PC-Compound ::= { id { id cid 53558289 }, 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 { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 9, 6, 9, 21, 7, 8, 10, 34, 35, 7, 10, 12, 8, 11, 9, 15, 17, 13, 22, 14, 23, 16, 19, 18, 20, 16, 24, 25, 18, 26, 27, 28, 29, 30, 31, 32, 33 }, order { double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, 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 { { -727, 10, -3 }, { 1439, 10, -3 }, { 4169, 10, -4 }, { -16376, 10, -4 }, { -18622, 10, -4 }, { 23201, 10, -4 }, { -4085, 10, -4 }, { 17965, 10, -4 }, { 766, 10, -4 }, { -24325, 10, -4 }, { 36964, 10, -4 }, { -26646, 10, -4 }, { 45643, 10, -4 }, { -40375, 10, -4 }, { 26776, 10, -4 }, { 40557, 10, -4 }, { -38054, 10, -4 }, { -46078, 10, -4 }, { 60363, 10, -4 }, { -48963, 10, -4 }, { 18225, 10, -4 }, { 40883, 10, -4 }, { -22228, 10, -4 }, { 22954, 10, -4 }, { 47221, 10, -4 }, { -42629, 10, -4 }, { -56763, 10, -4 }, { 63425, 10, -4 }, { 63284, 10, -4 }, { 65897, 10, -4 }, { -57755, 10, -4 }, { -43492, 10, -4 }, { -52341, 10, -4 }, { -20691, 10, -4 }, { -6406, 10, -4 } }, y { { -22059, 10, -4 }, { -16238, 10, -4 }, { 7729, 10, -4 }, { 21522, 10, -4 }, { 146, 10, -3 }, { -6622, 10, -4 }, { -1235, 10, -4 }, { 5304, 10, -4 }, { -14276, 10, -4 }, { 1251, 10, -3 }, { -8969, 10, -4 }, { -7319, 10, -4 }, { 763, 10, -4 }, { -5048, 10, -4 }, { 14995, 10, -4 }, { 12738, 10, -4 }, { 14784, 10, -4 }, { 6004, 10, -4 }, { -1622, 10, -4 }, { -14421, 10, -4 }, { -24834, 10, -4 }, { -1832, 10, -3 }, { -1592, 10, -3 }, { 24368, 10, -4 }, { 20399, 10, -4 }, { 23355, 10, -4 }, { 7874, 10, -4 }, { -6673, 10, -4 }, { -7819, 10, -4 }, { 7794, 10, -4 }, { -9303, 10, -4 }, { -1862, 10, -3 }, { -22628, 10, -4 }, { 29482, 10, -4 }, { 20101, 10, -4 } }, z { { -12275, 10, -4 }, { -7069, 10, -4 }, { 327, 10, -3 }, { -14117, 10, -4 }, { -371, 10, -4 }, { -2062, 10, -4 }, { -121, 10, -3 }, { 2926, 10, -4 }, { -7338, 10, -4 }, { -6687, 10, -4 }, { -2218, 10, -4 }, { 6916, 10, -4 }, { 2697, 10, -4 }, { 7885, 10, -4 }, { 783, 10, -3 }, { 7713, 10, -4 }, { -5718, 10, -4 }, { 1569, 10, -4 }, { 2578, 10, -4 }, { 15682, 10, -4 }, { -10889, 10, -4 }, { -6146, 10, -4 }, { 11898, 10, -4 }, { 118, 10, -2 }, { 11593, 10, -4 }, { -10594, 10, -4 }, { 2235, 10, -4 }, { 11792, 10, -4 }, { -5969, 10, -4 }, { 1741, 10, -4 }, { 19743, 10, -4 }, { 24192, 10, -4 }, { 9277, 10, -4 }, { -18627, 10, -4 }, { -14983, 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 "03313C1100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 718446, 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 { 40627, 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 18337663226890672456", "11578080 2 16083321143819970390", "12236239 1 15357701881480378689", "12403259 118 18259697921625629532", "12403259 415 18342734135378057008", "12403814 3 18410569613312619871", "12507557 5 18343584044527544129", "12507560 40 18408321111764961432", "12596602 18 16515688874679466928", "13140716 1 18058723753736418858", "13214271 11 18335419058980345893", "13583140 156 17677591147085299580", "13675066 3 18410291432496664946", "14289901 80 17458068127266629824", "14341114 176 18259990392029562016", "15099037 37 18187367649278434787", "15196674 1 18201432640601856426", "15219456 202 18411700954911338885", "15295992 7 16701454709892664074", "15309172 13 18131071536902103679", "16988056 13 13928874074006988029", "1813 80 14129343919026477570", "18186145 218 17704070711629484312", "18222031 100 14562807789726793154", "19433438 28 18334293184331825040", "19489759 90 17603302652903141059", "200 152 17775277249513542565", "20261772 1 18340769346284129542", "204376 136 18059856181392378983", "20645477 56 18270950349895096872", "20645477 70 17987794099197977646", "21033648 29 18272072890763195408", "21065201 7 17822008666430405985", "21267235 1 18272097055214286886", "21682296 61 17986681363767259078", "22079108 93 17203046395735942635", "22122407 14 17131567097891235121", "22182313 1 18340770321542250204", "22224240 67 18131355232867867803", "22854114 59 18343586247956328595", "2297311 6 18114189622236500188", "23402539 116 17821444668832063831", "23557571 272 18114747040609778101", "23559900 14 17969507004604033534", "23569943 247 16413810184961565750", "335352 9 18202280304311765916", "350125 39 17986105438252905710", "5104073 3 18337391526320186571", "602551 16 17603591862752286722", "69090 78 18201431506245395166", "7495541 125 18260269672446886848", "81228 2 17622416738680851655" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39078, 10, -2 }, { 1113, 10, -2 }, { 186, 10, -2 }, { 11, 10, -1 }, { 459, 10, -2 }, { 3, 10, -2 }, { 2, 10, -2 }, { 14, 10, -2 }, { 341, 10, -2 }, { -85, 10, -2 }, { -45, 10, -2 }, { -72, 10, -2 }, { -11, 10, -2 }, { 161, 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 { 861413, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2096, 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, 4, 5, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "29", "1 -0.57", "10 0.1", "11 -0.15", "12 -0.15", "13 -0.14", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.14", "2 -0.55", "20 0.14", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.63", "34 0.4", "35 0.4", "4 -0.9", "5 0.09", "6 0.12", "7 0.36", "8 0.18", "9 0.63" } }, { 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 { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "8", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 2 3 6 7 8 9 rings", "6 5 10 12 14 17 18 rings", "6 6 8 11 13 15 16 rings" } } }, count { heavy-atom 20, 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 188 } }