PC-Compounds ::= { { id { id cid 5311501 }, 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, 56, 57, 58 }, element { o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 9, 13, 17, 18, 21, 6, 8, 10, 7, 14, 15, 7, 9, 33, 34, 35, 11, 13, 36, 37, 12, 16, 12, 19, 21, 20, 17, 38, 39, 18, 40, 41, 42, 43, 44, 45, 46, 47, 48, 22, 49, 22, 50, 23, 51, 24, 25, 26, 27, 28, 52, 29, 30, 31, 53, 29, 54, 55, 32, 56, 32, 57, 58 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 9, bottom 7, below 33, parity counterclockwise, type tetrahedral } }, 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, 56, 57, 58 }, conformers { { x { { 25401, 10, -4 }, { 74332, 10, -4 }, { -19367, 10, -4 }, { 13524, 10, -4 }, { 48285, 10, -4 }, { 2807, 10, -3 }, { 33707, 10, -4 }, { 6391, 10, -4 }, { 32044, 10, -4 }, { 5152, 10, -4 }, { -7052, 10, -4 }, { -7774, 10, -4 }, { 11769, 10, -4 }, { 54221, 10, -4 }, { 53635, 10, -4 }, { 10063, 10, -4 }, { 69434, 10, -4 }, { 6886, 10, -3 }, { -16089, 10, -4 }, { 2828, 10, -4 }, { -19605, 10, -4 }, { -10945, 10, -4 }, { -33186, 10, -4 }, { -39217, 10, -4 }, { -39145, 10, -4 }, { -52096, 10, -4 }, { -3306, 10, -3 }, { -51809, 10, -4 }, { -58255, 10, -4 }, { -58437, 10, -4 }, { -39507, 10, -4 }, { -52173, 10, -4 }, { 3138, 10, -3 }, { 30489, 10, -4 }, { 29543, 10, -4 }, { 4282, 10, -3 }, { 2968, 10, -3 }, { 51274, 10, -4 }, { 51276, 10, -4 }, { 50698, 10, -4 }, { 49689, 10, -4 }, { 6208, 10, -4 }, { 6703, 10, -4 }, { 20958, 10, -4 }, { 73894, 10, -4 }, { 72811, 10, -4 }, { 72205, 10, -4 }, { 72897, 10, -4 }, { -26826, 10, -4 }, { 6428, 10, -4 }, { -17864, 10, -4 }, { -34204, 10, -4 }, { -23186, 10, -4 }, { -5668, 10, -3 }, { -6815, 10, -3 }, { -68337, 10, -4 }, { -34639, 10, -4 }, { -57187, 10, -4 } }, y { { 25769, 10, -4 }, { -15229, 10, -4 }, { -20853, 10, -4 }, { 2552, 10, -4 }, { -3757, 10, -4 }, { 3416, 10, -4 }, { -4698, 10, -4 }, { 12666, 10, -4 }, { 18434, 10, -4 }, { -6876, 10, -4 }, { 9673, 10, -4 }, { -2759, 10, -4 }, { 23993, 10, -4 }, { -9099, 10, -4 }, { -10907, 10, -4 }, { -18938, 10, -4 }, { -8129, 10, -4 }, { -9883, 10, -4 }, { 1882, 10, -3 }, { 32858, 10, -4 }, { -10092, 10, -4 }, { 30313, 10, -4 }, { -498, 10, -3 }, { -8348, 10, -4 }, { 3177, 10, -4 }, { -3131, 10, -4 }, { -16662, 10, -4 }, { 831, 10, -3 }, { 5185, 10, -4 }, { -638, 10, -3 }, { -19788, 10, -4 }, { -14656, 10, -4 }, { -312, 10, -4 }, { -15173, 10, -4 }, { -905, 10, -4 }, { 19687, 10, -4 }, { 23574, 10, -4 }, { -3421, 10, -4 }, { -19573, 10, -4 }, { -2148, 10, -3 }, { -6575, 10, -4 }, { -27976, 10, -4 }, { -18926, 10, -4 }, { -19795, 10, -4 }, { -12664, 10, -4 }, { 2297, 10, -4 }, { 487, 10, -4 }, { -15699, 10, -4 }, { 17479, 10, -4 }, { 41803, 10, -4 }, { 37377, 10, -4 }, { 5662, 10, -4 }, { -20899, 10, -4 }, { 14755, 10, -4 }, { 9312, 10, -4 }, { -2481, 10, -4 }, { -26232, 10, -4 }, { -17093, 10, -4 } }, z { { 4505, 10, -4 }, { 4593, 10, -4 }, { -19498, 10, -4 }, { -7556, 10, -4 }, { 4818, 10, -4 }, { -7256, 10, -4 }, { 4392, 10, -4 }, { -181, 10, -3 }, { -6156, 10, -4 }, { -12601, 10, -4 }, { -2721, 10, -4 }, { -9708, 10, -4 }, { 4114, 10, -4 }, { -7517, 10, -4 }, { 16487, 10, -4 }, { -19576, 10, -4 }, { -6789, 10, -4 }, { 16651, 10, -4 }, { 2989, 10, -4 }, { 9985, 10, -4 }, { -1327, 10, -3 }, { 9349, 10, -4 }, { -9714, 10, -4 }, { 2308, 10, -4 }, { -19118, 10, -4 }, { 4992, 10, -4 }, { 11806, 10, -4 }, { -16477, 10, -4 }, { -4504, 10, -4 }, { 17094, 10, -4 }, { 23776, 10, -4 }, { 26416, 10, -4 }, { -1699, 10, -3 }, { 3618, 10, -4 }, { 13822, 10, -4 }, { -4691, 10, -4 }, { -15584, 10, -4 }, { -16377, 10, -4 }, { -8972, 10, -4 }, { 1615, 10, -3 }, { 25748, 10, -4 }, { -14741, 10, -4 }, { -29999, 10, -4 }, { -19662, 10, -4 }, { -15699, 10, -4 }, { -633, 10, -3 }, { 17909, 10, -4 }, { 25, 10, -1 }, { 2856, 10, -4 }, { 14986, 10, -4 }, { 13884, 10, -4 }, { -28465, 10, -4 }, { 10141, 10, -4 }, { -23736, 10, -4 }, { -265, 10, -3 }, { 19367, 10, -4 }, { 31037, 10, -4 }, { 35737, 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 "00510C0D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 971099, 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 { 56092, 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 { "10319926 262 17821721758636628785", "10369192 42 17174061220281201500", "11456790 92 18340782498655580889", "11524674 6 18408038516024144507", "11545043 162 17821727264916467069", "11640471 11 16199335169365385075", "117089 54 15359979086237014371", "11796584 16 17676202446703926714", "12422481 6 17846789485399030288", "12553582 1 18131082548945179885", "12633257 1 18059296560201811421", "12760667 363 18412540994316079112", "12788726 201 18266730294954210008", "13140716 1 17986950941304056447", "13383668 90 15357973400512829930", "13540713 5 17771900807722593461", "13583140 156 18189330333368667773", "13782708 43 18042410291125613571", "14739800 52 14620518869809258306", "14790565 3 17333923652703168608", "14840074 17 18060700580795469294", "14856354 85 17313106332691945807", "15183329 4 12540693717722599136", "15230672 131 16951394443167443290", "15352257 5 17167863067123924562", "16112460 7 17703790374798210088", "17980427 23 16128657483236081537", "20511986 3 16414926245218936915", "20739085 24 18128271149368991529", "21796203 349 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63097, 10, -2 }, { 162, 10, -1 }, { 274, 10, -2 }, { 211, 10, -2 }, { 176, 10, -1 }, { 199, 10, -2 }, { 27, 10, -2 }, { -947, 10, -2 }, { 52, 10, -1 }, { 15, 10, -2 }, { 117, 10, -2 }, { -205, 10, -2 }, { -112, 10, -2 }, { 124, 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 { 1419335, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3324, 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, 22, 25, 24, 18, 17, 27, 28, 19, 20, 7, 16, 13, 3, 23, 11, 26, 4, 21, 2, 14, 10, 12, 5, 9, 15, 6, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.36", "10 -0.33", "12 -0.09", "13 0.08", "14 0.27", "15 0.27", "16 0.18", "17 0.28", "18 0.28", "19 -0.15", "2 -0.56", "20 -0.15", "21 0.57", "22 -0.15", "23 0.09", "25 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "4 0.05", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 0.26", "7 0.27", "8 -0.15", "9 0.28" } }, { 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 { 58, 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 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "5 4 8 10 11 12 rings", "6 1 4 6 8 9 13 rings", "6 2 5 14 15 17 18 rings", "6 23 24 25 26 28 29 rings", "6 24 26 27 30 31 32 rings", "6 8 11 13 19 20 22 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }