PC-Compounds ::= { { id { id cid 24790601 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { o, n, n, n, n, n, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 16, 7, 11, 12, 9, 13, 16, 14, 15, 17, 6, 18, 24, 27, 8, 9, 30, 10, 31, 32, 33, 34, 13, 35, 36, 14, 37, 38, 15, 39, 40, 41, 42, 43, 44, 45, 46, 18, 19, 20, 47, 48, 21, 22, 23, 49, 25, 50, 51, 52, 53, 25, 54, 26, 28, 55, 27, 56, 29, 57, 58, 59, 60, 61, 62 }, order { double, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 8, bottom 9, below 30, parity any, type tetrahedral } }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -2981, 10, -3 }, { 15194, 10, -4 }, { -2218, 10, -3 }, { 41087, 10, -4 }, { -55263, 10, -4 }, { -64068, 10, -4 }, { 1571, 10, -4 }, { -176, 10, -4 }, { -8499, 10, -4 }, { -14648, 10, -4 }, { 16873, 10, -4 }, { 24918, 10, -4 }, { -24409, 10, -4 }, { 30943, 10, -4 }, { 39262, 10, -4 }, { -31929, 10, -4 }, { 53967, 10, -4 }, { -45836, 10, -4 }, { 57419, 10, -4 }, { 63405, 10, -4 }, { 70308, 10, -4 }, { 47515, 10, -4 }, { 76295, 10, -4 }, { -56083, 10, -4 }, { 79745, 10, -4 }, { -66119, 10, -4 }, { -70672, 10, -4 }, { -47403, 10, -4 }, { -81408, 10, -4 }, { -453, 10, -4 }, { 2622, 10, -4 }, { 5945, 10, -4 }, { -6677, 10, -4 }, { -8195, 10, -4 }, { -16925, 10, -4 }, { -1591, 10, -3 }, { 10285, 10, -4 }, { 14904, 10, -4 }, { 23292, 10, -4 }, { 24381, 10, -4 }, { -22926, 10, -4 }, { -34631, 10, -4 }, { 32048, 10, -4 }, { 32337, 10, -4 }, { 41548, 10, -4 }, { 46154, 10, -4 }, { -49757, 10, -4 }, { -4612, 10, -3 }, { 6088, 10, -3 }, { 73161, 10, -4 }, { 52245, 10, -4 }, { 42849, 10, -4 }, { 39746, 10, -4 }, { 83639, 10, -4 }, { 89778, 10, -4 }, { -6962, 10, -3 }, { -50615, 10, -4 }, { -37006, 10, -4 }, { -47788, 10, -4 }, { -85883, 10, -4 }, { -89364, 10, -4 }, { -77525, 10, -4 } }, y { { -7953, 10, -4 }, { 12624, 10, -4 }, { 13956, 10, -4 }, { 604, 10, -4 }, { -3141, 10, -4 }, { -4527, 10, -4 }, { 15348, 10, -4 }, { 30362, 10, -4 }, { 10461, 10, -4 }, { 33541, 10, -4 }, { -1654, 10, -4 }, { 16776, 10, -4 }, { 2826, 10, -3 }, { -4542, 10, -4 }, { 14494, 10, -4 }, { 4018, 10, -4 }, { -4823, 10, -4 }, { 8486, 10, -4 }, { -15978, 10, -4 }, { 1056, 10, -4 }, { -21253, 10, -4 }, { -22478, 10, -4 }, { -4218, 10, -4 }, { -12959, 10, -4 }, { -15372, 10, -4 }, { -21354, 10, -4 }, { -15669, 10, -4 }, { -13426, 10, -4 }, { -2064, 10, -3 }, { 10007, 10, -4 }, { 36186, 10, -4 }, { 33898, 10, -4 }, { 15083, 10, -4 }, { -364, 10, -4 }, { 28972, 10, -4 }, { 44366, 10, -4 }, { -5075, 10, -4 }, { -78, 10, -2 }, { 11354, 10, -4 }, { 27473, 10, -4 }, { 33441, 10, -4 }, { 303, 10, -2 }, { -15373, 10, -4 }, { 118, 10, -4 }, { 21295, 10, -4 }, { 1684, 10, -3 }, { 15596, 10, -4 }, { 12767, 10, -4 }, { 9715, 10, -4 }, { -29947, 10, -4 }, { -29953, 10, -4 }, { -15078, 10, -4 }, { -27553, 10, -4 }, { 349, 10, -4 }, { -19482, 10, -4 }, { -30289, 10, -4 }, { -2138, 10, -3 }, { -15458, 10, -4 }, { -4019, 10, -4 }, { -29805, 10, -4 }, { -13183, 10, -4 }, { -22875, 10, -4 } }, z { { 5188, 10, -4 }, { 1898, 10, -4 }, { 3906, 10, -4 }, { 873, 10, -4 }, { -741, 10, -4 }, { 9316, 10, -4 }, { -2612, 10, -4 }, { -5241, 10, -4 }, { 7852, 10, -4 }, { -9027, 10, -4 }, { 4878, 10, -4 }, { -8285, 10, -4 }, { 146, 10, -3 }, { 10159, 10, -4 }, { -3453, 10, -4 }, { 3085, 10, -4 }, { 1538, 10, -4 }, { -657, 10, -4 }, { -6092, 10, -4 }, { 9962, 10, -4 }, { -53, 10, -2 }, { -15198, 10, -4 }, { 10753, 10, -4 }, { -10176, 10, -4 }, { 3123, 10, -4 }, { -5994, 10, -4 }, { 6052, 10, -4 }, { -22085, 10, -4 }, { 14816, 10, -4 }, { -12017, 10, -4 }, { 3634, 10, -4 }, { -13588, 10, -4 }, { 17637, 10, -4 }, { 9164, 10, -4 }, { -1874, 10, -3 }, { -10156, 10, -4 }, { 12897, 10, -4 }, { -4006, 10, -4 }, { -17697, 10, -4 }, { -1046, 10, -3 }, { 11009, 10, -4 }, { -1775, 10, -4 }, { 11493, 10, -4 }, { 20001, 10, -4 }, { 4852, 10, -4 }, { -1166, 10, -3 }, { 6681, 10, -4 }, { -10712, 10, -4 }, { 1603, 10, -3 }, { -11163, 10, -4 }, { -21662, 10, -4 }, { -21788, 10, -4 }, { -9395, 10, -4 }, { 17322, 10, -4 }, { 3747, 10, -4 }, { -10962, 10, -4 }, { -28898, 10, -4 }, { -19367, 10, -4 }, { -27666, 10, -4 }, { 10835, 10, -4 }, { 15805, 10, -4 }, { 24807, 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 "017A464900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 755904, 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 { 406, 10, -1 } }, { 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 12967133808780658931", "11410812 94 16226313825682677748", "11963148 33 18335976468226527986", "12166972 35 17676209104246094757", "12760667 363 18408886243952081409", "1361 4 18192715776873454583", "13668630 136 18186800292377565371", "13673619 4 18272088296710477368", "13782708 43 18272080557701233474", "14068700 675 18040718056530544108", "14123256 34 18408042918380537795", "14347332 77 18409731720743278876", "14556957 393 16660938672655278964", "14931854 50 17386000654872564843", "15183329 4 17313101943097718930", "15352257 5 17989204837310234510", "15419008 91 18264747952815513460", "15510800 12 18336276690444971746", "16992779 147 16270496742867772424", "17686467 74 18335977641110880456", "18335252 114 12468354661698552154", 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278 18060143167129402262", "44880568 143 16877653561130463941", "46194498 28 16806443802981022581", "54039377 194 18335423486991673823", "5718773 13 18410009948634717941", "5758199 1 9871753498726005145", "59682541 35 18272362097508590362", "5969126 39 18334851697489480269", "6138700 20 18335420171392868627", "6328613 192 8214141867350185910", "6698420 124 17623574142295059152", "6712543 237 16343990212844024215", "9953998 17 16702299074846149559", "999808 66 18344144791537334247" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56603, 10, -2 }, { 2469, 10, -2 }, { 318, 10, -2 }, { 129, 10, -2 }, { 2, 10, -1 }, { 182, 10, -2 }, { -31, 10, -2 }, { -2388, 10, -2 }, { 415, 10, -2 }, { -171, 10, -2 }, { -91, 10, -2 }, { -86, 10, -2 }, { -57, 10, -2 }, { 89, 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 { 1194101, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 318, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 37, 19, 35, 15, 27, 3, 31, 2, 36, 10, 24, 25, 14, 23, 22, 29, 32, 20, 33, 5, 16, 21, 9, 4, 18, 34, 26, 13, 12, 30, 38, 8, 7, 11, 17, 6, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "11 0.27", "12 0.27", "13 0.3", "14 0.37", "15 0.37", "16 0.57", "17 0.1", "18 0.32", "19 -0.14", "2 -0.81", "20 -0.15", "21 -0.15", "22 0.14", "23 -0.15", "24 -0.33", "25 -0.15", "26 -0.15", "27 0.11", "28 0.18", "29 0.18", "3 -0.66", "4 -0.84", "49 0.15", "5 0.31", "50 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.71", "7 0.27", "9 0.3" } }, { 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 { 74, 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 { "8", "1 1 acceptor", "1 2 cation", "1 4 cation", "1 6 acceptor", "5 5 6 24 26 27 rings", "6 17 19 20 21 23 25 rings", "6 2 4 11 12 14 15 rings", "6 3 7 8 9 10 13 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }