6714002 -OEChem-05092417033D 71 74 0 1 0 0 0 0 0999 V2000 -1.7394 -1.3013 0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 2.6185 -0.6587 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5425 -0.2561 -2.2679 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5698 1.2754 -0.2185 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8303 -2.6329 1.6228 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0286 -0.2805 2.6895 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5619 -2.4689 -0.5569 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2912 2.9934 1.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2693 0.1683 -1.0783 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7999 -0.9418 -1.1840 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2343 -0.4047 -1.2986 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5582 0.4451 -0.0194 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5481 -0.7132 -1.0473 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0282 0.9769 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2608 -1.8486 -2.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 1.5320 0.2483 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0571 0.9456 0.0006 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2684 -1.8247 -2.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2315 -1.5659 -1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 1.1004 -2.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6793 -1.0918 -1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9515 -0.2813 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8243 0.0279 -1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3906 1.9779 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 1.6267 1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8996 -0.6708 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1699 1.1346 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3024 1.2430 2.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1495 0.0705 1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 -2.1667 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 2.2530 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8828 -3.5595 1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5220 2.2736 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 -3.9783 3.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0726 3.3241 1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 -1.5420 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3213 0.2260 -2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4633 -0.2540 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6671 1.8167 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 0.3467 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5223 -1.4689 -3.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 -2.8672 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 1.9464 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -1.6386 -3.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5701 -2.8274 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 -2.2989 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 -2.0917 -2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 1.9652 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6701 1.4934 -2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 0.5931 -3.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3390 -1.9661 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8882 -0.4904 -2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4759 2.1129 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 2.9696 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0148 1.6809 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 2.5146 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 3.2855 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5079 -1.5517 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 0.9037 0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7408 2.0689 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4741 1.7855 3.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7818 -4.4385 1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8509 -3.0808 1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8790 1.2849 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8721 2.4819 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8182 -4.4423 3.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8698 -3.1070 4.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5804 -4.6883 3.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1668 3.3136 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7364 4.3265 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7404 3.1393 2.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 30 1 0 0 0 0 2 16 1 0 0 0 0 2 57 1 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 31 1 0 0 0 0 5 30 1 0 0 0 0 5 32 1 0 0 0 0 6 29 2 0 0 0 0 7 30 2 0 0 0 0 8 31 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 13 18 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 28 2 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 35 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 M END > 6714002 > 1 > 1 10 7 6 3 4 5 8 9 2 > 27 1 -0.43 13 0.34 16 0.28 17 0.28 2 -0.68 21 0.14 22 -0.28 23 0.45 25 -0.29 26 -0.14 27 0.34 28 -0.14 29 0.54 3 -0.57 30 0.87 31 0.66 32 0.28 33 0.06 4 -0.43 5 -0.43 56 0.15 57 0.4 58 0.15 6 -0.57 61 0.15 7 -0.57 8 -0.57 > 10.4 > 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 35 hydrophobe 1 6 acceptor 1 8 acceptor 5 9 10 13 15 18 rings 6 11 12 17 19 21 22 rings 6 17 22 25 26 28 29 rings 6 9 10 11 12 14 16 rings > 35 > 7 > 0 > 0 > 0 > 0 > 1 > 6 > 0066729200000001 > 104.65 > 50.847 > 10074138 170 18259992582921858051 10319926 262 18335991921011787683 10673678 19 17059496214981828029 11443803 9 18059277783480648669 11796584 16 17386266745967699098 12403259 118 18343014540812556308 12422481 6 18411136901157130316 12633257 1 18113893862430723876 13540713 5 17460622417796209991 13692114 37 18337404781771481251 13726171 33 18043553774776246468 13782708 43 15502371206031536816 14020679 6 18334300846679880321 14556957 393 12679457612575623267 14747282 305 17313658236079309267 14950920 106 18115019822556474136 15799311 1 17385439917191544474 15840311 113 17345755166637867637 19301679 30 18046361974644776235 19438510 23 18059573534422060947 20511986 3 16415181383166077198 20715895 44 17632009767628095200 21033648 29 18131632292106040462 21792965 215 17416401185952374931 22122407 14 17417819400283057697 23559900 14 18339648845974397366 244849 19 17985014555874278655 2838139 119 17417243218037193637 3383291 50 18341887528905465799 4073 2 18411420622575400562 460360 51 17989215858338259964 484985 159 17604142727322235019 5104073 3 18188484791689328576 563151 248 17749122088550238483 57527293 21 17894633677625684308 6009941 240 18411978053274411392 9981440 41 18131068230157223911 > 673.33 15.71 3.81 2.71 1.05 1.4 -1.09 -8.24 -11.75 -8.28 -2.76 0.19 1.85 1.44 > 1433.659 > 369 > 2 5 10 $$$$