67194801 -OEChem-04272400523D 66 69 0 1 0 0 0 0 0999 V2000 -4.6964 -1.5840 2.2303 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0844 -0.1519 -2.0651 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5484 2.4474 -1.1646 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5293 2.3277 1.4583 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 -0.2564 0.1499 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1223 1.4030 -0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 1.1493 -0.5386 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8636 0.6861 0.4230 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9386 -0.2043 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7393 -1.5486 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2229 -1.6469 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3637 1.3271 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4445 0.0922 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5230 -0.9390 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 -0.6033 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6364 2.4234 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 0.7345 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 1.6907 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1538 1.9627 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2016 -1.6652 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6198 1.2477 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7127 3.4430 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0352 3.2174 1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2777 0.6987 -1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4313 -2.1609 0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 -2.1912 -1.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4210 1.0787 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7128 0.3480 1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -3.1827 0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1253 -1.6215 2.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 -3.2131 -1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6069 -0.7206 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3149 0.0101 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 -3.7089 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4078 -0.8894 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5516 1.4540 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7369 -0.3084 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9558 0.1816 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2113 -1.5435 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1599 -2.3808 0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9691 -2.2323 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8031 -2.1279 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3314 0.6348 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3882 1.6944 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7935 -1.9877 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8874 2.8418 -1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 2.7520 -0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8909 4.1664 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6874 3.0532 -1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 4.0182 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 4.1378 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0923 3.5105 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 2.6556 2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 -0.0947 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5564 0.3296 -2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7906 1.5019 -2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3862 -1.8314 -2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3924 1.7543 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0872 0.4443 2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8784 -3.5801 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7068 -2.1307 2.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 -0.5579 2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9314 -1.7659 2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2894 -3.6249 -2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4178 -4.5042 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1035 -1.7215 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 3 12 1 0 0 0 0 3 46 1 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 13 2 0 0 0 0 6 18 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 18 47 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 26 57 1 0 0 0 0 27 33 1 0 0 0 0 27 58 1 0 0 0 0 28 32 2 0 0 0 0 28 59 1 0 0 0 0 29 34 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 34 2 0 0 0 0 31 64 1 0 0 0 0 32 35 1 0 0 0 0 33 35 2 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 M END > 67194801 > 1 > 1 49 44 65 60 48 75 46 59 52 57 55 24 25 63 58 19 53 71 3 50 36 16 78 42 61 74 79 67 30 68 70 4 37 41 66 73 38 77 20 34 43 23 12 56 33 9 21 69 7 32 64 14 10 26 45 72 15 39 54 13 62 80 47 35 22 5 27 18 40 51 76 28 31 8 11 17 29 2 6 > 39 1 -0.19 11 0.37 12 0.28 13 0.41 14 -0.15 16 0.2 17 0.12 18 0.16 19 0.57 2 -0.19 21 -0.14 24 0.3 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.14 31 -0.15 32 0.19 33 0.19 34 -0.15 35 -0.15 4 -0.57 45 0.15 46 0.4 47 0.15 5 -0.84 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 64 0.15 65 0.15 66 0.15 7 -0.48 8 0.37 > 8 > 9 1 3 acceptor 1 3 donor 1 4 acceptor 3 16 22 23 hydrophobe 3 5 6 13 cation 5 5 8 9 10 11 rings 6 20 25 26 29 31 34 rings 6 21 27 28 32 33 35 rings 6 6 13 14 15 17 18 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 04014FB100000001 > 148.7235 > 45.671 > 10119406 146 18341340981506092222 11007060 377 18333739009482094056 11135926 11 18266170644216387845 11488393 25 17629772166607565399 11513181 2 18058169410655424775 11578080 2 17272837960680637306 11756154 67 18049729512973847758 12156800 1 16047540089990628555 12788726 201 18131636672909690592 131258 38 17032200065533705043 13140716 1 18196937896664339410 14068700 675 18059846290811053641 14787075 74 18272368663622464057 14790565 3 18338799997001038084 14856354 85 17989203780499834343 15183329 4 18343584049455624614 17492 54 18412255164944014047 17980427 23 18041294183396143853 19958102 18 18059861649297541574 20197701 30 18338511920374425394 20775438 99 15900329832333263999 21236236 1 18410856516690331169 23559900 14 18187080710956552961 3383291 50 18341889671983493626 350125 39 18410856581436918660 392239 28 18342187665203360913 4258327 124 17822866385028605356 4403749 210 18339068316292694752 469060 322 14924223880258590466 484989 97 18122051273233347647 5171179 24 17626405431959681966 70251023 43 17331107807698113999 7226269 152 18408603694780015387 9896288 288 17844252826206456777 > 679.05 14.61 3.93 1.64 18.88 0.68 -0.15 -2.34 -0.53 -2.46 0.26 -1.6 0.35 -0.74 > 1471.97 > 375 > 2 5 10 $$$$