PC-Compounds ::= { { id { id cid 54705674 }, 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, 39, 40, 41, 42, 43 }, element { o, o, n, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 13, 41, 11, 11, 12, 16, 5, 6, 10, 25, 7, 26, 27, 8, 28, 29, 9, 30, 31, 9, 32, 33, 34, 35, 11, 13, 14, 15, 14, 18, 17, 19, 17, 20, 22, 21, 36, 21, 37, 23, 38, 39, 24, 40, 24, 42, 43 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, double, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 17324, 10, -4 }, { 10127, 10, -4 }, { -7647, 10, -4 }, { 29646, 10, -4 }, { 33865, 10, -4 }, { 3385, 10, -3 }, { 48809, 10, -4 }, { 48795, 10, -4 }, { 52943, 10, -4 }, { 14875, 10, -4 }, { 6105, 10, -4 }, { -12459, 10, -4 }, { 9736, 10, -4 }, { -478, 10, -3 }, { -26291, 10, -4 }, { -18331, 10, -4 }, { -30079, 10, -4 }, { -11834, 10, -4 }, { -33196, 10, -4 }, { -18783, 10, -4 }, { -25815, 10, -4 }, { -42563, 10, -4 }, { -31278, 10, -4 }, { -43017, 10, -4 }, { 35521, 10, -4 }, { 28508, 10, -4 }, { 31539, 10, -4 }, { 31508, 10, -4 }, { 28497, 10, -4 }, { 54516, 10, -4 }, { 51342, 10, -4 }, { 51319, 10, -4 }, { 54499, 10, -4 }, { 48326, 10, -4 }, { 63796, 10, -4 }, { -6495, 10, -4 }, { -44051, 10, -4 }, { -9761, 10, -4 }, { -3107, 10, -3 }, { -51821, 10, -4 }, { 26696, 10, -4 }, { -318, 10, -2 }, { -52629, 10, -4 } }, y { { -29835, 10, -4 }, { 17981, 10, -4 }, { 3883, 10, -4 }, { -3239, 10, -4 }, { 4394, 10, -4 }, { 4406, 10, -4 }, { 7554, 10, -4 }, { 7561, 10, -4 }, { 15072, 10, -4 }, { -5813, 10, -4 }, { 6461, 10, -4 }, { -9011, 10, -4 }, { -18327, 10, -4 }, { -20671, 10, -4 }, { -8706, 10, -4 }, { 12737, 10, -4 }, { 5057, 10, -4 }, { -32756, 10, -4 }, { -20974, 10, -4 }, { 26787, 10, -4 }, { -32888, 10, -4 }, { 11652, 10, -4 }, { 33057, 10, -4 }, { 25616, 10, -4 }, { -12449, 10, -4 }, { 13859, 10, -4 }, { -1601, 10, -4 }, { -1574, 10, -4 }, { 13876, 10, -4 }, { -1788, 10, -4 }, { 13509, 10, -4 }, { 13521, 10, -4 }, { -1781, 10, -4 }, { 25023, 10, -4 }, { 16583, 10, -4 }, { -42228, 10, -4 }, { -21299, 10, -4 }, { 32805, 10, -4 }, { -42406, 10, -4 }, { 5962, 10, -4 }, { -27913, 10, -4 }, { 43914, 10, -4 }, { 30681, 10, -4 } }, z { { 5, 10, -4 }, { -11, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { -12639, 10, -4 }, { 12634, 10, -4 }, { -12603, 10, -4 }, { 12616, 10, -4 }, { 7, 10, -4 }, { -5, 10, -4 }, { -7, 10, -4 }, { 0, 10, 0 }, { -2, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 3, 10, -4 }, { 62, 10, -4 }, { -13831, 10, -4 }, { -21534, 10, -4 }, { 21535, 10, -4 }, { 13808, 10, -4 }, { -13321, 10, -4 }, { -21448, 10, -4 }, { 2146, 10, -3 }, { 13346, 10, -4 }, { 2, 10, -4 }, { 13, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -3, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { -1328, 10, -4 }, { 2, 10, -4 }, { 6, 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 "0342BE0A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 589708, 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 { 35834, 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 { "10319926 262 18270098211693942272", "10411042 1 17762056940270599811", "10493431 412 18411422770017084425", "10498660 4 18411702088645834340", "10615611 76 17531826756388136700", "10616163 171 18409451422576953614", "10670039 82 18335427889448944068", "10967382 1 17257933694177390087", "1100329 8 18338520862839681801", "11135609 187 18264476309915482701", "11370993 70 18339354146160196977", "12107183 9 18118670034174281850", "12173636 292 18338794520611456021", "12236239 1 17822005463329074440", "12390115 104 18271822180768912681", "12403259 415 18059858419824512912", "12403814 3 17458338645966411053", "12553582 1 18193560193013328275", "12788726 201 18117282668942077434", "13140716 1 18048598419511995411", "138480 1 17113819588190758147", "13965767 371 17969214530558858796", "14178342 30 18336536183831302250", "14508225 48 17982439705821296615", "14739800 52 18048869999749739008", "14767858 380 18339905066738320117", "14790565 3 18124323713894875033", "15042514 8 18336832012900134355", "15196674 1 18410573963734955238", "15961568 22 17763175144160414192", "16087824 20 18411698808567479319", "16752209 62 18337955717925649246", "16945 1 18410574019775310375", "16988056 13 16027586693429514332", "19591789 44 18122347865803070095", "20510252 161 18343023327978014322", "20739085 24 17760110435522449281", "21033650 10 18190767356590729260", "21065201 7 18342178899459874394", "21236236 1 18340486763495889870", "22122407 14 15647052698313845214", "22149856 69 18048903822801857329", "22182313 1 18270420329076359863", "23227448 37 18412263968883640212", "2334 1 17762055836663698279", "23366157 5 18042687200494293482", "23557571 272 18271820063265243548", "23559900 14 18271534122197700364", "2748010 2 18193848045963479143", "283562 15 18337952419127275371", "3091708 16 9198875459486809291", "335352 9 18194401096238966006", "350125 39 18338520841364507617", "394222 165 17971192521611439299", "469060 322 18192452946249316059", "5048184 11 18337395941589095268", "5104073 3 18192436260496660353", "5265222 85 18269843189710983358", "633830 44 17841430332924506437", "7064713 232 18335415751618553796", "7097593 13 17898547814556673482", "7808743 9 18409449206796055984", "84936 182 17840298926526634081", "9709674 26 18343585139928814342", "9862522 239 17822842079128227677", "9981440 41 18335419049879170043" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47719, 10, -2 }, { 942, 10, -2 }, { 39, 10, -1 }, { 88, 10, -2 }, { 9, 10, 0 }, { 13, 10, -1 }, { 0, 10, 0 }, { -578, 10, -2 }, { 0, 10, 0 }, { -474, 10, -2 }, { 0, 10, 0 }, { 114, 10, -2 }, { -16, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1082355, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2483, 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 "2011.09.13" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.53", "10 -0.12", "11 0.56", "12 -0.15", "13 0.05", "14 0.03", "16 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 0.29", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.14", "40 0.15", "41 0.45", "42 0.15", "43 0.15" } }, { 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 { 22, 10, -1 } }, { 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 1 donor", "1 2 acceptor", "5 3 12 15 16 17 rings", "6 12 14 15 18 19 21 rings", "6 16 17 20 22 23 24 rings", "6 3 10 11 12 13 14 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 24, 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 } } }