PC-Compounds ::= { { id { id cid 11314994 }, 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 }, element { o, o, o, o, o, o, o, o, n, n, 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, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 17, 33, 18, 34, 17, 18, 19, 35, 20, 36, 19, 20, 11, 13, 27, 12, 14, 28, 12, 21, 22, 23, 24, 15, 17, 25, 16, 18, 26, 19, 29, 30, 20, 31, 32 }, order { single, single, single, single, double, double, 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 } }, stereo { tetrahedral { center 13, above 9, top 15, bottom 17, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 10, top 16, bottom 18, below 26, parity any, 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 }, conformers { { x { { 39962, 10, -4 }, { -4023, 10, -3 }, { 28823, 10, -4 }, { -28542, 10, -4 }, { 63147, 10, -4 }, { -63259, 10, -4 }, { 55908, 10, -4 }, { -55944, 10, -4 }, { 17509, 10, -4 }, { -17522, 10, -4 }, { 678, 10, -3 }, { -6766, 10, -4 }, { 30559, 10, -4 }, { -30526, 10, -4 }, { 41363, 10, -4 }, { -41377, 10, -4 }, { 32896, 10, -4 }, { -32721, 10, -4 }, { 53962, 10, -4 }, { -54023, 10, -4 }, { 7257, 10, -4 }, { 7682, 10, -4 }, { -7215, 10, -4 }, { -7735, 10, -4 }, { 30324, 10, -4 }, { -30389, 10, -4 }, { 16746, 10, -4 }, { -16804, 10, -4 }, { 44014, 10, -4 }, { 3777, 10, -3 }, { -37873, 10, -4 }, { -43941, 10, -4 }, { 41351, 10, -4 }, { -41719, 10, -4 }, { 7146, 10, -3 }, { -71592, 10, -4 } }, y { { 21067, 10, -4 }, { -20966, 10, -4 }, { 22526, 10, -4 }, { -22499, 10, -4 }, { -16297, 10, -4 }, { 16002, 10, -4 }, { -3681, 10, -4 }, { 3614, 10, -4 }, { -2009, 10, -4 }, { 2124, 10, -4 }, { 1641, 10, -4 }, { -1373, 10, -4 }, { 845, 10, -4 }, { -79, 10, -3 }, { -7595, 10, -4 }, { 7523, 10, -4 }, { 15771, 10, -4 }, { -15744, 10, -4 }, { -8729, 10, -4 }, { 8569, 10, -4 }, { 12315, 10, -4 }, { -4003, 10, -4 }, { -12025, 10, -4 }, { 4363, 10, -4 }, { -1547, 10, -4 }, { 1624, 10, -4 }, { -11959, 10, -4 }, { 12059, 10, -4 }, { -3278, 10, -4 }, { -1785, 10, -3 }, { 17805, 10, -4 }, { 3144, 10, -4 }, { 30717, 10, -4 }, { -30591, 10, -4 }, { -17202, 10, -4 }, { 16877, 10, -4 } }, z { { 8533, 10, -4 }, { -8337, 10, -4 }, { -11173, 10, -4 }, { 11043, 10, -4 }, { -5239, 10, -4 }, { 5433, 10, -4 }, { 1226, 10, -3 }, { -12195, 10, -4 }, { -606, 10, -3 }, { 5926, 10, -4 }, { 3055, 10, -4 }, { -3288, 10, -4 }, { -99, 10, -4 }, { 65, 10, -4 }, { -6974, 10, -4 }, { 7022, 10, -4 }, { -1814, 10, -4 }, { 1731, 10, -4 }, { 1305, 10, -4 }, { -1195, 10, -4 }, { 5541, 10, -4 }, { 12428, 10, -4 }, { -5869, 10, -4 }, { -12598, 10, -4 }, { 10611, 10, -4 }, { -10642, 10, -4 }, { -8166, 10, -4 }, { 8113, 10, -4 }, { -16698, 10, -4 }, { -8501, 10, -4 }, { 857, 10, -3 }, { 16741, 10, -4 }, { 7442, 10, -4 }, { -7162, 10, -4 }, { -11, 10, -3 }, { 331, 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 "00ACA73200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 166843, 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 { 81438, 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 { "10014705 185 18336264626487939797", "10366900 7 11239992360688891758", "11089746 13 18412822473814519493", "11315181 36 17846501430442732163", "11405975 8 18408044034697423592", "12616971 3 18261396671532787997", "12730499 353 8574708018899268172", "13167823 11 18337953492953358786", "14251718 22 8718824288678829730", "14251732 16 8718818791115390143", "14251758 9 17967531268176421893", "15183329 4 18259981552781157919", "15788980 27 18412266159321800386", "18186145 218 17386001818755759048", "19489759 90 17775284928878034377", "20645477 56 17894628133049654223", "21709351 56 18408882953595747782", "2297311 6 11386371417895359651", "23402539 116 18412541015896345903", "23559900 14 18410291436765414536", "26918003 58 18272652337748771050", "3004659 81 18410573985547103184", "4073 2 18188213212343531498", "4214541 1 18410013247486040875", "4325135 7 9007052465918088411", "5104073 3 18337956795566588088", "542803 24 15357417116105051662", "559249 180 18410572877562111407", "59755656 215 18262519182879583470", "59755656 520 17385445423608591635", "633830 44 17458626773673233672", "67856867 119 18341610486049960080", "9971528 1 18186518843308107692" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35467, 10, -2 }, { 1652, 10, -2 }, { 203, 10, -2 }, { 98, 10, -2 }, { 1, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 6, 10, -2 }, { 5, 10, -2 }, { -5, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { -1, 10, -2 }, { -1, 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 { 695405, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2101, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 13, 11, 5, 15, 16, 17, 9, 6, 3, 12, 2, 8, 14, 10, 7, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.65", "10 -0.9", "11 0.27", "12 0.27", "13 0.33", "14 0.33", "15 0.06", "16 0.06", "17 0.66", "18 0.66", "19 0.66", "2 -0.65", "20 0.66", "27 0.36", "28 0.36", "3 -0.57", "33 0.5", "34 0.5", "35 0.5", "36 0.5", "4 -0.57", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.57", "9 -0.9" } }, { 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 { 11, 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 { "16", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 cation", "1 9 donor", "3 1 3 17 anion", "3 2 4 18 anion", "3 5 7 19 anion", "3 6 8 20 anion" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }