23271677 -OEChem-03292406483D 44 43 0 1 0 0 0 0 0999 V2000 1.0387 -2.2270 0.4007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 -1.1063 -1.2934 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 0.1728 0.8763 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1347 0.1359 0.5733 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8143 1.4424 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3091 -0.3409 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 0.1885 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6563 -0.6564 2.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 1.8033 -1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5102 2.6254 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3376 1.3549 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5053 -1.1113 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8212 1.5538 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2660 0.3952 -1.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7507 -0.7594 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3139 -3.4709 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 1.2001 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 -0.0205 1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 -1.4378 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8291 -0.0564 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0708 -0.4208 2.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6392 -0.4151 2.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6434 -1.7351 1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1354 2.0083 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3548 1.0234 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 2.7151 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 2.9247 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 3.5164 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7859 2.3790 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6430 0.6659 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8118 1.0267 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7665 2.3305 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0992 2.2629 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6804 1.4727 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8102 2.0127 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6361 1.1173 -2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2960 0.7679 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 -0.5468 -2.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4857 -0.8996 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7564 -1.7467 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7756 -0.3719 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8916 -4.2741 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 -3.6240 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8412 -3.4934 -1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 M END > 23271677 > 0.8 > 1 23 11 13 21 26 20 5 3 17 16 25 19 18 28 6 27 7 24 15 2 8 10 14 12 22 4 9 > 5 1 -0.43 12 0.66 16 0.28 2 -0.57 4 0.06 > 6 > 5 1 2 acceptor 1 8 hydrophobe 4 5 9 10 11 hydrophobe 4 7 13 14 15 hydrophobe 5 3 4 5 6 7 hydrophobe > 16 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 016318FD00000001 > 61.3544 > 25.447 > 1 1 18339077193799632846 121448 382 17625230367577304823 12326174 3 18115010923094170906 12423570 1 13447994005292470808 12553582 1 17762621689894244551 12932764 1 17386003906679583681 13464514 151 18261959531334340872 14614273 12 17405722848580384266 14648413 74 18337104549954592561 14817 1 16255257648317496274 15775835 57 18129668628579004869 15852999 172 18041275568759300259 16945 1 18342164570810593617 18186145 218 18114183012629887289 20511035 2 17824542113389116016 20645477 70 18273210872866313119 20711985 344 17114368252866753379 21028194 46 18042681878654883977 21524375 3 18042964474517708736 21947302 44 18113621191925700393 22112679 90 17273435884315229738 22802520 49 18116151069676669901 230 275 17968370234198177109 23419403 2 17464583811893355130 23526113 38 17605013419575750490 23552423 10 18343298133260891051 23557571 272 17606413287399809163 23598291 2 17845108272228054153 25 1 18335988605418055632 257057 1 17760927346881267042 2748010 2 18191038986901094954 305870 269 18409721889547054016 3060560 45 18338507633859829940 58051976 378 18269833275913763495 6049 1 18041001692228602021 6338986 31 17836645227902186866 6992083 37 17481150003381069785 7364860 26 18411979126747131483 74978 22 18266454309451936487 7832392 63 18197782089972712273 81228 2 17258490046528327690 > 317.53 5.15 2.9 1.49 3.74 1.92 0.12 -1.5 -1.2 -2.35 -0.07 0.46 -0.13 0.45 > 603.499 > 198.5 > 2 5 10 $$$$