5467324 -OEChem-04262403453D 65 69 0 1 0 0 0 0 0999 V2000 6.0623 0.4265 -0.8296 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 -0.2683 0.4886 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4816 2.7645 -1.4216 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1159 -1.2995 1.1398 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8035 -2.0555 1.2069 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6372 1.8675 0.5641 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3193 2.0546 -0.3560 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4524 0.4866 1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 0.9159 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6985 2.9141 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1919 0.0217 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 1.9890 -1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6402 0.6205 -2.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2164 -0.5839 1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 -1.7131 1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9182 0.7895 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3943 2.9313 2.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8858 2.6490 2.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 -0.2727 -2.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8063 -3.1525 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5737 -1.7244 -2.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8744 -3.5989 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6967 -2.7237 -2.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0072 -2.9263 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8415 1.6272 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0714 1.1116 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9842 -0.0895 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9731 -0.9199 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 3.3823 -2.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3725 -0.8195 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0612 -1.8378 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9926 -2.5665 1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 1.9168 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8837 3.0425 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8349 3.9011 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5866 2.5022 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8783 2.5940 -2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 0.0805 -2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5946 0.8098 -3.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2810 -0.5988 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 -1.9166 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 1.9823 2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 3.2219 1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 3.6824 3.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8135 2.5374 2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0233 3.4932 3.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7489 1.7569 3.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7183 0.1116 -2.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1475 -0.2428 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0709 -3.7666 1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7758 -3.3133 1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3993 -1.7461 -3.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6402 -2.0608 -2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0302 -4.6846 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 -3.4229 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4363 -3.6944 -2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6134 -2.3913 -2.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3044 -1.9686 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8969 -3.5645 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 1.5422 -1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3441 3.7171 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 4.2826 -2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 2.7485 -2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1044 -2.0856 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2328 -3.4905 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 16 1 0 0 0 0 2 27 1 0 0 0 0 3 25 1 0 0 0 0 3 29 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 4 41 1 0 0 0 0 5 28 1 0 0 0 0 5 32 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 34 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 19 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 40 1 0 0 0 0 15 20 1 0 0 0 0 16 25 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 28 2 0 0 0 0 28 30 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 M END > 5467324 > 0.8 > 3 7 4 2 6 5 1 > 27 1 -0.14 11 -0.2 14 -0.15 15 -0.33 16 0.08 2 -0.15 20 0.18 25 0.08 26 -0.15 27 0.08 28 0.17 29 0.28 3 -0.36 30 0.14 31 -0.14 32 0.38 4 0.03 40 0.15 41 0.27 5 -0.62 6 0.18 60 0.15 64 0.15 65 0.06 7 0.14 8 -0.18 9 -0.09 > 3.8 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 3 10 17 18 hydrophobe 5 2 16 25 26 27 rings 5 4 8 11 14 15 rings 5 5 28 30 31 32 rings 5 6 7 8 9 11 rings > 32 > 0 > 2 > 2 > 0 > 0 > 1 > 1 > 00536CBC00000003 > 118.6946 > 51.01 > 10622 236 18408878564308638666 11552529 35 18413108355670334394 11763715 3 17987795353618909148 12633257 1 18189918434160327960 12788726 201 18129677408029935729 13004483 165 17773592905205996839 14068700 675 18270661169388471582 14659021 117 17898542360011166220 15131766 46 16808736271180761316 15484559 13 15156134655569622340 18603816 31 17771051697733104278 19319366 153 17328595431922252806 20764821 26 18045218246133605962 20775438 99 17611990018696610311 21033650 10 14563078290919800303 23559900 14 18261672679132487472 23598288 3 18201455699891352857 3027735 51 18270666602665000111 3493558 16 14319902168858176803 4017518 198 17912086053489226438 44880168 125 18053943944910727930 46194498 28 16226340334115553958 469060 322 16844999212852689063 484985 159 18201425974665518447 497634 4 18261122867531068264 57527295 17 17838612611424646231 57527585 103 18114755827986829955 70251023 43 18114456880824229019 > 638.71 10.72 4.48 2.74 18.87 0.39 1.05 6.78 -1.31 -3.67 -0.46 -3.05 -0.67 -4.38 > 1378.904 > 354 > 2 5 10 $$$$