2954096 -OEChem-04242403073D 43 45 0 0 0 0 0 0 0999 V2000 -1.1440 2.2861 -0.8707 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 1.5545 -1.0252 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9724 0.1160 0.4437 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -2.8421 -0.9387 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9433 -1.6991 0.3954 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4317 -0.3692 -0.1323 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7285 0.5514 -0.2220 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9868 1.3306 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0579 0.2318 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8074 1.7573 2.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8655 2.5606 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6787 0.4376 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8313 -0.5940 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5687 -1.0021 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3210 -1.8246 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7001 -2.0304 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 0.6590 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 -0.1624 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9103 -0.4414 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 0.5446 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0294 -1.1437 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6439 -1.2807 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0124 1.2049 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 -0.6024 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6574 0.7575 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0207 0.9717 0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9059 0.8961 2.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5704 2.4910 2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8273 2.2120 2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8852 3.0414 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6259 3.3067 -0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0099 2.2782 -1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3053 1.3784 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6403 -1.1795 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1045 -2.9893 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8893 -1.2238 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 1.1923 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5987 -1.7882 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 -2.0463 1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4389 2.0844 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9215 -1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 1.4066 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6068 -2.4884 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 43 1 0 0 0 0 5 24 2 0 0 0 0 6 13 1 0 0 0 0 6 25 1 0 0 0 0 6 36 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 2954096 > 0.8 > 1 34 29 19 28 33 39 26 23 36 21 15 24 35 17 41 27 20 31 40 16 37 22 9 25 32 38 11 30 18 3 10 7 6 12 8 5 13 4 14 2 > 32 1 -0.38 12 -0.15 13 0.12 14 -0.15 15 0.08 16 -0.15 17 0.08 18 0.08 19 0.09 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.56 24 0.54 25 0.5 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.53 42 0.37 43 0.45 5 -0.57 6 -0.55 7 -0.49 8 0.14 9 -0.14 > 6.6 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 3 8 10 11 hydrophobe 5 2 3 17 18 23 rings 6 17 18 19 20 21 22 rings 6 9 12 13 14 15 16 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 002D137000000001 > 84.802 > 56.02 > 10 15 18335427842399560369 10299344 5 18408041823053146490 10411042 1 17910670197205988319 10595046 47 18334009518958781370 10763959 59 14908178638111775386 10906281 52 18261688024960899946 11315181 36 18410855499500292247 11524674 6 16845290565948518223 11646440 116 15068342306871208196 12107183 9 17685483252924226250 12236239 1 18335137600729966378 12616971 3 17822014224281637020 13167372 99 18334011662374250392 13533116 47 17095795535085185178 14251764 18 18410576189287351577 14341114 328 18408318887014275402 14790565 3 18408325514021920453 14840074 17 18187083957565979631 14856354 85 18411984702073734975 15021287 119 17675929802681351277 15183329 4 18410852170436479125 15461852 350 17775278383896566797 1577012 14 18408039615740597658 16110190 28 18334860502588642125 17093844 174 18272366490706252409 19377110 9 18040707048734670608 19489759 90 17346880048884620795 20511986 3 18334283267141438697 20567600 75 16200440151874433869 21033648 29 15984811619421170851 21267235 1 18338800138924960295 21315763 178 18187362125428408578 21623969 137 16732989708146179075 21792961 116 15841563942763716952 220451 1 18334294271190568242 23081809 10 18334851727633047626 23522609 53 18263667150218077940 23559900 14 17775280582149721449 24771293 8 18263076786290194740 34797466 226 17202771526075905156 350125 39 18335419067312441116 397830 11 14635448167682261492 4073 2 17967256429024924154 4325135 7 18333729135336033990 4340502 62 15791731902085666496 445580 37 17988652890683022624 5104073 3 18335978748346799266 5758199 1 18186802513413532760 6327066 14 18264764352039496869 6328613 192 18412545418359591769 7226269 152 17988926635446574993 > 484.9 19.65 2.41 1.1 12.81 0.12 -0.37 -6.07 -2.55 -3.28 0.48 -0.51 -0.19 -2.52 > 1037.039 > 272.9 > 2 5 10 $$$$