70397853 -OEChem-03292406263D 57 60 0 1 0 0 0 0 0999 V2000 3.4915 -0.4806 1.1747 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 -1.4974 -1.6592 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7353 -3.2144 0.1102 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2858 -0.2862 1.2459 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1566 -2.9814 0.5932 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 1.1322 0.1219 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 3.3286 -0.1148 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4242 1.0145 -0.0952 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3904 3.2265 -0.4552 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7313 1.3087 -0.3517 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 5.2093 -0.5668 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6624 -1.0523 -0.9669 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3312 -0.3245 0.3319 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5362 -2.1894 -0.4763 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3353 -1.5230 0.6363 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6265 -0.8840 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 1.6653 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8852 2.1702 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9554 3.0279 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1720 3.8173 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 1.8816 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1893 -0.0157 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4547 -0.2901 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3621 -1.0611 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8006 -2.3810 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3623 0.8101 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8930 -1.6099 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9161 -3.4994 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0660 -2.6554 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9605 1.3770 2.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -4.0232 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2353 -0.3995 -1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 -0.7509 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 -2.6453 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5530 -2.2080 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4313 -0.0973 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2896 -1.6345 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 -2.0449 -2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3387 -3.9015 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9505 2.0259 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1063 0.1115 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4512 2.0195 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 5.6527 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 5.7611 -0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3943 -0.8818 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3916 0.4355 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4142 1.6064 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8748 -1.8415 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 -3.1575 -1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 -4.3239 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4180 -3.6795 0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9574 0.5952 2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6717 2.1500 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9643 1.8291 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3976 -4.8482 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6075 -4.3750 0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4102 -3.3565 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 38 1 0 0 0 0 3 14 1 0 0 0 0 3 39 1 0 0 0 0 4 16 1 0 0 0 0 4 41 1 0 0 0 0 5 31 1 0 0 0 0 5 57 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 18 2 0 0 0 0 7 19 1 0 0 0 0 8 17 2 0 0 0 0 8 21 1 0 0 0 0 9 20 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 42 1 0 0 0 0 11 20 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 31 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 70397853 > 1 > 1 57 109 98 52 70 69 87 51 76 68 19 43 53 100 50 21 94 66 22 58 64 85 102 40 35 56 18 13 71 83 92 86 97 42 88 104 33 77 47 106 24 54 96 61 101 80 108 95 75 62 41 81 32 8 27 14 111 29 82 7 10 46 84 67 59 79 48 91 4 72 110 36 105 3 5 34 16 12 103 15 63 6 74 55 38 78 37 44 65 25 90 30 28 11 60 93 45 73 39 107 49 31 26 17 89 20 99 9 2 23 > 41 1 -0.56 10 -0.6 11 -0.9 12 0.28 13 0.54 14 0.28 15 0.28 16 0.28 17 0.11 18 0.04 19 0.23 2 -0.68 20 0.41 21 0.72 22 0.1 23 -0.14 24 -0.15 25 -0.14 26 0.14 27 -0.15 28 0.14 29 -0.15 3 -0.68 31 0.28 38 0.4 39 0.4 4 -0.68 40 0.15 41 0.4 42 0.4 43 0.4 44 0.4 45 0.15 48 0.15 5 -0.68 51 0.15 57 0.4 6 0.05 7 -0.57 8 -0.57 9 -0.62 > 8 > 19 1 1 acceptor 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 30 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 3 6 7 18 cation 4 8 9 10 21 cation 5 1 12 13 14 15 rings 5 6 7 17 18 19 rings 6 22 23 24 25 27 29 rings 6 8 9 17 19 20 21 rings > 31 > 4 > 0 > 0 > 0 > 0 > 1 > 9 > 04322F9D00000001 > 87.257 > 96.576 > 10006869 2 17977377232175063151 10439779 11 18125151890810193688 10616163 171 17763747989512101143 10675989 125 16605171185112838533 1100329 8 18410011065310592011 11135926 11 18192706971837375668 11513181 2 17770508839356723430 12107183 9 18340215103142404649 12422481 6 18130498725977928106 12553582 1 18411133645349951630 12633257 1 18411700989102447823 12788726 201 18190478077146920628 13122387 1 18410853235504310471 13140716 1 18411426115922870595 13402501 40 18341612581545659582 138480 1 14807972025963376132 14020679 6 18042144110733088507 14117953 113 18340487764455378965 14394314 77 18409449146370822649 14765038 42 18272101452231916602 15238133 3 18408892849659749430 15320467 1 18410009944282312966 15927050 60 17691969689151141332 16110190 28 18413109480587723144 17492 89 18121500425959370995 19319366 153 17822015289582018578 19930381 70 18409447029184385271 20600515 1 18272100374432729205 20764821 26 18409727404232451310 21033648 29 17489010648448299146 21796203 349 17973762239099478720 23559900 14 18267011950594139073 3633792 109 18341880884838686557 3680242 22 18336551508116800730 3882209 13 17405667817043978318 392239 28 18408598141804013826 463206 1 18263085564474580608 5081480 168 17410828795490319414 653340 110 18195804068522123136 6823239 73 17916046662065227556 7097593 13 18267869565579762325 9709674 26 18120657100319028195 > 578.73 10.79 5.8 1.07 2.01 2.97 0.23 -4.62 4.27 -0.22 -1.15 -0.26 -0.06 -0.96 > 1248.123 > 314.5 > 2 5 10 $$$$