70041148 -OEChem-04242420513D 64 67 0 1 0 0 0 0 0999 V2000 6.5440 5.1868 0.1753 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0632 2.9640 -1.1488 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2776 -4.8521 -0.2871 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4668 -5.2848 -0.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5431 0.9840 0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8040 0.1873 -0.0512 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 0.9613 -0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5842 1.3554 -1.7560 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2423 -0.5916 -0.0913 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9912 0.8121 -0.0129 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9872 0.0498 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8991 0.7759 -1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4803 0.2589 1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 1.0083 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7229 0.9044 1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -0.0940 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5258 1.8337 -1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2134 0.5809 1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5580 2.2609 2.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9914 -1.4182 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3808 -1.6228 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 -2.5040 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7059 0.6442 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8441 -2.9348 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 -3.8045 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 -4.0198 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6345 1.7432 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8850 1.5731 0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2838 2.9782 -0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7845 2.6379 0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 4.0431 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 -4.5419 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4336 3.8730 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 -5.9479 0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1904 -0.1909 -0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1887 -0.9913 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3943 0.2100 2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2718 1.4577 -1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0844 -0.2455 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0919 -0.5078 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 1.2357 1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1781 2.0675 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 0.7522 -2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3559 0.1273 2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3624 -0.3676 0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6803 0.4830 2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7562 1.3680 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0440 2.2470 3.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5036 2.5051 2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0120 3.0716 1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9524 0.4162 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0310 1.9376 -2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9627 -2.2916 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9168 -3.1223 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1846 0.6264 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 3.1402 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7546 2.4919 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8975 4.9993 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2119 -5.4927 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 -3.9692 -1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9643 -4.0504 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0985 -6.9457 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7766 -6.0523 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4481 -5.4005 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 17 2 0 0 0 0 3 25 1 0 0 0 0 3 32 1 0 0 0 0 4 26 1 0 0 0 0 4 34 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 16 2 0 0 0 0 7 23 1 0 0 0 0 8 17 1 0 0 0 0 8 51 1 0 0 0 0 8 52 1 0 0 0 0 9 21 1 0 0 0 0 9 23 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 33 2 0 0 0 0 30 57 1 0 0 0 0 31 33 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 M END > 70041148 > 1 > 1 19 16 52 45 36 50 49 59 64 58 67 37 12 86 33 68 85 90 18 39 13 34 70 79 76 9 42 25 53 75 60 40 14 84 28 5 57 27 61 20 77 30 51 55 4 43 31 17 81 10 26 48 6 62 88 82 47 11 80 89 29 7 23 24 38 54 41 83 2 32 66 73 72 56 44 87 15 3 21 8 35 78 22 71 63 74 65 46 69 > 37 1 -0.18 10 0.33 11 0.27 12 0.27 13 0.37 14 0.37 16 0.41 17 0.57 2 -0.57 21 0.31 22 -0.15 23 0.62 24 -0.15 25 0.08 26 0.08 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.28 33 0.18 34 0.28 4 -0.36 5 -0.81 51 0.37 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.84 7 -0.62 8 -0.8 9 -0.62 > 8.2 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 8 donor 3 15 18 19 hydrophobe 3 6 7 16 cation 3 7 9 23 cation 6 20 21 22 24 25 26 rings 6 27 28 29 30 31 33 rings 6 5 6 11 12 13 14 rings 6 7 9 16 20 21 23 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 042CBE3C00000001 > 133.0982 > 61.076 > 10050765 1 18267303326156022398 10411042 1 17690274916056508150 11062273 19 17977668602761809510 11135609 127 18267007393998199173 11297750 10 17753331963363358333 11377469 6 17484520036263506315 11411753 3 17895760574624666365 11763715 3 17332550981012500854 12107183 9 18336250346107010960 12202916 173 17608097778201214339 12677640 9 17763745790283786421 12788726 201 17399245634471615084 13140716 1 18411136961713998554 13248334 5 18339365146072842290 13782708 43 17389115447288120795 13955234 65 18337677403839107954 14190465 44 17910939555715693928 14294032 229 18048042058202124716 14400156 413 18339073775708467633 14790565 3 18338515373433251044 14849402 71 18268156361841611146 14937079 2 18411700942801832064 15131766 46 18201723951445157201 15324884 4 18044124369038107650 15400415 2 18338796831130294232 15420108 30 18190730020398268548 15439362 3 18342182193995508092 15927050 60 18342178903233349662 16114785 44 18052541268167183818 16126227 98 18196094575837072160 17913733 40 18411145752931616745 18393751 57 18336266859243790513 19315958 150 18409740552429987545 19319366 153 18271802427908278653 19427546 62 18410012151889533303 1979834 28 18187093853287239557 20505436 4 17917435362441832501 21033648 29 18197209463806542352 21049683 271 18118419349749635190 21120745 212 16894565446378525260 21133410 32 14690313888725427956 22311459 1 18339362951544903606 23559900 14 18119808011212369659 23845131 108 18336827597209666850 23929065 36 17551779748737788688 24771293 8 17913198772779779970 249999 5 18411137987572625570 283562 15 17979630457290617510 3178227 256 18338522941635254994 32027 91 18046062654115555331 3627633 1 17185595162128823534 4058900 60 18341902899991836928 4403749 210 18120371214205345417 504843 32 18119807160708553270 5219985 13 18337956821811450292 5309563 4 17690276010851143087 563151 97 18266446775583752535 6057620 51 18201153352243982657 6058803 2 18058724703024223045 6695519 79 18196117605487877547 6697151 62 17758093931391890735 7399639 24 18260547805796642669 77188 2 17834110849848372078 9896288 288 17901951069649013106 > 659.06 15.58 8.28 1.21 11.34 12.57 0.14 -26.55 2.38 -11.64 0.03 2.19 -0.73 0.05 > 1410.806 > 367.7 > 2 5 10 $$$$