PC-Compounds ::= { { id { id cid 10228 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 6, 15, 8, 18, 15, 5, 6, 8, 9, 19, 20, 7, 10, 12, 11, 13, 21, 11, 22, 23, 14, 24, 16, 17, 15, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, 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 }, conformers { { x { { -11361, 10, -4 }, { 24858, 10, -4 }, { -28506, 10, -4 }, { 6708, 10, -4 }, { -2545, 10, -4 }, { 218, 10, -3 }, { 10622, 10, -4 }, { 20043, 10, -4 }, { -9561, 10, -4 }, { 23973, 10, -4 }, { 28657, 10, -4 }, { 5233, 10, -4 }, { -22808, 10, -4 }, { -7606, 10, -4 }, { -16742, 10, -4 }, { -2914, 10, -3 }, { -32632, 10, -4 }, { 38627, 10, -4 }, { -9268, 10, -4 }, { 3139, 10, -4 }, { -2937, 10, -4 }, { 30831, 10, -4 }, { 39132, 10, -4 }, { 11776, 10, -4 }, { -11701, 10, -4 }, { -21607, 10, -4 }, { -35099, 10, -4 }, { -3566, 10, -3 }, { -28449, 10, -4 }, { -37733, 10, -4 }, { -40236, 10, -4 }, { 40733, 10, -4 }, { 40757, 10, -4 }, { 45172, 10, -4 } }, y { { 10919, 10, -4 }, { -20491, 10, -4 }, { 26103, 10, -4 }, { -4851, 10, -4 }, { -1527, 10, -3 }, { 8088, 10, -4 }, { 17971, 10, -4 }, { -795, 10, -3 }, { -23042, 10, -4 }, { 14779, 10, -4 }, { 1838, 10, -4 }, { 31256, 10, -4 }, { -24318, 10, -4 }, { 33857, 10, -4 }, { 23559, 10, -4 }, { -32254, 10, -4 }, { -17418, 10, -4 }, { -22776, 10, -4 }, { -10811, 10, -4 }, { -22516, 10, -4 }, { -28331, 10, -4 }, { 2226, 10, -3 }, { 133, 10, -4 }, { 3898, 10, -3 }, { 43749, 10, -4 }, { -37173, 10, -4 }, { -25733, 10, -4 }, { -40022, 10, -4 }, { -9806, 10, -4 }, { -24831, 10, -4 }, { -12301, 10, -4 }, { -33248, 10, -4 }, { -21497, 10, -4 }, { -16689, 10, -4 } }, z { { -4505, 10, -4 }, { -3977, 10, -4 }, { -4662, 10, -4 }, { -4275, 10, -4 }, { -9638, 10, -4 }, { -1788, 10, -4 }, { 3204, 10, -4 }, { -1689, 10, -4 }, { 1224, 10, -4 }, { 5772, 10, -4 }, { 3323, 10, -4 }, { 5564, 10, -4 }, { 3287, 10, -4 }, { 2969, 10, -4 }, { -2318, 10, -4 }, { 1436, 10, -3 }, { -5803, 10, -4 }, { -1049, 10, -4 }, { -17003, 10, -4 }, { -15629, 10, -4 }, { 8076, 10, -4 }, { 9674, 10, -4 }, { 5564, 10, -4 }, { 9449, 10, -4 }, { 4706, 10, -4 }, { 20601, 10, -4 }, { 20825, 10, -4 }, { 10238, 10, -4 }, { -12376, 10, -4 }, { -12046, 10, -4 }, { 212, 10, -4 }, { -3464, 10, -4 }, { 9619, 10, -4 }, { -7382, 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 "000027F40000000D" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 583818, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25399, 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 { "104564 63 18339930444692619796", "10967382 1 17907571785225622740", "1100329 8 18194678172620123336", "11578080 2 16843572055254961347", "11680986 33 18342446028992628336", "116883 192 18411978065832330119", "12553582 1 18195525028939997478", "13032168 30 17626375723580724248", "13052359 8 18119250554047762402", "13140716 1 18341612560138855856", "14790565 3 17545045260812735725", "14866123 147 17904198131280911914", "15042514 8 18193840332234045938", "16945 1 18125147492800261142", "193761 8 18412539916711895516", "19591789 44 17331118291396200750", "20157964 124 17619065475413147071", "20645476 183 17759546386399778798", "20739085 24 17686629347546339305", "21665062 11 17544764881320626387", "22182313 1 18202281433761758932", "2334 1 18341324543916566228", "23558518 356 18337382756018079462", "23559900 14 17911515395161460214", "23598291 2 17411350114605412599", "2748010 2 18272080609040432908", "3091708 16 8991411921492256410", "352729 6 18197220243804325862", "43471831 8 17112692592866548266", "54173680 148 18339080376534104846", "58807428 26 17259337770314856162", "7832392 63 16322312580555974472", "81228 2 18335415768423441299", "8809292 202 18268145357728885596" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35282, 10, -2 }, { 518, 10, -2 }, { 472, 10, -2 }, { 9, 10, -1 }, { 653, 10, -2 }, { 9, 10, -1 }, { 12, 10, -2 }, { -54, 10, -2 }, { 189, 10, -2 }, { -326, 10, -2 }, { -59, 10, -2 }, { 55, 10, -2 }, { 0, 10, 0 }, { 33, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 747052, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1981, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 13, 22, 3, 19, 21, 20, 4, 14, 8, 6, 9, 12, 15, 11, 2, 18, 17, 5, 23, 7, 1, 10, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.23", "10 -0.15", "11 -0.15", "12 -0.18", "13 -0.28", "14 -0.14", "15 0.71", "16 0.14", "17 0.14", "18 0.28", "2 -0.36", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.57", "4 -0.14", "5 0.28", "6 0.08", "7 0.03", "8 0.08", "9 -0.29" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 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 { "5", "1 2 acceptor", "1 3 acceptor", "3 13 16 17 hydrophobe", "6 1 6 7 12 14 15 rings", "6 4 6 7 8 10 11 rings" } } }, count { heavy-atom 18, 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 } } }