60055035 -OEChem-04252423003D 49 49 0 1 0 0 0 0 0999 V2000 1.9993 1.5287 -0.1432 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1209 0.8269 -1.0997 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 2.7582 -0.7974 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 1.5386 1.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6676 0.9289 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 -0.9504 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 2.3977 -0.1044 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2520 -1.5333 -0.2307 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6336 0.4271 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5374 -1.3243 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7532 0.0532 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2361 -1.8261 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6989 -2.2593 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2475 2.7774 0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 -2.4456 0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9608 3.0058 -1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4956 -2.2979 -1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5765 -2.0763 -1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5684 -2.1514 1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2406 2.3488 2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4331 -1.7269 2.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1814 2.9011 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 -0.8326 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7754 0.4122 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 -2.9007 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -3.2913 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1463 2.4060 0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3413 3.8720 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 -2.8427 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8876 -3.3168 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9344 2.8230 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 4.0917 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2214 2.5828 -2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8505 -3.1779 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 -1.6553 -2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5329 -2.6472 -1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9761 -2.1673 -2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3589 -2.8422 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0682 -1.0978 -1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3539 -2.9148 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9626 -2.3007 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0548 -1.1734 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3615 2.7426 2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1290 2.7431 2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2531 1.2629 2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 -1.3580 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6809 -2.4154 3.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 -0.8837 2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9485 1.3467 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 2 49 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 23 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 26 1 0 0 0 0 14 20 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 21 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 M END > 60055035 > 0.8 > 6 59 75 100 95 99 92 76 102 83 22 91 103 78 84 60 93 66 56 11 45 65 88 55 79 94 67 38 7 64 27 101 97 61 68 81 89 37 71 96 86 62 2 53 12 51 28 58 63 5 54 98 90 47 50 72 34 14 52 87 29 77 36 19 21 57 41 69 31 73 13 49 44 8 80 46 1 74 16 82 30 18 25 70 42 43 15 39 40 26 23 17 85 35 48 32 33 20 24 4 10 3 9 > 16 1 1.49 10 -0.14 11 -0.15 12 -0.15 13 0.14 2 -0.68 24 0.15 25 0.15 3 -0.65 4 -0.65 49 0.5 5 -0.14 6 -0.14 7 0.14 8 0.14 9 -0.01 > 6 > 10 1 16 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 3 13 18 19 hydrophobe 4 1 2 3 4 anion 6 5 6 9 10 11 12 rings > 21 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 03945DFB00000006 > 64.3532 > 50.804 > 104564 63 18342469178681711437 10967382 1 17618228303885192775 11578080 2 17275099509679843666 11680611 10 18188204282716249690 116883 192 18271238331604797567 12160290 23 18195804060122410815 12553582 1 18268994365753638927 12633257 1 17540848008644378409 13083527 12 18121467341446260970 13132413 78 18054804029243479201 13140716 1 18410570665611541827 13172582 1 17833269718651559064 13583140 156 16735252383017634212 14178342 30 18411979161555704728 14223421 5 18413105065319144856 14790565 3 17761795239887595021 14955137 171 17693676104609929155 15042514 8 17904770972496204899 16945 1 17900249007778022279 18981168 100 15626504990516967779 193761 8 18411705356867819029 19591789 44 17907033776337083053 20510252 161 18055357087275775584 20600515 1 17325991436295273921 20905425 154 18411414025378968582 21041028 32 18339656615317001627 21421861 104 18334298690521979875 21501502 16 18410858724524865990 22112679 90 18117275852881771354 23184049 29 18337100181609219362 2334 1 18410292557773094623 23388829 49 18196944481244875437 23419403 2 17402829805611800237 23526113 38 17752176613488798023 23558518 356 18263661695619706548 238 59 17402008659721139199 2748010 2 18410570704097364591 3060560 45 17763453315810778927 34934 24 18125714832205503983 350125 39 18341343222797953640 352729 6 18197216954075479479 394222 165 16954772396444196952 484985 159 15369160849920571834 589210 1 18411420583393167708 70251023 43 18341620325451211951 81228 2 18267576910650316111 9981440 41 16408380847565997098 > 418.41 5.22 4.33 1.68 0.34 0.93 0.64 -2.54 0.72 -2.33 -0.4 0.21 -0.01 -0.99 > 837.911 > 250.6 > 2 5 10 $$$$