PC-Compounds ::= { { id { id cid 71219 }, 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 { 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 7, 8, 38, 13, 14, 4, 5, 6, 25, 7, 26, 27, 8, 28, 29, 9, 30, 31, 32, 33, 34, 35, 10, 36, 37, 11, 12, 13, 15, 14, 39, 16, 17, 18, 40, 19, 41, 20, 21, 19, 42, 43, 22, 44, 23, 45, 24, 46, 24, 47, 48 }, order { 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, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 { { 61558, 10, -4 }, { -2537, 10, -3 }, { 38345, 10, -4 }, { 39354, 10, -4 }, { 46974, 10, -4 }, { 23835, 10, -4 }, { 53937, 10, -4 }, { 61256, 10, -4 }, { 15448, 10, -4 }, { 1149, 10, -4 }, { -3093, 10, -4 }, { -7687, 10, -4 }, { -16673, 10, -4 }, { -20776, 10, -4 }, { 5709, 10, -4 }, { -20982, 10, -4 }, { -30703, 10, -4 }, { 1129, 10, -4 }, { -12234, 10, -4 }, { -26964, 10, -4 }, { -44077, 10, -4 }, { -36557, 10, -4 }, { -53669, 10, -4 }, { -49908, 10, -4 }, { 42337, 10, -4 }, { 34333, 10, -4 }, { 34469, 10, -4 }, { 47191, 10, -4 }, { 4257, 10, -3 }, { 19558, 10, -4 }, { 23513, 10, -4 }, { 58645, 10, -4 }, { 54264, 10, -4 }, { 66898, 10, -4 }, { 66301, 10, -4 }, { 19937, 10, -4 }, { 15261, 10, -4 }, { 71228, 10, -4 }, { -4288, 10, -4 }, { 16254, 10, -4 }, { -31403, 10, -4 }, { 7962, 10, -4 }, { -15892, 10, -4 }, { -16736, 10, -4 }, { -47334, 10, -4 }, { -33646, 10, -4 }, { -64063, 10, -4 }, { -57379, 10, -4 } }, y { { 20912, 10, -4 }, { -1078, 10, -3 }, { 2948, 10, -4 }, { 15476, 10, -4 }, { 4671, 10, -4 }, { -2, 10, -3 }, { 19113, 10, -4 }, { 8743, 10, -4 }, { -284, 10, -3 }, { -6002, 10, -4 }, { -1906, 10, -3 }, { 4606, 10, -4 }, { -21034, 10, -4 }, { 1692, 10, -4 }, { -29995, 10, -4 }, { -34031, 10, -4 }, { 12128, 10, -4 }, { -42887, 10, -4 }, { -44903, 10, -4 }, { 2502, 10, -3 }, { 9368, 10, -4 }, { 35104, 10, -4 }, { 19452, 10, -4 }, { 3232, 10, -3 }, { -5577, 10, -4 }, { 23935, 10, -4 }, { 13935, 10, -4 }, { -4685, 10, -4 }, { 12304, 10, -4 }, { 8395, 10, -4 }, { -8685, 10, -4 }, { 11403, 10, -4 }, { 28456, 10, -4 }, { 10541, 10, -4 }, { 558, 10, -4 }, { -10653, 10, -4 }, { 5959, 10, -4 }, { 23177, 10, -4 }, { 14671, 10, -4 }, { -28906, 10, -4 }, { -35875, 10, -4 }, { -51312, 10, -4 }, { -54928, 10, -4 }, { 27576, 10, -4 }, { -52, 10, -3 }, { 4511, 10, -3 }, { 17295, 10, -4 }, { 40169, 10, -4 } }, z { { 1196, 10, -4 }, { 1684, 10, -4 }, { 394, 10, -4 }, { -8401, 10, -4 }, { 1296, 10, -3 }, { 4069, 10, -4 }, { -1118, 10, -3 }, { 9341, 10, -4 }, { -8377, 10, -4 }, { -4806, 10, -4 }, { -2301, 10, -4 }, { -41, 10, -2 }, { 967, 10, -4 }, { -83, 10, -3 }, { -2959, 10, -4 }, { 3481, 10, -4 }, { 137, 10, -4 }, { -397, 10, -4 }, { 2826, 10, -4 }, { 3992, 10, -4 }, { -278, 10, -3 }, { 4926, 10, -4 }, { -1848, 10, -4 }, { 2005, 10, -4 }, { -5277, 10, -4 }, { -3529, 10, -4 }, { -18074, 10, -4 }, { 18674, 10, -4 }, { 19509, 10, -4 }, { 9677, 10, -4 }, { 10797, 10, -4 }, { -17404, 10, -4 }, { -16893, 10, -4 }, { 18558, 10, -4 }, { 4059, 10, -4 }, { -14601, 10, -4 }, { -14921, 10, -4 }, { -1108, 10, -4 }, { -6292, 10, -4 }, { -5289, 10, -4 }, { 6029, 10, -4 }, { -88, 10, -3 }, { 4849, 10, -4 }, { 6626, 10, -4 }, { -5921, 10, -4 }, { 7986, 10, -4 }, { -4143, 10, -4 }, { 2741, 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 "0001163300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 622644, 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 { 35554, 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 { "10074138 170 18264193867647302058", "10319926 262 18198326533750286632", "10411042 1 17690281938085541359", "10937287 8 18339081488687937515", "11049842 53 18189925083339480270", "11056379 131 18194129735931297366", "12107183 9 18262788572414299202", "12293681 160 17846779563892909953", "12390115 104 18342471334533806505", "12788726 201 17973451189273554602", "13140716 1 17903647615774315723", "138480 1 17473265371043655703", "13955234 65 17904773172209927267", "13965767 371 17969222239808754068", "14508225 48 17695057100163371831", "14767858 380 18269818918444761637", "14790565 3 18410577240821817572", "14844126 61 18191305098664354467", "14849402 71 17978517429342219098", "15163728 17 18340774745073741145", "15230672 131 18409173178597785590", "15664445 248 17193203266854580439", "15927050 60 18412823556131382974", "16087824 20 18340204211654396615", "17980427 26 18124584289396823519", "18785283 64 18047470019670487747", "20101258 96 17833279987770703482", "20554085 129 18128796604262765497", "21120745 212 17758129467639710804", "21133410 221 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}, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48395, 10, -2 }, { 1242, 10, -2 }, { 547, 10, -2 }, { 9, 10, -1 }, { 1298, 10, -2 }, { 584, 10, -2 }, { -2, 10, -2 }, { -1702, 10, -2 }, { -128, 10, -2 }, { -487, 10, -2 }, { -45, 10, -2 }, { 92, 10, -2 }, { -24, 10, -2 }, { -45, 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 { 1056386, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 258, 10, 0 } } } } }, 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 { 2, 7, 13, 9, 6, 10, 11, 8, 16, 3, 19, 14, 1, 18, 17, 5, 4, 12, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.9", "10 -0.14", "12 -0.15", "13 0.31", "14 0.31", "15 -0.15", "16 -0.15", "18 -0.15", "19 -0.15", "2 -0.62", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "38 0.36", "39 0.15", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "7 0.27", "8 0.27", "9 0.14" } }, { 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 { 52, 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 { "7", "1 1 cation", "1 1 donor", "1 2 acceptor", "6 1 3 4 5 7 8 rings", "6 11 13 15 16 18 19 rings", "6 17 20 21 22 23 24 rings", "6 2 10 11 12 13 14 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 1 } } }