PC-Compounds ::= { { id { id cid 60373306 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 9, 9, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 8, 9, 11, 15, 11, 16, 8, 10, 7, 8, 25, 26, 11, 27, 28, 10, 13, 14, 16, 17, 18, 22, 29, 23, 30, 19, 20, 21, 19, 31, 20, 32, 33, 34, 24, 35, 36, 23, 37, 38, 39, 40, 41 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 28618, 10, -4 }, { 2582, 10, -4 }, { -2809, 10, -4 }, { -58001, 10, -4 }, { 33751, 10, -4 }, { 29124, 10, -4 }, { 18573, 10, -4 }, { 30736, 10, -4 }, { 31988, 10, -4 }, { 34506, 10, -4 }, { 4814, 10, -4 }, { -35034, 10, -4 }, { 32375, 10, -4 }, { 37516, 10, -4 }, { -9968, 10, -4 }, { -48104, 10, -4 }, { -24085, 10, -4 }, { -33448, 10, -4 }, { -11552, 10, -4 }, { -20916, 10, -4 }, { -49843, 10, -4 }, { 35377, 10, -4 }, { 37918, 10, -4 }, { -64117, 10, -4 }, { 26577, 10, -4 }, { 38777, 10, -4 }, { 21069, 10, -4 }, { 18173, 10, -4 }, { 304, 10, -2 }, { 39513, 10, -4 }, { -24839, 10, -4 }, { -41819, 10, -4 }, { -3069, 10, -4 }, { -19737, 10, -4 }, { -43351, 10, -4 }, { -46826, 10, -4 }, { 35726, 10, -4 }, { 40234, 10, -4 }, { -64772, 10, -4 }, { -67548, 10, -4 }, { -70968, 10, -4 } }, y { { -59, 10, -3 }, { -16627, 10, -4 }, { -31126, 10, -4 }, { 3069, 10, -4 }, { -6417, 10, -4 }, { -26079, 10, -4 }, { -32856, 10, -4 }, { -11599, 10, -4 }, { 12486, 10, -4 }, { 7392, 10, -4 }, { -27109, 10, -4 }, { 1093, 10, -4 }, { 26261, 10, -4 }, { 16424, 10, -4 }, { -10717, 10, -4 }, { 724, 10, -3 }, { 5892, 10, -4 }, { -961, 10, -3 }, { -12, 10, -4 }, { -15515, 10, -4 }, { 19041, 10, -4 }, { 34983, 10, -4 }, { 3015, 10, -3 }, { 24227, 10, -4 }, { -28026, 10, -4 }, { -30988, 10, -4 }, { -3185, 10, -3 }, { -43608, 10, -4 }, { 30105, 10, -4 }, { 12757, 10, -4 }, { 14195, 10, -4 }, { -13534, 10, -4 }, { 379, 10, -3 }, { -23847, 10, -4 }, { 27232, 10, -4 }, { 15772, 10, -4 }, { 45683, 10, -4 }, { 37085, 10, -4 }, { 32569, 10, -4 }, { 27733, 10, -4 }, { 16364, 10, -4 } }, z { { -18379, 10, -4 }, { 7294, 10, -4 }, { -10266, 10, -4 }, { 7113, 10, -4 }, { 6217, 10, -4 }, { -8001, 10, -4 }, { 917, 10, -4 }, { -5461, 10, -4 }, { -7657, 10, -4 }, { 5117, 10, -4 }, { -1564, 10, -4 }, { 2449, 10, -4 }, { -10356, 10, -4 }, { 15541, 10, -4 }, { 5679, 10, -4 }, { 754, 10, -4 }, { -4737, 10, -4 }, { 11253, 10, -4 }, { -3124, 10, -4 }, { 12868, 10, -4 }, { -8973, 10, -4 }, { 137, 10, -4 }, { 12926, 10, -4 }, { -9745, 10, -4 }, { -18498, 10, -4 }, { -6237, 10, -4 }, { 11546, 10, -4 }, { -1169, 10, -4 }, { -20315, 10, -4 }, { 2557, 10, -3 }, { -11684, 10, -4 }, { 16967, 10, -4 }, { -8737, 10, -4 }, { 19742, 10, -4 }, { -5691, 10, -4 }, { -18983, 10, -4 }, { -1738, 10, -4 }, { 20964, 10, -4 }, { -16797, 10, -4 }, { 44, 10, -4 }, { -13084, 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 "0399393A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 542629, 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 { 35593, 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 { "10675989 125 18344144786873843032", "10928967 22 11527681794679642757", "12633257 1 15864065528817616866", "12769317 202 18343015597100444864", "12925494 130 18192430776050912457", "13402501 40 18261393300089040364", "13965767 371 18115856559817139804", "14468879 13 18261681492188809019", "14528608 73 18341610396050403663", "14848178 96 18412268337102653113", "16988056 13 18340207367615900636", "17980427 23 17986362604459130190", "1813 80 13829837007871166795", "20621476 13 18411138043370439440", "20715895 44 18337663135957952089", "21049683 118 17313098610830845539", "21304303 282 17271132622747262150", "21388113 180 18338514252410551909", "21475661 188 18260545614951513899", "21860390 5 18128262181608867646", "22956985 138 8993373536051906238", "23559900 14 18262521360412308147", "238 59 18272385152265644458", "3298306 158 18412262873951582217", "34797466 226 18060140925719819303", "376196 1 18408042914022825899", "43658 37 18341613749787060170", "44317340 157 18341895152661579741", "474 4 18412265042624911746", "49207404 50 18189067536688172314", "495365 180 18413387631217490238", "5048184 11 18196094571625805640", "57124632 79 18411134758026042872", "633830 44 17488207970225075179", "7808743 9 17832435567784768332" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47517, 10, -2 }, { 1198, 10, -2 }, { 422, 10, -2 }, { 139, 10, -2 }, { 1775, 10, -2 }, { 16, 10, -2 }, { -3, 10, -2 }, { -1091, 10, -2 }, { -55, 10, -2 }, { -381, 10, -2 }, { -28, 10, -2 }, { -69, 10, -2 }, { -28, 10, -2 }, { 228, 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 { 1010212, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2655, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 51, 61, 52, 42, 75, 63, 29, 70, 54, 36, 84, 22, 60, 65, 80, 40, 62, 66, 11, 35, 6, 2, 38, 87, 74, 24, 78, 53, 85, 67, 64, 83, 9, 48, 56, 79, 31, 21, 86, 47, 30, 68, 82, 88, 32, 14, 3, 77, 90, 50, 39, 45, 13, 15, 58, 41, 8, 69, 55, 19, 59, 89, 73, 20, 16, 76, 57, 26, 5, 12, 37, 44, 7, 46, 10, 33, 49, 27, 28, 23, 81, 71, 43, 34, 17, 25, 72, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 0.23", "11 0.66", "12 0.09", "13 -0.15", "14 -0.15", "15 0.08", "16 0.42", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.23", "20 -0.15", "21 0.06", "22 -0.15", "23 -0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.57", "6 0.18", "7 0.06", "8 0.2", "9 0.04" } }, { 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 { 7, 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 24 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 5 8 9 10 rings", "6 12 15 17 18 19 20 rings", "6 9 10 13 14 22 23 rings" } } }, count { heavy-atom 24, 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 4 } } }