PC-Compounds ::= { { id { id cid 69821521 }, 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 }, element { cl, cl, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 9, 12, 10, 7, 7, 10, 13, 21, 11, 9, 10, 12, 11, 14, 15, 16, 17, 15, 22, 23, 18, 24, 19, 25, 20, 26, 20, 27, 28 }, order { single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -12176, 10, -4 }, { -2585, 10, -4 }, { 8197, 10, -4 }, { -46996, 10, -4 }, { -41666, 10, -4 }, { 13941, 10, -4 }, { -40342, 10, -4 }, { -8772, 10, -4 }, { -1765, 10, -3 }, { 5166, 10, -4 }, { -30932, 10, -4 }, { -13175, 10, -4 }, { 2781, 10, -3 }, { -35336, 10, -4 }, { -26457, 10, -4 }, { 34293, 10, -4 }, { 34979, 10, -4 }, { 47948, 10, -4 }, { 48633, 10, -4 }, { 55118, 10, -4 }, { 9996, 10, -4 }, { -45658, 10, -4 }, { -30052, 10, -4 }, { 29439, 10, -4 }, { 30048, 10, -4 }, { 53009, 10, -4 }, { 54217, 10, -4 }, { 65749, 10, -4 } }, y { { -19925, 10, -4 }, { 32821, 10, -4 }, { 6215, 10, -4 }, { -15209, 10, -4 }, { -19927, 10, -4 }, { 94, 10, -3 }, { -13035, 10, -4 }, { 6548, 10, -4 }, { -421, 10, -3 }, { 4661, 10, -4 }, { -2345, 10, -4 }, { 1917, 10, -3 }, { -1797, 10, -4 }, { 10278, 10, -4 }, { 21035, 10, -4 }, { -89, 10, -3 }, { -5411, 10, -4 }, { -3595, 10, -4 }, { -8116, 10, -4 }, { -7206, 10, -4 }, { 5, 10, -4 }, { 11899, 10, -4 }, { 30806, 10, -4 }, { 1838, 10, -4 }, { -6157, 10, -4 }, { -2892, 10, -4 }, { -1093, 10, -3 }, { -9311, 10, -4 } }, z { { -7431, 10, -4 }, { 2027, 10, -4 }, { -18201, 10, -4 }, { -9011, 10, -4 }, { 11755, 10, -4 }, { 3931, 10, -4 }, { 1377, 10, -4 }, { -2292, 10, -4 }, { -2443, 10, -4 }, { -6302, 10, -4 }, { 1391, 10, -4 }, { 1693, 10, -4 }, { 3012, 10, -4 }, { 5373, 10, -4 }, { 5527, 10, -4 }, { -9306, 10, -4 }, { 14418, 10, -4 }, { -10216, 10, -4 }, { 13508, 10, -4 }, { 119, 10, -3 }, { 1327, 10, -3 }, { 8385, 10, -4 }, { 8654, 10, -4 }, { -18567, 10, -4 }, { 24076, 10, -4 }, { -19801, 10, -4 }, { 22388, 10, -4 }, { 482, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0429645100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 686409, 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 { 35603, 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 { "10912923 1 18113903732676864112", "11045515 52 17022619771264214276", "11046707 91 18333448742110826441", "11315181 36 18259985968482083864", "11370993 144 16701472155875480123", "11578080 2 17823675603505585916", "12236239 1 17967540042678744956", "12553582 1 18339637935997835574", "12596602 18 18259704506495815792", "12616971 3 17385734547552615332", "12633257 1 17346321552169045299", "12788726 201 18336275599638627850", "13583140 156 17774143605791078318", "13675066 3 17489866021143683076", "13760787 5 16877668937550680084", "13862211 1 18341890844567373463", "14178342 30 17987256472962395057", "14420673 8 17836084468999836630", "15099037 37 18271810103230977997", "17804303 29 18344145899243140721", "18222031 100 18271802470973664999", "200 152 16587743110105573940", "20028762 73 17916302930201813759", "20281475 54 18041837316696988994", "20645477 70 15068625933974609464", "21033648 29 16701443581748126432", "21065201 7 18270684134994775806", "21452121 71 18261398892073402849", "21650355 55 18411980239370865361", "22079108 93 14261346994358211303", "22182313 1 17987255347675598207", "22646028 1 17967250880153445746", "2297311 6 18272380750145517532", "23366157 5 18045507670852026133", "23402539 116 18201994426481964949", "23557571 272 18058742298914988741", "23559900 14 18410003368813827688", "2838139 119 13757526461639629803", "3009799 131 18269253760761929973", "312423 11 18334586758495262900", "314173 85 18343304777401146739", "474 4 17460327766187395932", "5104073 3 18413392055055346672", "573450 72 18261954046740036912", "57724786 102 15482668031150553858", "602551 16 18343581850369123542", "633830 44 13183022925843328188", "7970288 3 18337952406322046811", "8863177 126 17681003091324585907", "90316 7 18338235959830482393" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38776, 10, -2 }, { 1056, 10, -2 }, { 238, 10, -2 }, { 122, 10, -2 }, { 811, 10, -2 }, { 136, 10, -2 }, { -2, 10, -2 }, { -515, 10, -2 }, { 182, 10, -2 }, { -314, 10, -2 }, { 15, 10, -2 }, { 89, 10, -2 }, { -23, 10, -2 }, { -42, 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 { 819339, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2185, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 6, 8, 7, 10, 3, 1, 5, 4, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "10 0.54", "11 0.13", "12 0.18", "13 0.12", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "4 -0.52", "5 -0.52", "6 -0.55", "7 0.91", "8 0.09", "9 0.18" } }, { 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "6 13 16 17 18 19 20 rings", "6 8 9 11 12 14 15 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 2 } } }