44272237 -OEChem-05092413523D 85 91 0 1 0 0 0 0 0999 V2000 2.8235 -1.7741 0.4176 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 -0.1036 2.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6054 0.4551 -1.9894 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1096 1.5160 -1.5899 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7978 -0.5899 -1.5501 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 0.3929 -0.1881 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7041 -0.1486 -0.0379 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5113 -1.3409 0.2224 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6932 -2.3848 1.4023 N 0 0 1 0 0 0 0 0 0 0 0 0 -7.9655 0.7649 -1.3815 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9231 -0.6538 1.0902 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4123 -0.5486 0.8624 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7548 -1.4564 -0.4869 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9745 1.5312 -0.4850 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5013 -2.0524 1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9361 -0.9002 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1207 -0.0939 -1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0529 0.1263 1.0862 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9785 -1.8488 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 -1.3290 1.0904 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3554 0.9581 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8160 -0.9103 0.5848 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8069 0.1840 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6895 -2.5113 -1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0187 2.5612 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4794 -2.2917 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4607 -1.7081 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0761 1.1500 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6637 -0.9154 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9776 3.7327 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1306 0.7074 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3896 -0.6058 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0298 -2.6271 -2.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2829 -3.8689 -0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3732 -2.4294 2.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1101 1.5563 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0393 2.5159 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5362 -0.5480 -1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 4.5076 -0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0027 4.6813 1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0926 2.9202 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0325 3.3797 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 -0.0177 1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 1.9846 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0773 -2.7855 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3466 -2.4124 2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7969 -0.2268 -0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8604 -1.4436 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7648 0.3738 2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4868 -1.3677 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4990 -2.7837 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4468 -1.3358 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4372 -0.6845 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1011 0.0813 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3254 1.1676 0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9413 -2.2398 -2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 2.9453 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 2.0927 1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 -2.5759 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7586 -3.0559 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5009 -1.6379 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0232 -2.6355 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7703 -1.8797 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1905 -0.5577 2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9988 3.3529 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8373 -2.9396 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 -1.6840 -2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9626 -3.3755 -3.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9849 -4.2091 -0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2647 -4.6292 -1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2814 -3.8412 -0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2797 -2.6064 3.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9032 -1.5118 3.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6999 -3.2666 3.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2371 2.9180 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0909 -1.3085 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5621 4.8571 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7141 3.8990 -1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2436 5.3850 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 5.1186 1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7105 5.5007 1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 4.1525 2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7892 1.0955 -1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8545 3.5967 -0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9813 4.4374 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 64 1 0 0 0 0 3 17 2 0 0 0 0 4 21 2 0 0 0 0 5 29 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 8 61 1 0 0 0 0 9 20 1 0 0 0 0 9 26 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 38 1 0 0 0 0 10 83 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 43 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 21 1 0 0 0 0 14 25 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 18 28 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 27 1 0 0 0 0 20 52 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 22 29 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 24 56 1 0 0 0 0 25 30 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 32 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 31 2 0 0 0 0 28 37 1 0 0 0 0 30 39 1 0 0 0 0 30 40 1 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 32 38 2 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 41 2 0 0 0 0 37 42 2 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 41 42 1 0 0 0 0 41 84 1 0 0 0 0 42 85 1 0 0 0 0 M END > 44272237 > 1 > 1 116 110 50 107 103 89 108 61 125 117 3 70 53 65 130 83 51 57 10 121 92 22 94 138 43 137 76 55 81 38 147 58 124 75 40 9 64 113 122 127 11 39 68 44 93 46 106 14 140 123 19 118 84 79 87 73 29 36 139 141 74 77 95 86 34 52 149 8 111 49 109 96 13 35 119 99 47 82 67 136 72 100 23 115 71 30 126 27 97 133 16 128 60 4 28 150 31 101 2 120 33 142 131 5 132 12 90 41 85 88 48 24 105 18 56 59 78 54 69 112 80 114 145 25 98 32 15 144 7 26 42 148 146 20 143 66 37 151 45 63 104 21 134 6 135 102 62 129 17 91 > 38 1 -0.56 10 0.03 11 0.3 12 0.86 13 0.64 14 0.36 16 0.3 17 0.57 18 0.14 2 -0.68 20 0.27 21 0.57 22 0.06 26 0.27 27 0.18 28 -0.14 29 0.57 3 -0.57 32 -0.18 35 0.27 36 -0.15 37 -0.15 38 -0.3 4 -0.57 41 -0.15 42 -0.15 5 -0.57 6 -0.66 61 0.37 64 0.4 7 -0.66 75 0.15 76 0.15 8 -0.73 83 0.27 84 0.15 85 0.15 9 -0.81 > 8.2 > 19 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 cation 3 24 33 34 hydrophobe 3 30 39 40 hydrophobe 5 1 6 12 13 17 rings 5 10 31 32 36 38 rings 5 7 11 15 16 19 rings 6 18 20 27 28 31 32 rings 6 28 31 36 37 41 42 rings 6 6 7 11 12 14 21 rings 6 9 18 20 22 23 26 rings > 42 > 3 > 4 > 0 > 0 > 0 > 1 > 4 > 02A38A6D00000001 > 112.9435 > 97.016 > 10673678 19 18272089448046503496 11062273 19 18127421042624791886 11719270 70 18273211967772308590 11991303 11 17131269189905536751 12728209 76 17775286075297017469 13811026 1 18411418380380867479 15082195 135 18131071515437875377 15183329 4 18040992921710133427 15328829 1 16845283908986689966 15461852 350 18201998824692435039 15773879 53 18343023268239771645 19053607 189 18342168922008682001 20511986 3 18041550434435801179 21033648 29 17385996338752178722 21859007 373 17241319150126952575 22122407 14 18412549829158753025 23191077 185 18270391818898663591 23559900 14 18269005184776413447 2838139 119 18411699877085667657 335507 130 18131064923290641847 4073 2 17603874441651870946 4144715 1 17896612858215744403 44880568 143 18200596883322293421 6086070 43 18202280350686240834 6371009 1 18202003201026765544 > 810.09 22.63 4.78 1.8 18.31 4.72 -0.21 11.4 1.32 -4.68 -0.36 -0.29 -0.86 0.91 > 1776.919 > 434.5 > 2 5 10 $$$$