56659141 -OEChem-04232418243D 58 60 0 1 0 0 0 0 0999 V2000 2.1602 -0.9305 -1.2489 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 -1.8478 -0.2621 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -0.2526 -2.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0714 -1.8628 -1.8875 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 -1.6727 0.1022 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.8523 0.9239 -0.0717 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2991 -2.5917 -0.1300 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2704 -3.4620 1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3453 -2.2909 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7446 -3.6626 1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1363 0.3118 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5566 1.4126 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5236 0.1683 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9470 -2.6371 -0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1189 1.5954 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3643 2.3702 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3313 1.1258 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7517 2.2267 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3744 1.0636 1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 2.3025 -0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0921 -0.1236 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6477 1.9466 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2882 1.1451 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1265 2.1346 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 1.2393 1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9032 2.4782 -0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6034 0.1208 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7472 -1.2310 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5016 -3.1958 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 -4.4077 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2234 -2.9434 1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3289 -1.6650 2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3791 -2.3893 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 -4.0004 2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1634 -4.4048 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0082 -0.6772 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8183 -1.9929 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2232 -3.4450 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6617 -3.0446 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9308 3.2354 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4116 1.0140 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3807 2.9720 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8558 0.5163 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0455 2.7253 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8117 -0.4673 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5703 1.9349 -0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5741 1.4912 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4110 2.4356 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4107 2.9684 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5777 0.8207 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3873 3.0297 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5892 0.6537 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9487 0.4511 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1476 -0.7921 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8700 0.8934 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9780 -0.9263 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3230 -2.1376 0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6888 -1.5046 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 52 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 25 1 0 0 0 0 19 43 1 0 0 0 0 20 26 2 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > 56659141 > 1 > 1 15 48 94 60 63 22 42 71 93 112 105 68 64 104 44 81 37 50 9 58 101 89 57 95 76 46 2 79 19 38 77 74 12 92 69 4 70 111 30 87 21 108 24 91 54 80 100 56 13 113 3 73 10 5 82 49 11 102 35 41 109 53 107 31 20 90 67 103 88 114 26 33 51 52 99 7 29 28 43 78 83 8 106 86 27 98 23 55 25 97 59 18 45 75 85 39 96 110 61 32 65 66 72 36 40 34 84 47 16 14 17 62 6 > 30 1 1.45 11 -0.01 13 -0.15 14 0.28 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.56 20 -0.15 22 -0.14 23 0.27 24 0.41 25 -0.15 26 -0.15 3 -0.65 36 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.85 50 0.15 51 0.15 52 0.36 6 -0.9 7 0.64 9 0.36 > 9 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 3 21 27 28 hydrophobe 5 5 7 8 9 10 rings 6 11 12 13 16 17 18 rings 6 15 19 20 22 25 26 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03608CC500000001 > 63.8473 > 45.688 > 10006869 2 18411129208886468695 10319688 67 18198881769631487600 108634 29 18340219568995736503 1100329 8 18266177425299847789 11578080 2 14636290441150432644 12156800 1 17911485969327211482 12293681 4 17761486294157420002 12838862 33 18339623629910139405 13402501 40 18340488962777627833 1361 2 18334858363199810057 14787075 74 18131630105857397545 16728300 4 17317010617394557328 17093844 170 18338518650271738737 17134984 74 18336256921459191479 17138139 8 17915723466055751943 20567600 347 18187083931790842930 21197605 99 18199471154617985015 21304304 249 18334008368455964666 21344244 181 17774735202981621302 22224240 67 18341043116380239920 22393880 68 18194690263180142605 22956985 138 17899684666709183634 23516275 137 17273724051236727063 239999 70 18201442445458545948 25222932 49 18412538847465525439 3052486 1 18262521523457054306 338550 245 18263647436470488125 404807 78 17677912295403528627 4073 2 18409173216798648185 4340502 62 18343579659376782808 463206 1 18269836570665129007 469060 322 17677039252857948431 59755656 215 18272940427149288620 > 552.51 12.16 4.14 1.33 22.23 3.18 -0.22 -3.73 -0.36 -1.85 1.04 -0.81 0.51 0.29 > 1146.277 > 317 > 2 5 10 $$$$