70502423 -OEChem-04162417353D 67 68 0 1 0 0 0 0 0999 V2000 5.1447 -0.2526 -0.4129 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8045 0.6360 1.6067 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8944 -0.2507 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 0.6732 -0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9409 -1.1416 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 1.2341 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4771 -0.8151 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1279 1.5661 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3485 -0.5652 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2818 1.0051 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2981 -0.0460 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7502 -0.3905 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8026 0.8410 0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0978 1.4753 -1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7093 0.1563 1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1396 1.1467 0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4347 1.7810 -1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9555 1.6166 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3841 1.9466 0.1142 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1566 -0.1549 0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5598 3.0751 1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2052 0.7234 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8511 -1.4597 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9107 -2.4106 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 -2.7460 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 -3.6672 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4857 -3.9763 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7266 -0.4721 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3698 0.8737 -2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 -1.0153 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1255 -2.1972 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2197 1.8683 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8152 1.5010 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 -1.0977 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 -1.4352 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9423 2.6221 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 1.4493 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6122 -0.1451 -1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4794 -1.6520 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2087 1.0410 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0356 -0.4821 1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8644 -1.4789 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0094 0.0278 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1861 0.4747 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 1.6086 -2.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4712 -0.2768 2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5881 1.2423 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5293 1.0066 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0571 2.1460 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 2.3069 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8248 0.2440 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3206 -1.2352 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4361 0.2942 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1910 2.7843 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6177 3.3392 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0168 3.9745 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1763 -1.8958 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7553 -1.2651 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4511 -3.3301 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5809 -1.9541 1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 -1.8287 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 -3.2273 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2318 -4.6048 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 -3.1963 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9395 -3.0599 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7527 -4.4765 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 -4.6349 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 22 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 28 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 15 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 16 1 0 0 0 0 13 44 1 0 0 0 0 14 17 2 0 0 0 0 14 45 1 0 0 0 0 15 20 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 M END > 70502423 > 1.2 > 1 28 55 54 62 21 68 8 75 73 36 24 41 77 33 52 45 63 66 35 70 61 30 17 19 10 59 74 39 67 49 58 48 64 57 65 37 69 22 16 43 40 60 56 51 12 23 71 18 13 26 7 76 42 11 46 32 72 9 29 4 34 53 27 2 6 25 14 44 47 38 20 15 5 31 3 50 > 16 1 -0.43 10 -0.14 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.2 2 -0.57 22 0.66 23 0.28 4 0.14 44 0.15 45 0.15 48 0.15 49 0.15 > 13.2 > 7 1 2 acceptor 1 20 hydrophobe 1 21 hydrophobe 1 27 hydrophobe 4 9 11 12 15 hydrophobe 6 10 13 14 16 17 18 rings 6 3 4 5 6 7 8 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0433C81700000001 > 37.5281 > 35.523 > 10316853 100 18261114071602297570 12236239 1 18114176488654153949 12522641 24 18201718461779620161 12596602 18 17274815900420871514 12717326 120 16082519815630793947 12778500 126 17989487420182220696 13165054 189 17823991227661005017 13533116 47 18413106169373835080 13583140 156 17916279733188604428 13617811 41 17968106321374304861 14028597 1 17703797985548837091 14114211 68 18188508908395419990 14170010 4 18335421261797622911 14251764 18 17989205971708543181 14617045 38 18409450284922355910 15301273 46 17966968310487660373 15392192 104 18042979842511781543 15721738 202 18411981321549410019 1813 80 17385722466047197124 19301679 30 18187080607660696309 20554085 129 15051733071521965999 20812841 46 18413393116581804355 21150785 3 7853575695708609045 21267235 1 17240480321296938373 21344244 181 17748829600734503762 21781051 124 15430332338609818801 21792934 111 18335703815755468133 21792938 131 17416988157340936806 23576562 1 10375574994709596761 338550 245 18263360459693763262 34797466 226 16660648487448072028 3633792 109 18336814300813494293 4073 2 18194962065679239490 4093350 32 18410009923429625155 4325135 7 10881399841987649345 4340502 62 18200581597559846152 46194498 28 17458062673069647476 463206 1 18341042029806131678 5104073 3 18341620253232722889 57828716 16 17845942827935088601 59755656 215 18040426677247829063 > 543.91 21.97 3.52 1.24 57.74 3.46 -0.05 2.15 9.95 -7.68 0.23 -0.15 -0.45 0.29 > 1086.661 > 319.8 > 2 5 10 $$$$