7848598 -OEChem-04192400293D 50 52 0 0 0 0 0 0 0999 V2000 -5.9658 -1.9986 0.4348 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4657 -0.4428 0.1698 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 -2.3187 -0.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0560 2.3974 -0.8649 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 1.7188 0.5941 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1119 -0.9746 -0.2431 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1650 1.2665 -0.3937 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 -2.0414 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6011 0.3750 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0712 -2.2042 0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7864 -1.7530 -1.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7296 -1.2203 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2332 0.2779 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8349 -0.0248 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4511 -1.0569 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4071 0.2150 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0237 -1.0887 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 -0.0241 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9561 0.7557 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6804 1.1948 -1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 0.7621 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5256 1.3488 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3372 -1.8348 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0391 -1.3289 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4724 0.5250 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 2.0554 1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1509 2.4946 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5241 2.9249 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5209 -2.9807 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6989 -3.0859 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7453 -1.3469 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5568 -2.3460 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0670 -1.5708 -2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4004 -2.6122 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -0.8892 -1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 0.4036 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9532 0.7135 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4219 0.4706 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4462 0.1821 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9200 -1.6983 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5393 -0.9624 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8727 0.0874 2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3827 0.8691 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7056 1.7921 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7250 2.1405 -0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 -2.8718 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 -1.9770 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7146 2.3912 2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2244 3.1723 -1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8893 3.9373 0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 14 1 0 0 0 0 2 25 1 0 0 0 0 3 12 2 0 0 0 0 4 22 2 0 0 0 0 5 25 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 7 45 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 9 19 2 0 0 0 0 9 20 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 19 42 1 0 0 0 0 20 27 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 7848598 > 1 > 1 140 89 64 153 53 103 122 117 68 167 3 131 100 161 92 24 106 128 166 135 57 70 61 173 119 47 144 71 139 39 79 44 134 145 95 164 171 46 42 124 32 113 155 169 147 123 52 149 50 141 172 17 60 27 22 45 90 120 175 150 49 129 93 84 151 38 10 126 36 48 168 33 101 156 76 158 96 6 121 118 20 143 104 82 91 110 112 111 41 138 81 107 63 59 14 11 176 163 37 16 19 23 114 115 4 80 94 109 30 157 62 31 152 25 86 83 87 75 162 137 69 132 8 154 54 174 133 15 18 85 58 125 108 66 21 142 26 29 65 35 159 51 43 77 146 13 28 130 67 102 127 2 5 55 73 105 136 88 97 40 98 34 170 72 78 165 7 74 12 9 116 148 99 56 160 > 35 1 -0.33 12 0.57 13 0.12 14 0.34 15 0.1 16 0.06 17 0.23 18 0.09 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.57 23 -0.15 24 -0.15 25 0.63 26 -0.15 27 -0.15 28 -0.15 3 -0.57 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.48 7 -0.55 8 0.3 9 0.12 > 7.8 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 8 10 11 hydrophobe 6 13 15 18 21 23 24 rings 6 9 19 20 26 27 28 rings 7 1 7 13 15 16 17 22 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0077C29600000001 > 115.3202 > 40.601 > 10835480 77 18410852174768753025 11007060 377 18187086157554456835 11719270 70 18272084972717390070 11761917 116 17486478585065404879 11991303 11 17346876793057195359 12516196 113 18202845474251836121 12616971 3 17774994683578254950 13533116 47 18343868809992307730 14461889 52 18335700610781437970 14840074 17 17060624425422969477 15082195 135 18263094339367774908 15183329 4 17022620879887911471 17844677 252 18411427185063850328 20157964 124 18412825794272476290 20511986 3 18408877456201190679 21279426 13 18410575067810445833 21792934 111 18271235049869832432 22149856 69 18271823340610523715 23081809 10 16988853765080296395 23522609 53 17630352868071979001 23559900 14 18410572877234589896 239999 70 18341899572125515582 24771750 20 17830744518506181853 29717793 49 18131072597827623766 3004659 81 18333733490169394186 34797466 226 18130235946556137028 394071 54 15984532438379009472 4073 2 17968662734239912170 44317340 157 18344144795642085694 504579 68 18131080328768776140 5104073 3 18410582781677250826 5283173 99 18261954055256391149 9831232 110 18200318714895933774 9962374 69 17988637485490283886 > 546.64 22.72 2.92 1.11 18.11 0.45 0.13 3.17 3.53 -3.26 0.19 -1.41 0.02 2.01 > 1150.297 > 307 > 2 5 10 $$$$