PC-Compounds ::= { { id { id cid 22318930 }, 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 }, element { o, o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 8, 28, 8, 11, 12, 13, 26, 16, 28, 42, 8, 9, 10, 10, 11, 13, 14, 15, 30, 31, 19, 20, 21, 17, 32, 18, 33, 17, 18, 34, 35, 22, 36, 23, 37, 25, 38, 24, 39, 24, 40, 41, 27, 43, 27, 44, 45, 29, 46, 47, 48 }, order { double, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 13, 10, -3 }, { 67205, 10, -4 }, { -19575, 10, -4 }, { -32475, 10, -4 }, { 59311, 10, -4 }, { 3023, 10, -4 }, { -17143, 10, -4 }, { -5553, 10, -4 }, { 17687, 10, -4 }, { -2812, 10, -4 }, { -24786, 10, -4 }, { -28454, 10, -4 }, { -23749, 10, -4 }, { 23395, 10, -4 }, { 25854, 10, -4 }, { 45435, 10, -4 }, { 37268, 10, -4 }, { 39727, 10, -4 }, { -4079, 10, -3 }, { -24661, 10, -4 }, { -20827, 10, -4 }, { -49333, 10, -4 }, { -33203, 10, -4 }, { -45539, 10, -4 }, { -27284, 10, -4 }, { -38556, 10, -4 }, { -36331, 10, -4 }, { 69037, 10, -4 }, { 82997, 10, -4 }, { 3105, 10, -4 }, { -35593, 10, -4 }, { 17184, 10, -4 }, { 21589, 10, -4 }, { 4158, 10, -3 }, { 45389, 10, -4 }, { -43994, 10, -4 }, { -15462, 10, -4 }, { -13783, 10, -4 }, { -58904, 10, -4 }, { -30315, 10, -4 }, { -52196, 10, -4 }, { 62692, 10, -4 }, { -25275, 10, -4 }, { -45519, 10, -4 }, { -4148, 10, -3 }, { 90321, 10, -4 }, { 8439, 10, -3 }, { 84595, 10, -4 } }, y { { 23483, 10, -4 }, { -7696, 10, -4 }, { 10624, 10, -4 }, { -28534, 10, -4 }, { 4418, 10, -4 }, { 324, 10, -4 }, { -13338, 10, -4 }, { 12646, 10, -4 }, { 138, 10, -3 }, { -11748, 10, -4 }, { -2313, 10, -4 }, { 22075, 10, -4 }, { -26537, 10, -4 }, { 8512, 10, -4 }, { -4743, 10, -4 }, { 3396, 10, -4 }, { 952, 10, -3 }, { -3735, 10, -4 }, { 20991, 10, -4 }, { 3417, 10, -3 }, { -3599, 10, -3 }, { 32003, 10, -4 }, { 45181, 10, -4 }, { 44097, 10, -4 }, { -48283, 10, -4 }, { -40602, 10, -4 }, { -50713, 10, -4 }, { -989, 10, -4 }, { 2401, 10, -4 }, { -20805, 10, -4 }, { -3258, 10, -4 }, { 13311, 10, -4 }, { -10293, 10, -4 }, { 15103, 10, -4 }, { -8726, 10, -4 }, { 11897, 10, -4 }, { 35343, 10, -4 }, { -3404, 10, -3 }, { 31187, 10, -4 }, { 54562, 10, -4 }, { 52667, 10, -4 }, { 9782, 10, -4 }, { -55953, 10, -4 }, { -41994, 10, -4 }, { -6022, 10, -3 }, { -2195, 10, -4 }, { 13247, 10, -4 }, { -1388, 10, -4 } }, z { { -2051, 10, -4 }, { -13626, 10, -4 }, { -674, 10, -4 }, { 10686, 10, -4 }, { 4996, 10, -4 }, { 797, 10, -4 }, { 215, 10, -4 }, { -587, 10, -4 }, { 1899, 10, -4 }, { 104, 10, -3 }, { -46, 10, -3 }, { -1308, 10, -4 }, { 557, 10, -4 }, { 1244, 10, -3 }, { -7608, 10, -4 }, { 3968, 10, -4 }, { 13476, 10, -4 }, { -6574, 10, -4 }, { -7729, 10, -4 }, { 4511, 10, -4 }, { -9143, 10, -4 }, { -833, 10, -3 }, { 3911, 10, -4 }, { -251, 10, -3 }, { -8402, 10, -4 }, { 11081, 10, -4 }, { 1873, 10, -4 }, { -352, 10, -3 }, { 1073, 10, -4 }, { 2132, 10, -4 }, { -542, 10, -4 }, { 19965, 10, -4 }, { -15933, 10, -4 }, { 21748, 10, -4 }, { -14314, 10, -4 }, { -12725, 10, -4 }, { 10147, 10, -4 }, { -17165, 10, -4 }, { -13398, 10, -4 }, { 8562, 10, -4 }, { -2964, 10, -4 }, { 12959, 10, -4 }, { -1582, 10, -3 }, { 19284, 10, -4 }, { 2648, 10, -4 }, { -5622, 10, -4 }, { 962, 10, -4 }, { 11206, 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 "01548F5200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1102964, 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 { 40598, 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 { "10050765 1 18337951307574926784", "10411042 1 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4 17630866374472489456", "15361156 5 18190473842488677178", "15439362 3 18051411760534928206", "15927050 60 18339077064977819199", "16087824 20 18410292524468417031", "17980427 26 17691956077940409773", "1813 80 17907868649360831447", "18365409 1 18410288100182611101", "19427546 20 18335986445381938764", "20101258 96 18266460000051657795", "20505436 4 17822854156713095856", "21716022 299 17246406873559007671", "21796203 349 17468792991470861331", "23366157 5 17328864293276528697", "23559900 14 18271800212549283232", "23569943 247 14260245147175712060", "23929065 36 18339345478926457800", "3091708 16 9416173042227682697", "3103668 31 18263632005433819711", "3627633 1 18265894842722474911", "4058900 60 17980484455903065769", "4073 2 18411136918974860822", "4409770 3 18408884049524486259", "44280117 145 18337675321776624796", "504843 32 18188205395597757669", "513202 73 18269557298453604462", "57634706 229 18128835044067707569", "59755656 520 18265888068947340653", "6058803 2 18186518822144110904", "6669772 16 18126568912385472743", "6673363 416 17832722532168092436", "6698420 124 17986121712005680568", "6700243 42 17840064950015087956", "6703917 75 18269007392394988665", "6898599 12 18408892828105434492", "77188 2 17905889537231194183", "7970288 3 18050003599894964450", "9981440 41 18192430767376023745" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57012, 10, -2 }, { 1482, 10, -2 }, { 692, 10, -2 }, { 102, 10, -2 }, { 3783, 10, -2 }, { 424, 10, -2 }, { -7, 10, -2 }, { -361, 10, -2 }, { 163, 10, -2 }, { -1923, 10, -2 }, { 3, 10, -2 }, { 26, 10, -2 }, { 28, 10, -2 }, { 16, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1256371, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3037, 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, 10, 3, 14, 8, 15, 5, 12, 6, 13, 9, 2, 4, 11, 7, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.57", "10 -0.15", "11 -0.04", "12 0.12", "13 0.34", "14 -0.15", "15 -0.15", "16 0.12", "17 -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", "25 -0.15", "26 0.16", "27 -0.15", "28 0.57", "29 0.06", "3 -0.29", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "5 -0.55", "6 -0.01", "7 -0.03", "8 0.62", "9 0.03" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 donor", "6 12 19 20 22 23 24 rings", "6 3 6 7 8 10 11 rings", "6 4 13 21 25 26 27 rings", "6 9 14 15 16 17 18 rings" } } }, count { heavy-atom 29, 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 } } }