56496324 -OEChem-05042411173D 55 58 0 0 0 0 0 0 0999 V2000 -4.9974 0.5565 -1.8069 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4036 0.3985 -0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 -2.2644 -1.0514 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2239 0.9784 1.7769 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 1.6592 0.4952 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8243 0.6590 0.7645 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7385 2.1938 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2705 2.3233 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6594 2.9049 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0517 1.0077 1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 1.5900 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 -0.3766 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1441 2.7752 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 2.3899 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5427 -0.6485 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8006 -1.9414 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6401 1.3516 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 -1.4052 1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 3.8320 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7024 -0.0485 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5859 -1.1024 -1.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8995 -2.9722 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7264 -2.7021 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4452 -0.8552 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2861 -0.6091 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9041 -2.0915 -1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5981 -1.6383 1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2058 -3.0930 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0555 -2.8715 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8823 2.6163 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9959 1.1300 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1628 1.8896 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 3.3824 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4853 2.5052 -1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 3.9703 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6794 0.9303 2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9365 1.6505 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7406 3.3557 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3186 3.2292 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4390 1.8966 -1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 2.3613 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5401 -1.2242 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1983 4.3666 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6338 3.8943 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 4.3608 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2265 -0.4333 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2534 0.8207 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0246 -0.7308 -2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5797 -1.4077 -1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0984 -3.9833 -0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 -3.5025 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0239 -2.2716 -2.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4842 -1.4761 2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5625 -4.0573 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2951 -3.6623 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 24 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 11 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 17 2 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 19 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 16 22 2 0 0 0 0 18 23 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 56496324 > 1.6 > 1 49 73 38 7 46 43 52 76 29 51 72 37 9 5 21 58 50 80 77 10 32 15 8 67 71 40 13 54 74 62 75 30 20 56 79 33 25 6 69 11 63 47 2 17 31 26 44 78 19 66 35 12 16 55 3 34 42 59 4 60 36 68 41 70 18 53 28 45 14 22 64 65 48 82 61 84 57 83 27 23 24 39 81 > 33 1 -0.08 10 0.44 11 0.57 12 -0.14 13 0.18 14 0.3 15 0.08 16 0.08 17 0.2 18 -0.15 2 -0.36 20 0.28 21 0.28 22 -0.15 23 -0.15 24 0.04 25 0.23 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 4 -0.57 42 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.57 8 0.06 > 9.8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 4 7 8 9 13 hydrophobe 5 1 6 17 24 25 rings 6 12 15 16 18 22 23 rings 6 2 3 15 16 20 21 rings 6 24 25 26 27 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 035E10C400000001 > 65.8467 > 45.786 > 10391435 84 18338785775952883849 10928967 22 17988634259763382031 11315621 136 18334857246528820933 11443803 9 17825945112382386096 117089 54 18265338498682696491 12422481 6 17203608164351539149 12539747 167 16843350920480242440 13008946 335 8166420739824844284 13383661 66 17845669070324434174 1361 87 18041557061844775659 13690498 29 18114465553017489661 13692114 37 17979065309173764312 13782708 43 18273212006136162080 14950920 106 16702018738478670275 15274700 232 16831506770636109838 15361156 5 18114195107416516209 15799311 1 18337126596080115553 16993427 108 13684007788964466869 17909252 39 18411699910896955833 19246450 95 9511179587126483684 20567600 247 18412825780902524524 20715895 44 8430317948146403118 21196832 93 18336270123508352822 21599406 157 17749668493567422999 23559900 14 18336537249200131985 25222932 49 18412823577932429486 25269216 80 15719393971728120739 2748736 6 8286202725605586631 2838139 119 7853563604478852665 3089732 80 18411698773110449395 397638 26 10159705676824416455 437795 150 18269004089538739086 4435113 14 18129392518196237183 444735 86 18261660545987110947 46194498 28 18114739434259789164 484989 97 18270967847961359734 6201320 221 17047657022337681751 6431902 208 18410008841045007895 8863177 126 18272365373545406320 999808 66 17989208122738182908 > 573.09 20 4.52 1.4 4.61 0.75 0.1 -15.21 5.45 1.44 0.36 0.57 -0.28 1.13 > 1212.391 > 322.6 > 2 5 10 $$$$