54649370 -OEChem-04192400553D 83 87 0 1 0 0 0 0 0999 V2000 5.8629 1.0929 -0.2391 S 0 0 2 0 0 0 0 0 0 0 0 0 6.9997 0.3978 0.4497 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7443 4.2966 -0.6388 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5827 -4.2207 -0.6374 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7944 -4.9330 1.5628 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5588 0.3058 -0.3635 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4183 0.2726 -0.1691 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3729 -1.6901 1.1919 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -4.1716 0.1049 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4628 0.6061 -2.4062 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2331 0.7818 0.5727 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3222 -0.4012 0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3738 -1.2077 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9827 -1.5511 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6236 1.9577 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0478 0.8394 -2.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 -0.5073 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3617 -2.7821 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 3.2477 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0545 -2.7917 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -0.4617 -2.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6503 0.7589 -2.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8165 2.0311 -2.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2693 0.6076 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3111 -4.0567 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 0.9817 1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7289 1.3121 2.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6295 -5.4175 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4069 -3.1564 -0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6574 2.0602 1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1073 -5.1275 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8989 -2.9675 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0048 2.3904 3.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 2.7646 2.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8952 2.4487 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6786 1.4908 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3043 3.7822 0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8711 1.8659 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4967 4.1574 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2803 3.1993 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6888 0.8675 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4231 1.2942 -3.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2499 -0.3676 -3.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5351 1.0735 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0749 -1.6072 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5572 -1.6698 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5908 2.1424 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5126 1.7613 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -3.6837 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 3.4980 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4068 3.2378 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8628 -0.6764 -3.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4064 -1.3461 -1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8549 -0.3753 -1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 0.7032 -3.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0912 1.6852 -2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0309 -0.1118 -2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9568 1.9215 -3.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2847 2.9745 -2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8096 2.1286 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2395 0.4378 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6497 1.0306 3.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4789 -5.9042 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 -6.0876 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8852 -2.2020 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2546 -3.5554 -1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2223 5.1166 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6882 -6.0515 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2901 -4.7005 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0849 -2.5138 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 -2.3047 -1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 2.9327 4.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7502 3.5906 3.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4069 0.4379 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7124 4.5680 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8120 5.1967 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2067 3.5033 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8985 1.8213 -4.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8473 2.0147 -2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7343 0.5426 -3.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5810 -1.1417 -3.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0040 -0.8333 -2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7483 0.1399 -3.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 3 19 1 0 0 0 0 3 67 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 25 2 0 0 0 0 6 41 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 17 1 0 0 0 0 8 20 2 0 0 0 0 9 25 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 44 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 25 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 26 30 2 0 0 0 0 26 61 1 0 0 0 0 27 33 1 0 0 0 0 27 62 1 0 0 0 0 28 31 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 32 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 34 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 74 1 0 0 0 0 37 39 2 0 0 0 0 37 75 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 39 40 1 0 0 0 0 39 76 1 0 0 0 0 40 77 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 43 83 1 0 0 0 0 M END > 54649370 > 1.2 > 1 37 52 55 69 44 45 73 47 12 75 78 27 57 66 65 30 2 64 79 16 46 39 61 31 13 33 56 72 22 34 41 10 43 67 53 36 54 77 32 25 7 23 76 17 63 50 11 20 35 40 62 14 70 4 74 48 38 19 59 49 71 29 21 60 58 28 8 15 51 9 68 42 18 24 3 26 6 5 > 46 1 0.37 10 -0.66 11 0.41 12 -0.14 13 0.41 14 -0.14 16 0.19 17 0.31 18 -0.15 19 0.28 2 -0.5 20 0.4 25 0.54 26 -0.15 27 -0.15 28 0.3 29 0.3 3 -0.68 31 0.28 32 0.28 33 -0.15 34 -0.15 36 -0.15 37 -0.15 38 0.09 39 -0.15 4 -0.56 40 -0.15 41 0.54 42 0.3 43 0.3 49 0.15 5 -0.57 6 -0.57 61 0.15 62 0.15 67 0.4 7 -0.6 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.62 9 -0.66 > 11.8 > 12 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 4 16 21 22 23 hydrophobe 5 7 11 12 13 14 rings 6 24 26 27 30 33 34 rings 6 35 36 37 38 39 40 rings 6 4 9 28 29 31 32 rings 6 8 12 14 17 18 20 rings > 43 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0341E21A00000001 > 157.0876 > 60.98 > 10032420 55 18129924703599259169 10985338 1 17678168296269927779 11017883 126 17331120490994820361 11991303 11 18337128803635276834 12788726 201 18339928237818551498 1361 2 18336828567840575289 13636023 20 18197209248857418232 13782708 43 13757778270892610932 14092694 8 17754727235404345321 15406563 228 18261392303894524444 15484559 13 18126009265272184766 15775530 1 17483942049824793913 15950262 2 16299492887300339685 15968369 26 17624383756725857449 16067689 391 17775295945121632806 17138139 8 17987784242253041291 19319366 153 18269533014908537599 20505436 4 17125396466157527920 20642791 105 18340483482705443906 20764821 26 18125129832501706859 20775438 99 17914877958588775964 21033648 29 13912617013032767297 21772528 278 18339660966055133591 23536364 44 18201444739034612610 23576562 1 18117011064401898956 3103668 31 18267029529869245867 3493558 16 17756142650160332164 3552219 110 11671774975996850746 4066623 53 17981040035444316742 437795 70 17703780466519713415 6677587 24 17534316986847487365 > 839.5 15.43 7.18 2.81 6.93 9.36 1.1 -10.03 15.2 -6.81 -2.21 -0.5 -1.75 -2.03 > 1796.813 > 469.9 > 2 5 10 $$$$