58119874 -OEChem-05092410013D 56 58 0 1 0 0 0 0 0999 V2000 -0.4195 -1.0272 -0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7962 2.4942 -0.2252 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0182 2.5657 -1.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8581 0.3121 0.3152 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 0.3153 -0.0415 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7981 1.8047 0.7802 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5617 -0.6002 1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5519 -0.3462 -0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8702 -1.0971 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8271 -0.8349 -1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6296 -1.7585 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 0.8149 0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1964 2.1183 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9302 2.6966 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9659 0.7405 -0.0166 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2675 -1.0791 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 0.8189 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9270 -1.4945 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5696 1.2844 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0693 1.8258 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 -0.4923 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3271 1.4547 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2293 1.6266 1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2828 -2.0486 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6343 -2.8696 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9756 -3.4067 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 -3.8177 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8069 -0.0799 2.1615 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.9268 -1.4574 1.4879 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.0573 0.3421 -1.6552 H 1 0 0 0 0 0 0 0 0 0 0 0 -3.8721 -1.1955 -0.8112 H 1 0 0 0 0 0 0 0 0 0 0 0 -7.5617 -0.2538 0.4872 H 1 0 0 0 0 0 0 0 0 0 0 0 -7.3527 -1.8091 1.2897 H 1 0 0 0 0 0 0 0 0 0 0 0 -5.5696 -1.3620 -2.5767 H 1 0 0 0 0 0 0 0 0 0 0 0 -6.4451 0.0265 -1.9346 H 1 0 0 0 0 0 0 0 0 0 0 0 -7.5857 -2.0125 -1.2120 H 1 0 0 0 0 0 0 0 0 0 0 0 -6.0811 -2.6974 -0.5974 H 1 0 0 0 0 0 0 0 0 0 0 0 -2.8442 0.0565 0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8237 1.0501 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9991 2.8620 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0072 1.9671 -0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0842 2.8929 1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 3.6474 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6755 -0.0745 0.0670 H 1 0 0 0 0 0 0 0 0 0 0 0 -0.6447 1.1483 1.5406 H 1 0 0 0 0 0 0 0 0 0 0 0 4.8336 2.4225 -1.4342 H 1 0 0 0 0 0 0 0 0 0 0 0 6.4057 1.6471 -1.3485 H 1 0 0 0 0 0 0 0 0 0 0 0 5.0734 0.8376 -2.1817 H 1 0 0 0 0 0 0 0 0 0 0 0 4.7303 2.5980 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3025 1.8302 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9080 1.1308 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3431 -1.8391 0.1736 H 1 0 0 0 0 0 0 0 0 0 0 0 0.6080 -3.2297 0.0969 H 1 0 0 0 0 0 0 0 0 0 0 0 4.7717 -4.1411 0.3142 H 1 0 0 0 0 0 0 0 0 0 0 0 2.4059 -4.8736 0.2786 H 1 0 0 0 0 0 0 0 0 0 0 0 -1.0557 -0.3121 -0.2492 H 1 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 56 1 0 0 0 0 2 19 2 0 0 0 0 3 20 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 6 45 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 24 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 21 1 0 0 0 0 18 25 2 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 M ISO 8 28 2 29 2 30 2 31 2 32 2 33 2 34 2 35 2 M ISO 8 36 2 37 2 44 2 45 2 46 2 47 2 48 2 52 2 M ISO 4 53 2 54 2 55 2 56 2 M END > 58119874 > 1 > 3 20 51 9 53 23 1 10 31 29 36 54 13 19 44 16 45 17 6 5 38 4 26 21 27 34 33 49 2 52 40 11 25 48 12 41 28 50 55 22 37 32 46 8 15 30 47 18 39 24 14 7 35 42 43 > 27 1 -0.53 12 0.27 14 0.3 15 0.3 16 0.12 17 0.03 18 0.03 19 0.62 2 -0.57 20 0.62 21 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 4 -0.81 45 0.37 5 -0.48 52 0.15 53 0.15 54 0.15 55 0.15 56 0.45 6 -0.73 7 0.27 8 0.27 > 8.2 > 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 3 15 22 23 hydrophobe 6 16 18 24 25 26 27 rings 6 4 7 8 9 10 11 rings 6 5 16 17 18 19 21 rings > 27 > 0 > 1 > 0 > 0 > 20 > 1 > 7 > 0376D6C200000003 > 60.084 > 45.695 > 10447042 23 18411415116337532925 11136131 41 18261665983737883410 11443803 9 18115028636779528576 11552529 35 17983292621405829017 11963148 33 18335136557001030403 12107183 9 17765441950436253729 12596602 18 17346885567548454905 13533116 47 18412265025608917371 14394314 77 18272938228617124449 1454969 45 18334863861237730676 14787075 74 18131071571082994520 14790565 3 18191599751286641612 15196674 1 18338239254249259313 15250474 111 18270679753948805315 15483637 11 18048036565092531563 15537594 2 18202001058170140639 17492 89 18268149755854894739 19319366 153 18268987755555754052 19377110 9 18202561770012960803 20028762 73 18272090555931522094 21197605 99 18412546535119816402 21315763 178 18273217517333602897 221490 88 18192150399994011428 22149856 69 18338248097956193913 22224240 67 18270394010133786192 23559900 14 18051686642636586880 23572383 38 18113903788348091083 314194 84 18412547630610023531 350125 39 18338237064607034082 4098825 35 18187079530446714757 46194498 28 17458907158435347885 463206 1 18269837678698463923 5104073 3 18199188395119038345 59755656 215 18409172142302047110 6431902 208 18410012144091110491 > 523.1 15.74 3.88 1.11 21.76 1.94 -0.16 4.96 -0.66 -3.94 0.27 0.88 -0.26 -1.19 > 1097.547 > 294.4 > 2 5 10 $$$$