PC-Compounds ::= { { id { id cid 24689999 }, 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 }, element { o, o, n, 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, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14 }, aid2 { 15, 3, 26, 15, 25, 6, 7, 11, 7, 8, 9, 10, 12, 16, 15, 17, 18, 10, 19, 20, 13, 21, 14, 22, 14, 23, 24 }, order { double, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { -28579, 10, -4 }, { -50402, 10, -4 }, { -41214, 10, -4 }, { 15418, 10, -4 }, { -7226, 10, -4 }, { 18951, 10, -4 }, { 2288, 10, -4 }, { -2113, 10, -3 }, { -3752, 10, -4 }, { 9247, 10, -4 }, { 25121, 10, -4 }, { 32083, 10, -4 }, { 3812, 10, -3 }, { 41594, 10, -4 }, { -3052, 10, -3 }, { -526, 10, -4 }, { -25135, 10, -4 }, { -21096, 10, -4 }, { -1108, 10, -3 }, { 11737, 10, -4 }, { 22629, 10, -4 }, { 35022, 10, -4 }, { 4553, 10, -3 }, { 51716, 10, -4 }, { -43743, 10, -4 }, { -4707, 10, -3 } }, y { { -14334, 10, -4 }, { 11, 10, -2 }, { 3988, 10, -4 }, { -5149, 10, -4 }, { 2364, 10, -4 }, { 8048, 10, -4 }, { -7826, 10, -4 }, { -651, 10, -4 }, { 15342, 10, -4 }, { 18181, 10, -4 }, { -15285, 10, -4 }, { 10724, 10, -4 }, { -12447, 10, -4 }, { 531, 10, -4 }, { -4586, 10, -4 }, { -17954, 10, -4 }, { 7926, 10, -4 }, { -8936, 10, -4 }, { 2336, 10, -3 }, { 28398, 10, -4 }, { -25503, 10, -4 }, { 20795, 10, -4 }, { -20376, 10, -4 }, { 2734, 10, -4 }, { 11336, 10, -4 }, { 6933, 10, -4 } }, z { { -6818, 10, -4 }, { -10827, 10, -4 }, { -65, 10, -3 }, { 2464, 10, -4 }, { 7222, 10, -4 }, { -1228, 10, -4 }, { 6664, 10, -4 }, { 11706, 10, -4 }, { 3593, 10, -4 }, { -607, 10, -4 }, { 1841, 10, -4 }, { -5428, 10, -4 }, { -2355, 10, -4 }, { -598, 10, -3 }, { 401, 10, -4 }, { 9504, 10, -4 }, { 17261, 10, -4 }, { 18909, 10, -4 }, { 3967, 10, -4 }, { -3402, 10, -4 }, { 4628, 10, -4 }, { -8311, 10, -4 }, { -279, 10, -3 }, { -9246, 10, -4 }, { 5857, 10, -4 }, { -17855, 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 "0178BD4F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 395263, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20324, 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 16154531096682622685", "11401426 45 18409727383026451568", "11471102 20 18334579044675671516", "11769659 78 18272935994705992162", "12390115 104 9581503354470277618", "13549 16 18261109669022890001", "13571099 22 18409732867351509368", "13760787 5 18335999596460905760", "14251717 144 18411140238341060874", "14289901 80 14979965761032191458", "14576447 43 18271240637590824063", "14911166 2 18261117378478487442", "14943859 89 14345798253225442721", "14993402 34 18272938232109711718", "15757776 16 18409450280447825906", "16945 1 18262536874071135984", "1798214 20 18343862221053695799", "18186145 218 17458061573151771963", "19862831 5 18260832591849941595", "200 152 18343865493808128288", "20201158 50 18260275148340031946", "20645477 70 18409170986913919206", "21029758 11 18412548721410962584", "21119208 17 18412544314594681431", "21267235 1 18339936943057324762", "21501502 16 18192441779418754752", "21501925 9 18335981978953359746", "21637258 2 16415206616320409678", "221357 26 18334563626249975381", "221490 88 18120944059773862275", "22485316 2 18272369788871954732", "23402539 116 18410290316063806206", "23402655 69 18408045099923289364", "23559900 14 18337394937358006480", "25 1 17894627037558771595", "2748010 2 17759543444315493160", "2871803 45 18335424526268056614", "3286 77 17274818013681814418", "4028521 119 17530955853142789221", "4072396 5 18115010971019299776", "42 15 11024110944971984719", "57096353 35 18337409192079993084", "581208 293 18411141368175948696", "93112 12 18410009974784251871" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29197, 10, -2 }, { 807, 10, -2 }, { 159, 10, -2 }, { 91, 10, -2 }, { 554, 10, -2 }, { 2, 10, -1 }, { -3, 10, -2 }, { -135, 10, -2 }, { 29, 10, -1 }, { -83, 10, -2 }, { 4, 10, -2 }, { 52, 10, -2 }, { -4, 10, -2 }, { -27, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 63006, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1608, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 10, 3, 7, 6, 9, 4, 2, 5, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.57", "16 0.15", "19 0.15", "2 -0.44", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.37", "26 0.4", "3 -0.39", "5 -0.14", "7 -0.15", "8 0.2", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "4", "1 1 acceptor", "1 3 donor", "6 4 5 6 7 9 10 rings", "6 4 6 11 12 13 14 rings" } } }, count { heavy-atom 15, 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 3 } } }