PC-Compounds ::= { { id { id cid 32342184 }, 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 { cl, s, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24 }, aid2 { 22, 11, 15, 9, 10, 12, 11, 14, 25, 7, 8, 11, 26, 9, 27, 28, 10, 29, 30, 31, 32, 33, 34, 13, 35, 36, 16, 17, 15, 18, 19, 20, 37, 21, 38, 22, 39, 23, 40, 24, 41, 24, 42, 23, 43, 25 }, order { single, single, single, single, single, single, double, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, double, 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, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 71712, 10, -4 }, { 37871, 10, -4 }, { -17045, 10, -4 }, { 28589, 10, -4 }, { -77479, 10, -4 }, { 11338, 10, -4 }, { 644, 10, -3 }, { 1156, 10, -4 }, { -7812, 10, -4 }, { -12908, 10, -4 }, { 25309, 10, -4 }, { -30705, 10, -4 }, { -40915, 10, -4 }, { 42109, 10, -4 }, { 48929, 10, -4 }, { -49884, 10, -4 }, { -41426, 10, -4 }, { 49299, 10, -4 }, { 6265, 10, -3 }, { -59361, 10, -4 }, { -50903, 10, -4 }, { 62962, 10, -4 }, { 69531, 10, -4 }, { -59871, 10, -4 }, { -69588, 10, -4 }, { 11548, 10, -4 }, { 13146, 10, -4 }, { 6735, 10, -4 }, { 1059, 10, -4 }, { 4096, 10, -4 }, { -10956, 10, -4 }, { -7875, 10, -4 }, { -1316, 10, -3 }, { -19705, 10, -4 }, { -32028, 10, -4 }, { -32903, 10, -4 }, { -49598, 10, -4 }, { -34544, 10, -4 }, { 44127, 10, -4 }, { 67843, 10, -4 }, { -66283, 10, -4 }, { -51186, 10, -4 }, { 80163, 10, -4 } }, y { { 3143, 10, -3 }, { -17605, 10, -4 }, { -13941, 10, -4 }, { 275, 10, -3 }, { 29912, 10, -4 }, { -14725, 10, -4 }, { -17339, 10, -4 }, { -5976, 10, -4 }, { -22929, 10, -4 }, { -11969, 10, -4 }, { -8833, 10, -4 }, { -19142, 10, -4 }, { -84, 10, -2 }, { 5109, 10, -4 }, { -4963, 10, -4 }, { -9775, 10, -4 }, { 2911, 10, -4 }, { 16512, 10, -4 }, { -4027, 10, -4 }, { 163, 10, -4 }, { 12848, 10, -4 }, { 17509, 10, -4 }, { 736, 10, -3 }, { 11473, 10, -4 }, { 21649, 10, -4 }, { -24458, 10, -4 }, { -24412, 10, -4 }, { -8049, 10, -4 }, { 4164, 10, -4 }, { -4949, 10, -4 }, { -24049, 10, -4 }, { -32937, 10, -4 }, { -21445, 10, -4 }, { -5051, 10, -4 }, { -277, 10, -2 }, { -22953, 10, -4 }, { -1853, 10, -3 }, { 4094, 10, -4 }, { 24422, 10, -4 }, { -11912, 10, -4 }, { -1052, 10, -4 }, { 216, 10, -2 }, { 814, 10, -3 } }, z { { -755, 10, -3 }, { 9795, 10, -4 }, { -5407, 10, -4 }, { -3042, 10, -4 }, { 6076, 10, -4 }, { 188, 10, -3 }, { -12447, 10, -4 }, { 9358, 10, -4 }, { -1247, 10, -3 }, { 8554, 10, -4 }, { 2193, 10, -4 }, { -6007, 10, -4 }, { -3352, 10, -4 }, { -1003, 10, -4 }, { 589, 10, -3 }, { 7242, 10, -4 }, { -11499, 10, -4 }, { -5201, 10, -4 }, { 8721, 10, -4 }, { 9692, 10, -4 }, { -905, 10, -3 }, { -2417, 10, -4 }, { 4455, 10, -4 }, { 1545, 10, -4 }, { 4045, 10, -4 }, { 7003, 10, -4 }, { -17482, 10, -4 }, { -18298, 10, -4 }, { 5136, 10, -4 }, { 19877, 10, -4 }, { -22919, 10, -4 }, { -7953, 10, -4 }, { 14099, 10, -4 }, { 13663, 10, -4 }, { 748, 10, -4 }, { -16079, 10, -4 }, { 13674, 10, -4 }, { -19827, 10, -4 }, { -10569, 10, -4 }, { 14082, 10, -4 }, { 1799, 10, -3 }, { -15498, 10, -4 }, { 6619, 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 "01ED80A800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 442028, 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 { 35594, 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 18261397754381524347", "105312 117 17704352203723222743", "10554248 39 18059002883075872222", "10693767 8 11383848043363524564", "10740516 88 12975536221856336216", "10883706 163 18262518083711477405", "10906281 52 18130516262102953667", "10939801 23 18336269019776026844", "11475781 23 16917344849278374654", "11646440 116 15429755081592722180", "11963148 33 7853581192634590544", "12035758 1 15502093076981704602", "12166972 35 10159695811284803946", "12236239 1 18341046424037625610", "125118 31 18409449193905769088", "12596602 18 17967531272429354203", "12760667 363 9007059084752835559", "12788726 201 17632018563325264936", "12895837 130 18342457041726573397", "13167372 99 18408038516271038096", "13668630 136 8935000377764457593", "13690498 29 17415270913083256687", "13782708 43 9583525312907576162", "13785724 45 17976249137656776354", "13862211 1 8070025579773160571", "14251764 18 18335699481321031119", "14294032 229 17846215601350930735", "14394314 77 18335142028604859645", "14849402 71 17750522956152818772", "14933364 13 18260830405938545114", "15183329 4 17917712421975741688", "15475509 35 10881403157829184756", "15510800 12 8934715660541924313", "15519825 34 16371303228840300001", "15604295 49 18126841823878708320", "1577012 14 18411416250388422534", "15840311 113 18261958444876095631", "16110190 28 18260267464649100269", "16989713 51 17273686754215593023", "16994733 274 18335979852433248528", "19958102 18 13110967539255151428", "2026 5 10303819769742147381", "20281389 69 18408601491414085842", "20526848 3 18412545396952950137", "20621476 66 18412825776623173659", "20691028 202 18341045302339089401", "21130935 74 17967252009588252274", "21298829 104 18336265751711855972", "21521239 73 11887954350362927788", "21585482 111 18261111850698309956", "21623969 137 11097848584430066880", "22122407 14 18261966257290205888", "23081809 10 18340475759985382662", "23559900 14 15625936607973839986", "249057 25 17895760737168773071", "270888 7 18341613690263815831", "2748736 6 18272929401968252341", "2838139 119 18342168994542655485", "312425 54 17167865253341269923", "3663271 9 17967812756133350883", "393628 194 18341895152662684021", "397830 11 17968387813626141715", "406291 66 8862943870501708177", "4073 2 17967818296678423842", "4340502 62 17095520691258638378", "465052 167 11530487718056645522", "5104073 3 17676201394474103338", "5470011 282 12175608599564689393", "5718773 13 8213846073712477329", "59682541 35 17530972393209623489", "59682541 52 16415490316079740734", "6328613 192 18411417336392851056", "636775 72 18194962079197988536", "8863177 126 10881698917687636989" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50526, 10, -2 }, { 2277, 10, -2 }, { 288, 10, -2 }, { 114, 10, -2 }, { 295, 10, -2 }, { 17, 10, -1 }, { 11, 10, -2 }, { 2169, 10, -2 }, { -321, 10, -2 }, { 25, 10, -2 }, { 41, 10, -2 }, { 37, 10, -2 }, { -27, 10, -2 }, { -204, 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 { 1074507, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2827, 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, 21, 14, 29, 20, 38, 17, 25, 32, 26, 36, 19, 30, 28, 34, 9, 31, 18, 24, 22, 33, 27, 37, 23, 35, 3, 15, 8, 12, 5, 7, 4, 16, 13, 10, 11, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "10 0.27", "11 0.2", "12 0.41", "13 -0.14", "14 0.23", "15 0.04", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.18", "23 -0.15", "24 0.07", "25 0.48", "3 -0.81", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.56", "6 0.18", "9 0.27" } }, { 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 { 42, 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 3 cation", "1 4 acceptor", "1 5 acceptor", "5 2 4 11 14 15 rings", "6 13 16 17 20 21 24 rings", "6 14 15 18 19 22 23 rings", "6 3 6 7 8 9 10 rings" } } }, count { heavy-atom 25, 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 1 } } }