68060051 -OEChem-04232405353D 44 45 0 0 0 0 0 0 0999 V2000 4.7627 0.0694 -1.4864 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 -0.7078 3.3041 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3222 0.9629 -0.8668 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 -0.3327 -0.9559 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3079 -0.4623 -2.7632 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -1.3272 1.8908 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4779 1.6595 1.0426 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 -0.9201 -0.1415 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5331 -0.2709 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8628 3.1316 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2269 -0.7295 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2091 -0.4581 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -1.3155 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -0.3552 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0146 -0.2473 -0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 -0.8138 1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2348 -1.1988 0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 -0.6267 2.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6691 1.8565 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5422 3.0158 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6576 4.3454 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7813 1.8437 -1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2122 -2.5151 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2329 -0.3788 -1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4308 -2.6466 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9411 -1.5784 -1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6654 3.2647 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9317 -0.3866 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8986 -0.2069 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 -0.8402 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 -1.0193 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0494 2.1780 0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0541 3.9271 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 2.8416 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6180 4.4086 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1052 5.2713 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8697 4.2917 1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5332 2.1247 -2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7963 2.1877 -1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 2.2642 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8253 -3.3561 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 0.4494 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9821 -3.5807 -0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8898 -1.6808 -1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 6 17 2 0 0 0 0 7 19 2 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 30 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 23 2 0 0 0 0 14 18 2 0 0 0 0 14 29 1 0 0 0 0 15 24 2 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 68060051 > 1 > 2 15 79 56 51 32 22 71 14 63 78 85 23 37 76 4 52 47 68 3 18 40 89 11 82 44 77 43 59 25 42 16 35 20 69 27 30 84 53 90 5 58 61 7 45 80 8 31 17 48 60 83 66 62 86 74 54 75 64 9 19 50 24 88 49 12 81 70 1 38 10 65 87 34 13 46 73 6 41 36 39 55 33 29 57 72 28 67 21 26 > 32 1 1.2 10 0.06 11 0.12 12 -0.15 13 0.09 14 -0.15 15 0.08 16 -0.15 17 0.54 18 0.19 19 0.66 2 -0.19 22 0.11 23 -0.15 24 -0.15 25 -0.15 26 -0.15 28 0.15 29 0.15 3 -0.23 30 0.37 31 0.15 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.65 6 -0.57 7 -0.57 8 -0.55 9 -0.01 > 7 > 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 10 20 21 hydrophobe 6 13 15 23 24 25 26 rings 6 9 11 12 14 16 18 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 040E839300000002 > 67.0494 > 40.615 > 10369192 42 16412357983419655672 10498660 4 18411412886822478725 10670039 82 18410294692619500892 10937287 8 17764307241588877317 10940486 97 17832696881995405722 11049842 53 18051688846092602674 12166972 35 17315044754421791906 12553582 1 18411416237498232875 12788726 201 18335415768808777699 13009979 54 17970045782644894498 13782708 43 17346597491070360662 13994607 96 17968673635415249505 14739800 52 18190161555849478992 14790565 3 17981599374190812737 14910302 57 17632850945141043055 15183329 4 17821732694431038286 15419009 47 17834972871428341046 15475509 8 18202845449167672279 15842332 3 17969213443683960026 15961568 22 18125143073480250960 17818456 19 17976800022376344858 1813 80 18058436776943642055 20642791 239 17822569516820338821 20693207 138 16988561350764159246 21033648 29 17203033145376725738 21033650 10 18339653239466997250 21864079 5 18188780435409818056 22182313 1 17274805948991910632 2297311 6 18341614853994764095 235170 7 17918279766155278766 23557571 272 18060129934117858361 23558518 356 18046619019736451427 23559900 14 18340761649702670287 25147074 1 17968370140046312226 3610482 184 17973197017725400012 46194498 28 17703507796468656020 5252454 2 17985553238950896937 5281201 14 17275383231198437962 531348 171 18198636436525231262 5895379 119 18337951178451081632 621550 5 17632300128749483139 6786 2 16981843103270177585 6823239 73 18060131051179082000 7808743 9 18268154158138545648 9849439 229 17836636436109991849 > 497.32 11.41 3.53 2.12 8.42 4.83 0.64 -3.09 -5.94 -5.56 0.42 2.93 -0.59 -1.66 > 1041.923 > 285.1 > 2 5 10 $$$$