70587984 -OEChem-04242420093D 57 60 0 1 0 0 0 0 0999 V2000 0.8644 -2.3714 1.9947 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 -0.5671 -2.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0687 -0.3933 -0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6545 -2.5402 -0.9126 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7609 -0.3894 -1.8457 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 -2.0642 -0.4257 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0909 -1.5902 0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9283 -2.9509 0.2599 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0304 -2.3560 -0.6275 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9998 -1.3437 0.3574 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9212 -1.8766 1.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9139 -1.4890 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6593 -3.3318 -1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7858 -3.1156 2.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 -0.7800 2.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3211 -1.5232 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8787 -0.6567 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9049 -0.0095 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3661 -0.4284 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7563 1.4858 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0598 0.8777 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4344 2.3142 -0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9404 2.0423 1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8457 1.0404 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9186 1.9293 -1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2968 3.6994 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8027 3.4274 1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4809 4.2559 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4905 2.2547 0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5634 3.1436 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3494 3.3063 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 -4.0090 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 -0.2821 0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 -3.9431 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2308 -2.8333 -2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 -4.0212 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2685 -1.7400 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6093 -3.5152 3.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5956 -3.9218 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 -2.8690 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 -1.1343 3.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 -0.4466 2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6044 0.1001 2.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8967 -0.2634 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8772 -0.4434 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9492 -1.2552 -0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2688 -0.6022 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0716 1.8927 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4051 1.4067 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9613 0.2292 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3073 1.8155 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8244 4.3445 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1668 3.8608 2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 5.3343 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1019 2.3817 1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4531 3.9627 -1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8511 4.2519 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 12 2 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 23 27 2 0 0 0 0 23 49 1 0 0 0 0 24 29 1 0 0 0 0 24 50 1 0 0 0 0 25 30 2 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 70587984 > 1 > 1 140 120 21 53 34 152 158 135 36 104 110 69 121 126 144 6 185 41 62 170 117 99 147 136 47 101 160 24 164 169 149 145 50 123 93 74 56 73 19 17 157 37 55 65 178 45 143 180 49 81 18 66 189 4 159 5 111 90 64 182 44 187 193 31 177 61 52 192 155 138 78 25 26 98 85 7 82 191 38 188 122 154 181 83 128 63 92 79 173 102 190 58 2 27 156 142 119 100 162 89 15 76 137 171 60 168 124 30 29 71 3 12 14 183 113 70 175 59 96 22 118 184 88 72 43 129 165 28 151 106 86 16 148 139 132 51 150 186 95 133 54 84 39 163 20 153 172 11 77 57 80 68 48 42 108 87 176 23 179 115 9 40 32 8 33 134 161 131 125 146 105 75 194 114 10 174 67 166 116 107 35 46 141 103 97 94 167 13 91 112 109 127 130 > 39 1 -0.45 10 0.36 11 0.23 12 0.58 16 0.66 17 0.57 18 0.2 19 0.42 2 -0.57 20 -0.14 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.43 30 -0.15 31 -0.15 37 0.37 4 -0.57 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.59 7 -0.65 8 0.44 9 0.28 > 8.8 > 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 11 14 15 hydrophobe 6 20 22 23 26 27 28 rings 6 21 24 25 29 30 31 rings 7 1 6 8 9 10 11 12 rings > 31 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 0435165000000001 > 84.5414 > 40.598 > 10074138 170 16806176587158409331 10673678 19 18131072627955711255 10675989 125 18343018874530374224 10692045 39 17459181889796855026 11070050 100 17095803217916475523 11456790 92 18114458947515576778 11479125 193 18342458175055290385 11578080 2 18337964462315787411 11828422 8 18338250327434643646 12104220 4 17676489471116643876 12422481 6 15864336996578777447 12633257 1 16443619233390227462 13383661 66 10807639113324195853 13944108 23 18340210670488410348 14251764 30 9655584001835227128 14251764 38 18191869139475898676 14556957 393 16271656606700725225 14705955 166 17608092284314569376 14739800 52 17969494923430255161 15163728 17 18339073899369955970 19438510 23 18334292093241132056 20691028 202 18201155439471754633 20715895 44 18343858914334910480 21033648 29 18113911489208705930 21388113 180 18410574023880613976 21475661 188 18410288129819788500 23569914 2 17244664985512343109 27425 322 18339357462513669247 2838139 119 18411692201372461494 3459 39 17458054946317810967 376196 1 18411417349684272606 508180 173 17902526895254737774 5223283 242 17627533552411582887 550186 72 17547287169284570471 57091435 61 18409721846644944905 5951187 136 18340771429575448390 6036956 94 17615408498921499932 6086070 43 18271537416327541558 7918774 8 10664101151424821153 7970288 3 10916869541850301524 > 608.38 15.53 5.67 2.01 13.36 3.29 -0.75 22.64 1.8 -3.16 -0.65 0.04 -1.08 2.51 > 1292.463 > 341.4 > 2 5 10 $$$$