PC-Compounds ::= { { id { id cid 51361196 }, 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 { o, o, o, n, n, n, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 10, 17, 24, 14, 6, 7, 25, 8, 14, 26, 10, 27, 8, 9, 10, 11, 12, 15, 28, 16, 29, 14, 18, 19, 17, 30, 17, 31, 21, 32, 22, 33, 21, 22, 23, 34, 35, 36, 37, 38, 39, 40, 41 }, order { double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { -10518, 10, -4 }, { 46819, 10, -4 }, { -24135, 10, -4 }, { 22206, 10, -4 }, { -6915, 10, -4 }, { 12845, 10, -4 }, { 1622, 10, -3 }, { 2928, 10, -4 }, { 24195, 10, -4 }, { 409, 10, -4 }, { 21895, 10, -4 }, { 34097, 10, -4 }, { -29517, 10, -4 }, { -2002, 10, -3 }, { 29496, 10, -4 }, { 41698, 10, -4 }, { 39397, 10, -4 }, { -40566, 10, -4 }, { -27374, 10, -4 }, { -47328, 10, -4 }, { -49472, 10, -4 }, { -36279, 10, -4 }, { -56854, 10, -4 }, { 56774, 10, -4 }, { 32049, 10, -4 }, { -3975, 10, -4 }, { 15378, 10, -4 }, { 14251, 10, -4 }, { 35999, 10, -4 }, { 27665, 10, -4 }, { 49217, 10, -4 }, { -42379, 10, -4 }, { -19026, 10, -4 }, { -58048, 10, -4 }, { -34546, 10, -4 }, { -64853, 10, -4 }, { -51771, 10, -4 }, { -61338, 10, -4 }, { 52321, 10, -4 }, { 64494, 10, -4 }, { 61705, 10, -4 } }, y { { -374, 10, -2 }, { 30654, 10, -4 }, { -21327, 10, -4 }, { -28598, 10, -4 }, { -8296, 10, -4 }, { -38292, 10, -4 }, { -16248, 10, -4 }, { -1754, 10, -3 }, { -4003, 10, -4 }, { -32199, 10, -4 }, { 4895, 10, -4 }, { -1251, 10, -4 }, { 664, 10, -4 }, { -10673, 10, -4 }, { 16542, 10, -4 }, { 10395, 10, -4 }, { 19292, 10, -4 }, { 1653, 10, -4 }, { 10322, 10, -4 }, { 21957, 10, -4 }, { 12299, 10, -4 }, { 20969, 10, -4 }, { 3334, 10, -3 }, { 32843, 10, -4 }, { -30157, 10, -4 }, { 1322, 10, -4 }, { -48079, 10, -4 }, { 2901, 10, -4 }, { -8066, 10, -4 }, { 2343, 10, -3 }, { 11916, 10, -4 }, { -5749, 10, -4 }, { 9751, 10, -4 }, { 12957, 10, -4 }, { 28394, 10, -4 }, { 30667, 10, -4 }, { 42288, 10, -4 }, { 36007, 10, -4 }, { 33961, 10, -4 }, { 25077, 10, -4 }, { 42326, 10, -4 } }, z { { 4058, 10, -4 }, { -4136, 10, -4 }, { -6713, 10, -4 }, { -13, 10, -3 }, { 1981, 10, -4 }, { 1704, 10, -4 }, { 139, 10, -4 }, { 1531, 10, -4 }, { -967, 10, -4 }, { 262, 10, -3 }, { -11461, 10, -4 }, { 8466, 10, -4 }, { -719, 10, -4 }, { -2187, 10, -4 }, { -12524, 10, -4 }, { 7403, 10, -4 }, { -3092, 10, -4 }, { -9175, 10, -4 }, { 9116, 10, -4 }, { 2035, 10, -4 }, { -7798, 10, -4 }, { 10493, 10, -4 }, { 3504, 10, -4 }, { 585, 10, -3 }, { 1514, 10, -4 }, { 3455, 10, -4 }, { 1946, 10, -4 }, { -18932, 10, -4 }, { 16725, 10, -4 }, { -20725, 10, -4 }, { 15071, 10, -4 }, { -16923, 10, -4 }, { 16042, 10, -4 }, { -14442, 10, -4 }, { 18238, 10, -4 }, { 10479, 10, -4 }, { 7255, 10, -4 }, { -6127, 10, -4 }, { 15794, 10, -4 }, { 5606, 10, -4 }, { 3472, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB5AC00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 986338, 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 { 47305, 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 { "10411042 1 17256808893461253451", "10937287 8 18410858775853470315", "11049842 53 15838187178860633383", "11135609 187 18336814360996238541", "11135609 201 18270406108613378825", "12107183 9 18262501672983187776", "12128747 34 15216356246919556662", "12390115 104 18338811124928758764", "12633257 1 15792022215424972865", "12788726 201 17758691326503212094", "13140716 1 18334296431185000690", "13590594 115 17618230507309170658", "13878862 14 17899965046564224925", "13965767 371 18040991835004507196", "14142880 1 18116144665690722759", "14251764 75 18271253729194760265", "14508225 48 16902986601367083038", "14739800 52 17981867938484899688", "14767858 380 18197760276445427991", "14848178 96 18412261709735909201", "14849402 71 18265336101578807306", "15142526 21 18261676970131773035", "15342168 16 18336548227193919885", "15475509 8 18126854785894451966", "17810953 82 18265336114374103205", "19784866 34 18411419505583418041", "20157964 124 18263922130184591645", "20567600 9 18267598904866453548", "20715895 44 18192423079015467089", "20739085 24 18041003903926133620", "21033648 144 18113327622368524877", "21133410 127 18041002778513762924", "21133410 221 16839355574572001584", "21304253 13 18266451002728682066", "22122407 14 17836100979049224145", "235170 7 15626223519967605789", "23558518 356 18187650270527123930", "23559900 14 18121218684610149171", "23929065 36 17767384048842811994", "245318 6 18188224151193088133", "283562 15 18192426596662553083", "2838139 119 18130218371961937908", "3472631 163 18129662994236319877", "397830 11 17971214560260481001", "469060 322 18120675770768633659", "474 4 18335700494928012171", "5048184 11 18410015459062096941", "5104073 3 18186518808520588507", "6034566 193 18189069740170100869", "6328613 192 18334582386878042692", "633830 44 18342174436329451999", "6523845 18 17978833156614153627", "67856867 119 18267015068803465779", "7064713 232 18335975467429952636", "7288768 16 18113900502334034563", "7808743 9 18266457788133171680", "84936 182 18343580711764661282", "9849439 229 18411695495786892641", "9981440 41 18336264655830278402" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46136, 10, -2 }, { 1192, 10, -2 }, { 489, 10, -2 }, { 99, 10, -2 }, { 406, 10, -2 }, { 217, 10, -2 }, { -9, 10, -2 }, { -1656, 10, -2 }, { 42, 10, -2 }, { -205, 10, -2 }, { 65, 10, -2 }, { -3, 10, -2 }, { -36, 10, -2 }, { -76, 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 { 1009557, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2511, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 2, 4, 1, 9, 8, 7, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "10 0.62", "11 -0.15", "12 -0.15", "13 0.09", "14 0.54", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.14", "21 -0.15", "22 -0.15", "23 0.14", "24 0.28", "25 0.4", "26 0.37", "27 0.37", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.52", "5 -0.54", "6 -0.41", "7 0.07", "8 0.12", "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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "5 4 6 7 8 10 rings", "6 13 18 19 20 21 22 rings", "6 9 11 12 15 16 17 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 25 } } }