70689919 -OEChem-04232408503D 52 54 0 0 0 0 0 0 0999 V2000 1.8860 0.8318 0.4308 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8417 1.1157 0.1524 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 -2.9826 -1.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8808 -3.0521 -0.8570 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6131 0.8225 0.8013 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4615 0.9506 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7052 0.1995 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 -1.1199 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7802 -0.9398 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7023 0.3806 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 -1.6951 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3893 2.3677 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 -1.5439 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8641 -1.8917 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1181 -1.1967 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0561 0.1271 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 3.3664 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8926 -1.8988 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3487 -1.8482 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2342 0.8058 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5597 4.3200 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2294 -1.9493 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4654 0.1596 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5222 -1.1648 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5739 4.4787 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 5.2867 -1.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1428 -1.6172 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9421 -2.3124 1.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 2.4810 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5895 2.5948 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6627 -0.8645 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0018 -2.4627 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 3.3025 -1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2903 -2.1723 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4137 -2.8788 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1874 1.8381 0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6418 0.6056 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1414 -3.3998 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4798 -1.6705 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3687 5.3961 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5765 4.5694 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6338 3.6560 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 5.1556 -2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6451 6.3172 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9579 5.1400 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6490 -1.5980 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6146 -0.6431 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9353 -2.3703 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2370 -2.5226 2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5580 -3.2052 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5879 -1.4897 2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3891 1.7260 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 37 1 0 0 0 0 3 11 1 0 0 0 0 3 38 1 0 0 0 0 4 14 2 0 0 0 0 5 23 1 0 0 0 0 5 52 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 12 17 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 33 1 0 0 0 0 18 22 2 0 0 0 0 18 34 1 0 0 0 0 19 24 2 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 20 36 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 70689919 > 0.8 > 3 9 15 26 18 16 20 29 24 27 25 19 11 6 4 22 12 1 8 13 28 23 21 2 5 7 17 10 14 > 36 1 -0.17 10 0.08 11 0.08 12 0.28 13 0.28 14 0.4 15 0.09 16 0.08 17 -0.29 18 -0.29 19 -0.15 2 -0.53 20 -0.15 21 -0.28 22 -0.28 23 0.08 24 -0.15 25 0.14 26 0.14 27 0.14 28 0.14 3 -0.53 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.45 39 0.15 4 -0.57 5 -0.53 52 0.45 6 -0.14 7 0.08 8 0.09 9 -0.14 > 4 > 10 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 3 21 25 26 hydrophobe 3 22 27 28 hydrophobe 6 1 7 8 14 15 16 rings 6 15 16 19 20 23 24 rings 6 6 7 8 9 10 11 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 57 > 0436A47F00000003 > 76.7528 > 50.803 > 10050765 1 18267020545351264498 10411042 1 18410293657437683543 10670039 82 18338531785352726092 10688039 33 18408604772842985449 1100329 8 18124312971833189602 11445158 3 18122063371717883863 12058002 1 17532679886747790250 12293681 4 18260554458373930331 12516196 113 18337391642633066563 12741549 16 17749661995904097669 12788726 201 18261383442896444818 13140716 1 17910673499048842843 13383665 225 18265075582000696620 13540713 4 18057886836583459942 13590594 115 18338236072258689777 138480 1 15818471646230591700 14028597 1 17749096773306198659 14713325 29 18337951173686817249 14955137 171 18265338498159820403 15042514 8 18410015412292392273 15131766 46 13613090388410468410 15196674 1 18343300341085428542 16087824 20 18338233749267510261 17492 89 18267020557999283386 1813 80 18270415982764089535 18785283 64 17903927999923810883 19301676 85 16758605838062173583 19427546 62 17619069434739705353 20739085 24 18196098961050779497 21049683 271 18191593162136714573 21267235 1 18342463643075989614 21641784 216 18335998522614068140 22182313 1 18129949966053562871 23558518 356 18189623739437557066 23845131 108 17762062034681860537 24771293 8 18058731458269333904 283562 15 18409162182204251179 350125 39 18343300392672541664 3886686 26 17398642642327889954 469060 322 18338532896841907385 5104073 3 18270959047309477442 > 546.88 12.17 5.6 1.07 4.08 9.96 0.09 -9.05 3.95 -6.65 -1.49 -0.92 0.03 1.66 > 1186.271 > 300.7 > 2 5 10 $$$$