 10, -3 }, { -6081, 10, -4 }, { 2876, 10, -4 }, { 7863, 10, -4 }, { -5584, 10, -4 }, { 13099, 10, -4 }, { -1071, 10, -4 }, { 16902, 10, -4 }, { -10592, 10, -4 }, { 12619, 10, -4 }, { -14206, 10, -4 }, { 22623, 10, -4 }, { 4049, 10, -4 }, { -9339, 10, -4 }, { 936, 10, -4 }, { -2921, 10, -4 }, { 10299, 10, -4 }, { -10354, 10, -4 }, { 8369, 10, -4 }, { -12282, 10, -4 }, { -4984, 10, -4 }, { 27202, 10, -4 }, { 23026, 10, -4 }, { -24668, 10, -4 }, { 2039, 10, -3 }, { 32573, 10, -4 }, { 24506, 10, -4 }, { 783, 10, -3 }, { -1598, 10, -3 }, { 8247, 10, -4 }, { 19137, 10, -4 }, { -17853, 10, -4 }, { 15726, 10, -4 }, { -21124, 10, -4 }, { -10692, 10, -4 }, { -10417, 10, -4 }, { 4586, 10, -4 } }, z { { 9012, 10, -4 }, { 11739, 10, -4 }, { 12719, 10, -4 }, { -3462, 10, -4 }, { 225, 10, -4 }, { 2767, 10, -4 }, { 6961, 10, -4 }, { -2043, 10, -4 }, { 56, 10, -2 }, { -8581, 10, -4 }, { -1135, 10, -4 }, { 4046, 10, -4 }, { -9961, 10, -4 }, { -6242, 10, -4 }, { 5811, 10, -4 }, { -7931, 10, -4 }, { 6952, 10, -4 }, { -2202, 10, -4 }, { 81, 10, -4 }, { -9073, 10, -4 }, { -15283, 10, -4 }, { -5146, 10, -4 }, { -1155, 10, -3 }, { 1713, 10, -4 }, { -2835, 10, -4 }, { 692, 10, -4 }, { 14371, 10, -4 }, { -1394, 10, -3 }, { -7326, 10, -4 }, { 21313, 10, -4 }, { 13163, 10, -4 }, { -3325, 10, -4 }, { 1062, 10, -4 }, { -15272, 10, -4 }, { -9102, 10, -4 }, { -24649, 10, -4 }, { -17909, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039270ED00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 846492, 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 { 30477, 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 18187639176467660469", "10554248 39 17026245875631112583", "10670039 82 17822291232793326132", "11089746 13 16008754632568236006", "12011746 2 18342455941344514183", "12236239 1 16805317790666161475", "12390115 104 18266458712131778521", "12596602 18 13758347878150420294", "12670546 177 18260830397237918964", "12788726 201 18339640023367785624", "12954195 1 18200596886931588209", "13402501 40 18343302574051535454", "13544592 145 18201434809022387994", "13551218 46 12103577354977510356", "13631057 29 15141539081192299873", "13668630 136 16988848276286302046", "14386348 63 18272369788808651238", "14528608 73 17967531289783218236", "14573314 32 18412542106765220085", "14790565 3 17619911656768547345", "15183329 4 18341050726760919235", "15188451 53 11815599879543298893", "15575132 122 17023177181099850117", "17870717 6 18412830179122940351", "1813 80 14836409150802114968", "19784866 240 16343706525563353820", "200 152 17132116827381267834", "20374829 77 18343016675142341714", "20645477 70 17703794713073796854", "20871999 31 18409168779284664513", "21267235 1 18337954589066538711", "21637258 2 16128654124624156678", "22061861 79 17847061081966622302", "22122407 14 14490480742257058405", "221357 26 18343862208116221648", "2215653 11 18201146707470412773", "2297311 6 18411702093367933205", "23175994 123 17775564269298496073", "23366157 5 17317591094772266939", "23379529 103 17767676527626975367", "23402539 116 18408316683516314934", "23557571 272 18341619200427541532", "23559900 14 18341045315450688872", "2838139 119 15357697491886672390", "2871803 45 18341896281900543714", "3004659 81 18114175282047827778", "3472631 163 17095531720702759046", "34797466 226 18341334491192900492", "351380 3 15267342911944929238", "3759504 43 17022621996452736915", "4028521 119 18260829284804199394", "465052 167 15985103054300336140", "474 4 16008752407284637386", "5283173 99 18336825299296726933", "542803 24 16515402971675551766", "56616090 284 18272090478606221216", "5924683 9 11098156477872317601", "9709674 26 18266455593235759953" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41634, 10, -2 }, { 1354, 10, -2 }, { 184, 10, -2 }, { 114, 10, -2 }, { 69, 10, -1 }, { 25, 10, -2 }, { -7, 10, -2 }, { -237, 10, -2 }, { -671, 10, -2 }, { -78, 10, -2 }, { 14, 10, -2 }, { 56, 10, -2 }, { -13, 10, -2 }, { 114, 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 { 914231, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2243, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2, 3 } } } } }, 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 -0.15", "11 -0.15", "12 0.14", "13 -0.15", "14 -0.15", "15 0.1", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.49", "20 -0.15", "21 0.14", "22 0.15", "23 0.15", "24 0.15", "28 0.15", "29 0.15", "3 -0.46", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 0.03", "5 0.09", "6 -0.12", "7 0.44", "8 -0.18", "9 0.48" } }, { 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 { 2, 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 1 acceptor", "1 2 acceptor", "1 3 donor", "6 15 16 17 18 19 20 rings", "6 4 5 10 11 13 14 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 59 } } }