PC-Compounds ::= { { id { id cid 7299191 }, 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 }, 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, 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, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28 }, aid2 { 20, 21, 7, 13, 40, 13, 16, 22, 17, 18, 19, 14, 16, 27, 28, 8, 9, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 12, 36, 37, 38, 39, 14, 15, 23, 24, 27, 20, 41, 42, 21, 43, 44, 25, 26, 45, 46, 47, 48, 28, 49, 25, 50, 26, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 7076, 10, -3 }, { -20596, 10, -4 }, { -33957, 10, -4 }, { 4319, 10, -3 }, { -18801, 10, -4 }, { -55025, 10, -4 }, { -9725, 10, -4 }, { -8131, 10, -4 }, { -12205, 10, -4 }, { -19554, 10, -4 }, { -23614, 10, -4 }, { -2158, 10, -3 }, { -2184, 10, -3 }, { -12635, 10, -4 }, { 158, 10, -3 }, { -31573, 10, -4 }, { 48518, 10, -4 }, { 51644, 10, -4 }, { 29307, 10, -4 }, { 62998, 10, -4 }, { 65959, 10, -4 }, { -46962, 10, -4 }, { 8023, 10, -4 }, { 906, 10, -3 }, { 21867, 10, -4 }, { 22904, 10, -4 }, { -42717, 10, -4 }, { -56894, 10, -4 }, { -18, 10, -3 }, { -743, 10, -3 }, { 1308, 10, -4 }, { -14327, 10, -4 }, { -3035, 10, -4 }, { -28863, 10, -4 }, { -17362, 10, -4 }, { -24313, 10, -4 }, { -33156, 10, -4 }, { -30231, 10, -4 }, { -12845, 10, -4 }, { -28894, 10, -4 }, { 42738, 10, -4 }, { 48011, 10, -4 }, { 48044, 10, -4 }, { 51525, 10, -4 }, { 67365, 10, -4 }, { 63698, 10, -4 }, { 66678, 10, -4 }, { 72522, 10, -4 }, { -48758, 10, -4 }, { 2388, 10, -4 }, { 4217, 10, -4 }, { 26688, 10, -4 }, { 28363, 10, -4 }, { -40811, 10, -4 }, { -67225, 10, -4 } }, y { { -38, 10, -4 }, { -10787, 10, -4 }, { 8242, 10, -4 }, { 5051, 10, -4 }, { 23784, 10, -4 }, { 25978, 10, -4 }, { -19381, 10, -4 }, { -311, 10, -2 }, { -24258, 10, -4 }, { -41212, 10, -4 }, { -34394, 10, -4 }, { -46043, 10, -4 }, { 2442, 10, -4 }, { 11899, 10, -4 }, { 10163, 10, -4 }, { 21174, 10, -4 }, { -829, 10, -3 }, { 13289, 10, -4 }, { 6749, 10, -4 }, { -7107, 10, -4 }, { 13317, 10, -4 }, { 3933, 10, -4 }, { 5913, 10, -4 }, { 12701, 10, -4 }, { 4207, 10, -4 }, { 10996, 10, -4 }, { 29991, 10, -4 }, { 12782, 10, -4 }, { -14182, 10, -4 }, { -27423, 10, -4 }, { -36271, 10, -4 }, { -15865, 10, -4 }, { -29, 10, -1 }, { -36808, 10, -4 }, { -49796, 10, -4 }, { -38203, 10, -4 }, { -29448, 10, -4 }, { -52753, 10, -4 }, { -51887, 10, -4 }, { -15648, 10, -4 }, { -13365, 10, -4 }, { -14425, 10, -4 }, { 23637, 10, -4 }, { 9111, 10, -4 }, { -17073, 10, -4 }, { -2, 10, -1 }, { 18549, 10, -4 }, { 18479, 10, -4 }, { -6288, 10, -4 }, { 3952, 10, -4 }, { 15985, 10, -4 }, { 1027, 10, -4 }, { 12932, 10, -4 }, { 40376, 10, -4 }, { 9759, 10, -4 } }, z { { 1279, 10, -4 }, { 6834, 10, -4 }, { 1846, 10, -4 }, { -679, 10, -4 }, { -3402, 10, -4 }, { -2415, 10, -4 }, { 2544, 10, -4 }, { 12284, 10, -4 }, { -11764, 10, -4 }, { 11293, 10, -4 }, { -12668, 10, -4 }, { -3032, 10, -4 }, { 3003, 10, -4 }, { -188, 10, -4 }, { -318, 10, -4 }, { -2059, 10, -4 }, { -3768, 10, -4 }, { 8031, 10, -4 }, { -557, 10, -4 }, { -8391, 10, -4 }, { 2783, 10, -4 }, { 3697, 10, -4 }, { -11959, 10, -4 }, { 11202, 10, -4 }, { -12079, 10, -4 }, { 11084, 10, -4 }, { -4147, 10, -4 }, { 1544, 10, -4 }, { 2982, 10, -4 }, { 22594, 10, -4 }, { 10119, 10, -4 }, { -18485, 10, -4 }, { -15497, 10, -4 }, { 15047, 10, -4 }, { 17748, 10, -4 }, { -22922, 10, -4 }, { -10482, 10, -4 }, { -3475, 10, -4 }, { -6176, 10, -4 }, { 10131, 10, -4 }, { -11566, 10, -4 }, { 5313, 10, -4 }, { 8446, 10, -4 }, { 18173, 10, -4 }, { -9573, 10, -4 }, { -18071, 10, -4 }, { -683, 10, -3 }, { 9862, 10, -4 }, { 6764, 10, -4 }, { -21051, 10, -4 }, { 20371, 10, -4 }, { -21287, 10, -4 }, { 20274, 10, -4 }, { -7283, 10, -4 }, { 2889, 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 "006F607700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 843815, 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 { 55944, 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 { "10119406 146 18340491071649450782", "10254770 206 17832135032092228418", "10411042 1 17833831956015774035", "107951 10 18333735697471737842", "10906281 52 17703527522810620840", "10940486 97 18261682583385205084", "11007060 377 18341891909270525897", "11045977 3 18273495689496527584", "11524674 6 17988921150377601790", "11578080 2 17487892534767654976", "11796584 16 18412826885521392642", "11991303 11 18334857220938255511", "12236239 1 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"21133410 171 17259562457604666426", "21133410 52 15680537565577643164", "21133665 82 18268154150403134150", "21703447 108 17910096247085882722", "21781051 124 18043559220725984763", "21781055 127 18052569619146435333", "23536364 44 18122036949274569327", "23559900 14 18272083925056301152", "23598288 3 17823719622729961529", "249057 3 18334861606691071772", "255183 313 18341067284693380083", "283562 15 18199188387041371433", "3178227 256 18337404781470782017", "3298306 158 18339643313354763007", "3383291 50 18335422421729411515", "3610482 184 17895490223301568164", "38695281 34 18337390414440724723", "4015057 19 17632283623064116192", "4017518 198 18339928117269336462", "4073 2 18410854404658132840", "44062 13 18340491157595833706", "4408954 64 16520510349469357363", "513202 73 18191316076970223147", "5171179 24 17628063809094961368", "5265222 85 18337685204079641532", "5309563 4 17761775465610556362", "5364581 5 18053370279108849424", "5385378 56 18121227472345351937", "59025328 239 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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, 25, 2, 40, 16, 42, 45, 5, 26, 39, 34, 6, 9, 19, 46, 15, 43, 37, 30, 18, 14, 38, 8, 20, 41, 33, 44, 28, 13, 17, 27, 3, 36, 32, 29, 22, 21, 10, 24, 35, 11, 31, 23, 7, 12, 4 } } } } }, 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 -0.56", "13 -0.07", "14 0.17", "15 0.05", "16 0.1", "17 0.37", "18 0.37", "19 0.1", "2 -0.85", "20 0.28", "21 0.28", "22 -0.18", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.47", "28 0.02", "3 0.33", "4 -0.84", "40 0.4", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.06", "55 0.15", "6 -0.62", "7 0.37" } }, { 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 { 64, 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 { "11", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 4 cation", "1 6 acceptor", "3 3 5 16 cation", "5 3 5 13 14 16 rings", "6 1 4 17 18 20 21 rings", "6 15 19 23 24 25 26 rings", "6 3 6 16 22 27 28 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 28, 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 } } }