60187466 -OEChem-04262415243D 66 70 0 1 0 0 0 0 0999 V2000 3.3213 0.7515 1.8404 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 0.2782 -2.9054 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5266 -3.1527 1.8569 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3886 4.8905 0.7844 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2902 -2.2521 0.1439 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9033 -1.2013 -0.9062 N 0 0 1 0 0 0 0 0 0 0 0 0 0.4945 2.2626 -0.6024 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6287 -1.2443 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9454 -1.7913 -1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0227 -1.9137 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6201 -1.8415 -1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 0.3094 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6645 0.9183 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 0.2563 -1.1901 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4778 1.2966 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8020 2.5221 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2926 -1.5043 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4144 -2.8191 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 0.4895 -2.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8275 1.3023 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 3.2848 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5416 -3.0058 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 3.7443 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7641 -1.2819 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4517 2.5183 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7552 3.7198 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7426 -3.6396 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2028 -0.1480 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6892 -2.2124 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9368 -3.7959 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 0.0555 1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0530 -2.0090 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4919 -0.8750 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6222 6.0875 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 -1.0553 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -2.6181 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4506 -2.8014 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 -1.2538 1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 -2.9230 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 -1.7530 -2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 0.7168 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 -0.9407 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -2.5623 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 1.5199 -2.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 -0.1666 -3.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3935 0.3801 0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 3.7773 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4832 2.8554 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2199 4.0006 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1968 -3.6409 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8163 -2.0273 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 4.6492 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4936 2.5156 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7578 0.4393 -3.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4708 -4.6265 0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0512 -3.0317 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -3.0998 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6844 -4.4311 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7753 -4.2566 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2663 -2.8234 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9078 0.9386 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7733 -2.7334 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5538 -0.7164 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2806 6.9193 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2989 6.2624 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 6.1008 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 19 1 0 0 0 0 2 54 1 0 0 0 0 3 18 2 0 0 0 0 4 26 1 0 0 0 0 4 34 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 21 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 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 25 2 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 27 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 26 2 0 0 0 0 23 52 1 0 0 0 0 24 28 1 0 0 0 0 24 29 2 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 27 30 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > 60187466 > 1 > 1 19 30 28 41 23 9 37 24 6 22 39 29 32 13 34 40 21 16 14 38 36 25 33 27 3 8 26 11 7 35 10 15 17 20 2 18 12 31 4 5 > 39 1 -0.19 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 16 -0.15 17 0.41 18 0.57 19 0.28 2 -0.68 20 -0.15 21 0.26 22 0.06 23 -0.15 24 -0.14 25 -0.15 26 0.08 28 0.19 29 -0.15 3 -0.57 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.36 46 0.15 5 -0.51 52 0.15 53 0.15 54 0.4 57 0.15 6 -0.81 61 0.15 62 0.15 63 0.15 7 0.05 8 0.16 9 0.22 > 8.2 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 6 cation 1 7 cation 4 5 8 9 10 rings 5 7 12 13 15 16 rings 6 15 16 20 23 25 26 rings 6 24 28 29 31 32 33 rings 6 6 8 11 12 13 14 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396634A00000001 > 91.5809 > 61.075 > 10006869 2 18125721433337947485 10074138 170 18192411005487287170 10411042 1 18339077207080719259 1100329 8 18408041793441971617 11456790 92 18188499090400770835 11578080 2 17203059494895552290 12166972 35 17749943474606452734 12293681 160 17181413658572234780 12422481 6 18272942639115624427 12788726 201 18263098741144510151 13140716 1 18411138082246652129 13540713 5 18041861548897023444 13692114 37 18198909107140341773 14068700 675 18261948652024243050 14178342 30 18411139104216467894 14400156 260 18193863598530623145 14705955 166 18341884195556612290 15324884 4 17560252301636043820 15338160 23 18411974759482972328 15775530 1 17842017510292949327 15927050 60 17977384932503383515 16992752 21 18337680814565497502 17980427 26 17188960762783606263 18365409 1 18265889165087232293 18681886 176 17467954815891874236 19301679 30 18411138026048911894 19319366 153 17468210280388027286 20642791 13 18335419037205595474 21033648 29 17831280719925158900 21304303 172 18410012134873662179 2132832 1 18114464551688307422 21344244 78 18265886050460404562 21421861 104 18192160510019965698 22223350 30 17984159070896723142 22889206 1 17334204028162561721 23559900 14 16951965278844674423 23845131 108 17907010673787463441 25147074 1 17968111819285721846 376196 1 17553756262226893853 3882209 13 18339913927013049929 3886686 26 18051131393739453210 394222 165 17318777553765605124 4058900 60 17622166759111020216 469060 322 17095791141307338222 563151 97 17761195628230648061 6004065 56 18121491625418907411 79837 15 18194688064478750825 9658208 31 17981620268440842550 9896288 288 18339354167883434402 > 659.88 12.42 6.73 1.68 5.3 8.42 -0.84 -13.8 4.56 -14.01 1.75 1.86 -0.11 -1.22 > 1433.337 > 365.8 > 2 5 10 $$$$