PC-Compounds ::= { { id { id cid 3163413 }, 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, 38 }, element { cl, s, o, o, n, n, n, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 18, 23, 26, 13, 22, 11, 13, 27, 9, 12, 10, 22, 30, 9, 10, 14, 13, 15, 12, 16, 17, 18, 28, 19, 29, 20, 31, 21, 32, 19, 33, 21, 34, 35, 23, 24, 25, 36, 26, 37, 38 }, order { single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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, 36, 37, 38 }, conformers { { x { { -17077, 10, -4 }, { -8307, 10, -4 }, { 6409, 10, -4 }, { -39219, 10, -4 }, { 24716, 10, -4 }, { 15327, 10, -4 }, { -16662, 10, -4 }, { -4703, 10, -4 }, { 824, 10, -3 }, { -16574, 10, -4 }, { 32202, 10, -4 }, { 27459, 10, -4 }, { 12915, 10, -4 }, { -4843, 10, -4 }, { -2861, 10, -3 }, { 44244, 10, -4 }, { 35007, 10, -4 }, { -16878, 10, -4 }, { -28762, 10, -4 }, { 51674, 10, -4 }, { 47067, 10, -4 }, { -27645, 10, -4 }, { -24429, 10, -4 }, { -32972, 10, -4 }, { -26031, 10, -4 }, { -12549, 10, -4 }, { 28283, 10, -4 }, { 4439, 10, -4 }, { -3827, 10, -3 }, { -7613, 10, -4 }, { 47909, 10, -4 }, { 31525, 10, -4 }, { -38207, 10, -4 }, { 61055, 10, -4 }, { 52858, 10, -4 }, { -43621, 10, -4 }, { -30688, 10, -4 }, { -4987, 10, -4 } }, y { { 55989, 10, -4 }, { -30271, 10, -4 }, { 1224, 10, -3 }, { -804, 10, -3 }, { 121, 10, -3 }, { 7988, 10, -4 }, { -3048, 10, -4 }, { 18092, 10, -4 }, { 11214, 10, -4 }, { 10919, 10, -4 }, { -2384, 10, -4 }, { 1178, 10, -4 }, { 8231, 10, -4 }, { 32022, 10, -4 }, { 17689, 10, -4 }, { -9287, 10, -4 }, { -2289, 10, -4 }, { 38793, 10, -4 }, { 31627, 10, -4 }, { -12687, 10, -4 }, { -9187, 10, -4 }, { -11774, 10, -4 }, { -26078, 10, -4 }, { -36497, 10, -4 }, { -48792, 10, -4 }, { -46857, 10, -4 }, { -1206, 10, -4 }, { 37586, 10, -4 }, { 13026, 10, -4 }, { -7443, 10, -4 }, { -12023, 10, -4 }, { 347, 10, -4 }, { 36786, 10, -4 }, { -18052, 10, -4 }, { -11839, 10, -4 }, { -35719, 10, -4 }, { -58561, 10, -4 }, { -5439, 10, -3 } }, z { { -3317, 10, -4 }, { 2068, 10, -4 }, { 25679, 10, -4 }, { -4022, 10, -4 }, { 17116, 10, -4 }, { -8412, 10, -4 }, { -1019, 10, -4 }, { -127, 10, -4 }, { 1976, 10, -4 }, { -1538, 10, -4 }, { 5882, 10, -4 }, { -6741, 10, -4 }, { 16133, 10, -4 }, { -673, 10, -4 }, { -3498, 10, -4 }, { 7397, 10, -4 }, { -17993, 10, -4 }, { -2634, 10, -4 }, { -4047, 10, -4 }, { -3891, 10, -4 }, { -16578, 10, -4 }, { -2242, 10, -4 }, { -812, 10, -4 }, { -1531, 10, -4 }, { 38, 10, -3 }, { 2441, 10, -4 }, { 26315, 10, -4 }, { 437, 10, -4 }, { -469, 10, -3 }, { 47, 10, -3 }, { 17253, 10, -4 }, { -27951, 10, -4 }, { -5581, 10, -4 }, { -281, 10, -3 }, { -25376, 10, -4 }, { -3306, 10, -4 }, { 249, 10, -4 }, { 4148, 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 "0030451500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 773189, 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 { 45703, 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 { "10190108 129 18196665008462130953", "107951 10 18053667979637658013", "11049842 53 17256232758099950760", "11488393 25 17182795792259555768", "11582403 64 16045262717124122432", "12156800 1 11188650601211259187", "12523318 42 18339626851425522002", "12553582 1 18264772228154617635", "12788726 201 18261406554284190982", "12990986 174 18338233881472272062", "13617811 41 18263362487097980493", "13785724 45 18051147074865796663", "138480 1 16320620840087560551", "14251757 5 18409177609874562414", "14363568 33 17327483804245020994", "14866123 147 18412832374210522235", "15439362 3 17038945040788355052", "15463212 79 18115309969193669312", "15664445 248 17617101751011426180", "15927050 60 17837204875579191205", "16752209 62 18335692811073082095", "167882 2 17112130738288647253", "17974551 9 17059789921846082731", "20028762 73 18272085029395204559", "20600515 1 18196067045312411217", "20775530 9 17982178012789172278", "21133410 32 15505486324885245602", "21421861 104 17326893384239703723", "22849339 104 18267883708558844070", "23559900 14 17763179546369621063", "24771750 20 17112982859900414037", "3027735 51 18269835316134148439", "314173 41 17977104887776714271", "4280585 95 18192989542283317300", "5265222 85 18194692458462299174", "5385378 56 17403465070136202777", "563151 74 16270227396250976995", "602551 16 18339637850630836834", "613672 6 18051392243945598327", "70634741 139 18270414806755875750", "9981440 41 17975981960055598233" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51411, 10, -2 }, { 782, 10, -2 }, { 711, 10, -2 }, { 134, 10, -2 }, { 1062, 10, -2 }, { 334, 10, -2 }, { -47, 10, -2 }, { 79, 10, -2 }, { 227, 10, -2 }, { -1148, 10, -2 }, { 34, 10, -2 }, { 154, 10, -2 }, { -41, 10, -2 }, { 44, 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 { 1121956, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2797, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 18, 16, 21, 24, 4, 17, 20, 9, 10, 8, 15, 19, 2, 22, 3, 12, 6, 13, 7, 14, 11, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.18", "10 0.12", "11 0.12", "12 0.18", "13 0.63", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.71", "23 -0.05", "24 -0.15", "25 -0.15", "26 -0.11", "27 0.37", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.55", "6 -0.63", "7 -0.55", "8 0.09", "9 0.36" } }, { 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "5 2 23 24 25 26 rings", "6 11 12 16 17 20 21 rings", "6 5 6 9 11 12 13 rings", "6 8 10 14 15 18 19 rings" } } }, count { heavy-atom 26, 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 8 } } }