PC-Compounds ::= { { id { id cid 61102035 }, 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 }, element { s, f, f, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 20, 20, 20, 21, 21, 21 }, aid2 { 8, 20, 14, 19, 10, 7, 10, 22, 15, 34, 35, 8, 11, 13, 10, 12, 14, 16, 23, 15, 24, 17, 25, 18, 19, 17, 26, 27, 19, 28, 21, 29, 30, 31, 32, 33 }, order { single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, double, double, single, single, single, single, 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, 35 }, conformers { { x { { -26853, 10, -4 }, { 7274, 10, -4 }, { 53736, 10, -4 }, { 2809, 10, -4 }, { -7424, 10, -4 }, { 51662, 10, -4 }, { -21171, 10, -4 }, { -3095, 10, -3 }, { 16605, 10, -4 }, { 3527, 10, -4 }, { -24829, 10, -4 }, { 27799, 10, -4 }, { -44385, 10, -4 }, { 17965, 10, -4 }, { 40355, 10, -4 }, { -38263, 10, -4 }, { -48042, 10, -4 }, { 30521, 10, -4 }, { 41716, 10, -4 }, { -27631, 10, -4 }, { -2442, 10, -3 }, { -5547, 10, -4 }, { -17992, 10, -4 }, { 26819, 10, -4 }, { -52173, 10, -4 }, { -41131, 10, -4 }, { -58502, 10, -4 }, { 31578, 10, -4 }, { -37663, 10, -4 }, { -2048, 10, -3 }, { -24925, 10, -4 }, { -31558, 10, -4 }, { -14321, 10, -4 }, { 50678, 10, -4 }, { 60762, 10, -4 } }, y { { 1845, 10, -3 }, { 15885, 10, -4 }, { 12313, 10, -4 }, { -23546, 10, -4 }, { -3733, 10, -4 }, { -15204, 10, -4 }, { -7149, 10, -4 }, { 1897, 10, -4 }, { -5473, 10, -4 }, { -11733, 10, -4 }, { -1995, 10, -3 }, { -13268, 10, -4 }, { -1855, 10, -4 }, { 8296, 10, -4 }, { -7299, 10, -4 }, { -23703, 10, -4 }, { -14655, 10, -4 }, { 14267, 10, -4 }, { 6471, 10, -4 }, { 27672, 10, -4 }, { 42317, 10, -4 }, { 5729, 10, -4 }, { -27565, 10, -4 }, { -24005, 10, -4 }, { 5037, 10, -4 }, { -3366, 10, -3 }, { -17577, 10, -4 }, { 24985, 10, -4 }, { 26712, 10, -4 }, { 2339, 10, -3 }, { 47778, 10, -4 }, { 46967, 10, -4 }, { 43627, 10, -4 }, { -25185, 10, -4 }, { -10869, 10, -4 } }, z { { -106, 10, -2 }, { 6043, 10, -4 }, { -1851, 10, -4 }, { 6392, 10, -4 }, { -913, 10, -4 }, { -55, 10, -2 }, { -1019, 10, -4 }, { -5157, 10, -4 }, { 1468, 10, -4 }, { 2637, 10, -4 }, { 3152, 10, -4 }, { -1442, 10, -4 }, { -5124, 10, -4 }, { 3246, 10, -4 }, { -2571, 10, -4 }, { 3181, 10, -4 }, { -954, 10, -4 }, { 2115, 10, -4 }, { -792, 10, -4 }, { 4996, 10, -4 }, { 2693, 10, -4 }, { -4147, 10, -4 }, { 6577, 10, -4 }, { -2898, 10, -4 }, { -8301, 10, -4 }, { 644, 10, -3 }, { -923, 10, -4 }, { 3499, 10, -4 }, { 927, 10, -3 }, { 12094, 10, -4 }, { 12171, 10, -4 }, { -419, 10, -3 }, { -1344, 10, -4 }, { -6803, 10, -4 }, { -633, 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 "03A457D300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 686249, 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 { 35521, 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 18113888347708475229", "10670039 82 18262252079275006516", "12107183 9 17758952624076792866", "12403259 226 18270958054638924233", "12788726 201 18334849520483867313", "12916748 109 18334859441520781810", "12954195 1 18339648836592885574", "138480 1 15745007768721816777", "14251751 93 18410288077768491031", "14341114 176 18335707143357837023", "14363568 33 17470466478427986905", "14790565 3 17764030164674787969", "15196674 1 18410572885650372892", "17844677 252 18409737248698205798", "19930381 70 17906729555361889409", "200 152 17918276488868884947", "20510252 161 18408600375250031723", "20645477 70 18202852045868764982", "21267235 1 18411145739856933726", "21279426 13 18268712702262194918", "221357 26 18342736321125611205", "221490 88 18412546526724469376", "22182937 141 18269277859459885289", "2297311 6 18337962276319501063", "23402539 116 18263917898734489230", "23557571 272 18410014355650894151", "23559900 14 18409441522550410979", "23845131 108 17759532071770159945", "2871803 45 18335131016560984383", "3004659 81 18260548918842135358", "350125 39 18410296912727572801", "4028521 119 18187354433600976111", "4214541 1 18409448059480105622", "5048184 11 18122060893168623953", "5104073 3 18340764862902561344", "5281201 14 18413112762259320174", "9709674 26 18342741762828323310" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40564, 10, -2 }, { 1052, 10, -2 }, { 351, 10, -2 }, { 78, 10, -2 }, { 742, 10, -2 }, { 327, 10, -2 }, { -7, 10, -2 }, { -148, 10, -2 }, { -151, 10, -2 }, { -389, 10, -2 }, { 62, 10, -2 }, { -25, 10, -2 }, { 13, 10, -2 }, { 36, 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 { 85241, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 232, 10, 0 } } } } }, 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, 38, 23, 37, 17, 30, 39, 14, 3, 10, 26, 33, 18, 22, 6, 11, 40, 20, 36, 34, 5, 28, 24, 12, 13, 27, 4, 31, 19, 7, 35, 32, 25, 29, 21, 2, 16, 9, 8, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.33", "10 0.54", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.19", "15 0.1", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.19", "2 -0.19", "20 0.23", "22 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.19", "34 0.4", "35 0.4", "4 -0.57", "5 -0.55", "6 -0.9", "7 0.12", "8 0.1", "9 0.09" } }, { 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 { 5, 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 21 hydrophobe", "1 4 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "6 7 8 11 13 16 17 rings", "6 9 12 14 15 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 2 } } }