67132718 -OEChem-05142400263D 82 86 0 1 0 0 0 0 0999 V2000 -0.0445 4.3587 0.5121 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7019 -1.6548 1.0019 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 -0.2693 -0.3275 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2165 -1.6294 0.7603 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2608 2.1570 -0.2835 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6941 -2.8298 1.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 -0.9759 -0.9296 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8662 -0.9050 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8664 -0.9618 -1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2602 -0.9352 1.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2601 -0.9933 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 -0.2437 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5459 -1.6571 1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2810 0.8507 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3734 -2.7912 0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4654 0.5664 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 1.6076 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6314 2.8821 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3607 3.1977 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 -0.8082 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 2.5306 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 -2.2316 -1.2467 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4333 1.3758 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 3.8905 1.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5627 -1.8024 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2982 -4.1536 1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6043 -2.4171 -2.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4725 2.3702 -2.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 3.0515 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0814 2.3785 2.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5022 3.6347 2.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 -2.3441 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6124 2.7307 -3.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6902 3.4122 -1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2724 -2.3036 -3.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2412 -3.5849 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5777 -1.2065 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7214 3.2517 -2.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4704 -3.6881 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8067 -1.3095 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2531 -2.5504 0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2056 -0.3473 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4738 -1.9290 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5324 -1.9873 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9429 -0.4424 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5943 0.0903 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1839 -1.4573 2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9172 -1.5447 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6515 0.0310 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1329 -1.2424 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 -0.0617 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4567 -1.8520 2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0332 -0.6799 1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4602 -2.7243 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8378 -3.7281 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8049 -3.0260 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9111 0.4014 1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0192 -0.1752 -1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8523 4.8848 1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6986 -1.9312 -0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5524 -1.8359 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1790 -0.7941 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2806 -4.1894 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4228 -4.4268 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6844 -4.9199 1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0463 -3.3983 -2.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 -1.6669 -3.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 1.9965 -2.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5482 3.1698 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0364 2.1716 2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0029 4.4151 3.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6344 2.6120 -4.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5550 3.8141 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8472 -1.2989 -3.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4116 -2.5136 -4.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5464 -3.0217 -3.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6416 -4.4789 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2669 -0.2298 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6089 3.5326 -3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8182 -4.6542 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4181 -0.4244 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2105 -2.6307 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 20 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 6 15 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 7 58 1 0 0 0 0 8 10 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 11 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 14 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 15 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 16 2 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 27 1 0 0 0 0 22 32 1 0 0 0 0 22 56 1 0 0 0 0 23 30 1 0 0 0 0 23 57 1 0 0 0 0 24 31 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 35 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 33 1 0 0 0 0 28 68 1 0 0 0 0 29 34 2 0 0 0 0 29 69 1 0 0 0 0 30 31 2 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 33 38 2 0 0 0 0 33 72 1 0 0 0 0 34 38 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 39 1 0 0 0 0 36 77 1 0 0 0 0 37 40 2 0 0 0 0 37 78 1 0 0 0 0 38 79 1 0 0 0 0 39 41 2 0 0 0 0 39 80 1 0 0 0 0 40 41 1 0 0 0 0 40 81 1 0 0 0 0 41 82 1 0 0 0 0 M END > 67132718 > 1.2 > 1 95 4 18 9 65 77 37 20 43 68 82 34 8 94 5 31 15 33 50 78 71 7 70 39 42 35 67 90 46 14 93 32 88 17 97 22 74 87 25 63 30 58 79 23 73 75 10 53 89 72 81 36 52 60 76 6 51 59 19 64 83 69 11 98 84 3 47 85 2 28 91 26 24 13 21 61 16 80 56 57 55 40 96 54 12 29 49 48 45 38 62 41 44 27 92 86 66 > 54 1 -0.57 10 0.27 11 0.27 12 0.41 13 0.27 14 -0.03 15 0.27 16 -0.01 17 0.03 18 0.09 19 0.54 2 -0.57 20 0.62 21 0.12 22 0.44 23 -0.15 24 -0.15 25 0.27 26 0.27 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.81 40 -0.15 41 -0.15 5 -0.29 57 0.15 58 0.37 59 0.15 6 -0.81 68 0.15 69 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 73 0.15 77 0.15 78 0.15 79 0.15 8 0.27 80 0.15 81 0.15 82 0.15 9 0.27 > 12.2 > 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 35 hydrophobe 1 4 cation 1 6 cation 1 7 donor 6 17 18 23 24 30 31 rings 6 21 28 29 33 34 38 rings 6 3 4 8 9 10 11 rings 6 32 36 37 39 40 41 rings 6 5 14 16 17 18 19 rings > 41 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 04005D2E00000001 > 132.742 > 60.922 > 10290309 65 17912056642513422528 10462674 369 18337685134991412974 10675989 125 16397179843794668764 11297750 10 18335417976095043429 11828532 37 18042698367003393683 12342043 65 18409446998702395891 12788726 201 17479999905839750640 13540713 4 18337092515029610873 13636023 51 18198344150535425466 13782708 43 18408323259322761338 14725015 67 18334859420241735067 15064986 96 17632304458118656709 15420108 30 17187000341957476069 15775530 1 18341317968464567580 18393751 57 17621867017237798009 19301679 30 18341897410965318225 1979834 28 18124034787249600033 21344244 78 17203620280238399786 22182313 1 18339623608087364308 23559900 14 18198318703540199752 244849 19 18338779174482661388 24771750 20 18342446072433665748 25269216 80 17967530165092559080 4066623 53 18113908194657391567 4112364 45 15410892993867701026 5171179 24 18342160181517787872 57527358 35 17531540797881962782 > 807.12 17.96 6.47 2.69 17.47 2.62 1.86 -28.5 -7.96 1.1 -0.99 -0.04 1.14 8.14 > 1728.383 > 446.3 > 2 5 10 $$$$