PC-Compounds ::= { { id { id cid 54723149 }, 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 { f, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 22, 10, 12, 9, 31, 11, 12, 7, 9, 12, 11, 23, 24, 9, 10, 14, 15, 13, 18, 19, 16, 25, 17, 26, 17, 27, 28, 20, 29, 21, 30, 22, 32, 22, 33 }, order { single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 { { 68788, 10, -4 }, { -22721, 10, -4 }, { -18955, 10, -4 }, { 9402, 10, -4 }, { -491, 10, -4 }, { -8574, 10, -4 }, { 5483, 10, -4 }, { -32531, 10, -4 }, { -19286, 10, -4 }, { -33853, 10, -4 }, { 13965, 10, -4 }, { -10041, 10, -4 }, { 28527, 10, -4 }, { -44033, 10, -4 }, { -46105, 10, -4 }, { -56395, 10, -4 }, { -57425, 10, -4 }, { 35243, 10, -4 }, { 35414, 10, -4 }, { 48844, 10, -4 }, { 49015, 10, -4 }, { 5573, 10, -3 }, { 5945, 10, -4 }, { 9665, 10, -4 }, { -43618, 10, -4 }, { -4686, 10, -3 }, { -65223, 10, -4 }, { -67037, 10, -4 }, { 30191, 10, -4 }, { 30334, 10, -4 }, { -9801, 10, -4 }, { 54087, 10, -4 }, { 54379, 10, -4 } }, y { { 4557, 10, -4 }, { 17007, 10, -4 }, { -24657, 10, -4 }, { -5688, 10, -4 }, { 19175, 10, -4 }, { -3065, 10, -4 }, { -7924, 10, -4 }, { -5036, 10, -4 }, { -10885, 10, -4 }, { 8801, 10, -4 }, { -5525, 10, -4 }, { 11777, 10, -4 }, { -2852, 10, -4 }, { -12646, 10, -4 }, { 15172, 10, -4 }, { -6421, 10, -4 }, { 7476, 10, -4 }, { -8407, 10, -4 }, { 5202, 10, -4 }, { -5908, 10, -4 }, { 7702, 10, -4 }, { 2145, 10, -4 }, { -18585, 10, -4 }, { -2627, 10, -4 }, { -23503, 10, -4 }, { 25998, 10, -4 }, { -12447, 10, -4 }, { 12271, 10, -4 }, { -14852, 10, -4 }, { 9653, 10, -4 }, { -2774, 10, -3 }, { -10258, 10, -4 }, { 13982, 10, -4 } }, z { { -2438, 10, -4 }, { -3441, 10, -4 }, { -2279, 10, -4 }, { 16306, 10, -4 }, { -7756, 10, -4 }, { -5143, 10, -4 }, { -7441, 10, -4 }, { -585, 10, -4 }, { -2803, 10, -4 }, { -968, 10, -4 }, { 4894, 10, -4 }, { -5588, 10, -4 }, { 295, 10, -3 }, { 1922, 10, -4 }, { 1046, 10, -4 }, { 3966, 10, -4 }, { 3529, 10, -4 }, { -7941, 10, -4 }, { 1202, 10, -3 }, { -9762, 10, -4 }, { 102, 10, -2 }, { -69, 10, -3 }, { -9832, 10, -4 }, { -16081, 10, -4 }, { 2339, 10, -4 }, { 693, 10, -4 }, { 5902, 10, -4 }, { 512, 10, -3 }, { -15076, 10, -4 }, { 20535, 10, -4 }, { -3091, 10, -4 }, { -18219, 10, -4 }, { 17252, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0343024D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 635732, 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 { 30473, 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 { "10 15 18340477963693697344", "106641 1 18336274505091945825", "11045977 3 18202279229842279417", "11578080 2 13397257196037799553", "12011746 2 18342733005912102965", "12166972 35 12391503200752170755", "12236239 1 17530684299007665006", "12390115 104 18200321992055888513", "12616971 3 16660647388274151566", "12730499 353 18131635578225806070", "12916748 109 18408887317646224576", "13533116 47 17203051777261613654", "14341114 176 18131355210612023656", "14341114 328 17821444642735160792", "14573314 32 17917715673308033205", "14787075 74 17530686515152923497", "14933364 13 18343867723202135984", "15048467 5 18060139833906673336", "15183329 4 13326854417927299864", "15788980 27 10231752301336054383", "17844677 252 18060143136758006448", "1813 80 17240486887916416294", "19141452 34 18201718500228870055", "19784866 170 18410573968230311223", "200 152 14418129612757941207", "20645477 56 18342172267307682927", "20645477 70 16988288590803639174", "21033648 29 17845923074831984609", "21267235 1 18334864956659690507", "21792961 116 17917723379603027542", "221357 26 17132112416344659008", "2297311 6 18341339928457778508", "23035841 295 18187365415526364274", "23175994 123 17131835373737027609", "23402539 116 18408881854089517967", "23557571 272 18342181072507474596", "23559900 14 17988920089256649408", "23622692 118 18196649821241234655", "2838139 119 14979682031809483667", "34797466 226 18059587926857833684", "3545911 37 18272652346634007214", "4073 2 18335704996608035770", "5104073 3 18337954472031712787", "542803 24 17749108898484183838", "59755656 215 18272657814291392958", "6442390 28 18411416215712614682" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 422, 10, 0 }, { 1447, 10, -2 }, { 162, 10, -2 }, { 1, 10, 0 }, { 711, 10, -2 }, { 5, 10, -2 }, { -17, 10, -2 }, { -182, 10, -2 }, { -114, 10, -2 }, { -147, 10, -2 }, { 19, 10, -2 }, { 78, 10, -2 }, { -3, 10, -2 }, { 65, 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 { 931649, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2263, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 46, 36, 16, 32, 42, 15, 44, 5, 43, 39, 37, 23, 9, 24, 55, 14, 54, 35, 6, 40, 4, 52, 19, 26, 51, 11, 25, 21, 49, 8, 20, 50, 12, 48, 7, 41, 28, 3, 53, 22, 17, 18, 29, 30, 47, 38, 33, 13, 27, 45, 2, 10, 31 } } } } }, 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 -0.19", "10 0.08", "11 0.42", "12 0.71", "13 0.09", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.23", "20 -0.15", "21 -0.15", "22 0.19", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.45", "32 0.15", "33 0.15", "4 -0.57", "5 -0.57", "6 -0.12", "7 0.2", "8 0.03", "9 0.05" } }, { 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 { 3, 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 3 donor", "1 4 acceptor", "1 5 acceptor", "6 13 18 19 20 21 22 rings", "6 2 6 8 9 10 12 rings", "6 8 10 14 15 16 17 rings" } } }, count { heavy-atom 22, 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 6 } } }