3241950 -OEChem-05042417293D 57 59 0 1 0 0 0 0 0999 V2000 2.6140 -1.4947 1.1478 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 -2.9407 1.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 -0.7239 2.2357 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2982 -1.1558 -0.6936 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 4.5883 -0.4575 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 -0.8687 0.6973 N 0 0 1 0 0 0 0 0 0 0 0 0 5.3267 -0.5629 -1.4202 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5723 -1.3000 -2.2532 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 -1.0472 1.3286 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 -1.2132 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 -1.4152 1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8319 -0.4853 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0402 0.5546 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 -1.7002 -1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3488 -1.1944 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5189 0.2748 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1336 0.9624 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 1.4582 1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5028 -2.5499 -2.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8113 -0.8292 0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 2.3269 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 2.8228 1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 3.2571 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4255 -0.5180 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1104 -0.7346 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7460 -0.4176 -2.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8274 -0.7073 1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4416 -0.3960 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1425 -0.4907 1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 1.0160 -2.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8742 5.4848 0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 -2.4991 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2317 -0.9700 2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1705 -0.1408 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7829 -0.3754 1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4479 0.7245 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8867 1.0893 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 0.2485 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8638 1.1351 2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5077 -2.2001 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 -2.5622 -3.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 -3.5816 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3680 -1.1099 2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1863 2.6590 -2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 3.4905 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3687 -0.8177 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7535 -0.8091 -2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0686 -1.0570 -2.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6091 -0.7790 2.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4699 -0.2255 -0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9337 -0.3953 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3563 1.6719 -2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8987 1.0490 -3.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 1.4222 -2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 5.4075 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8767 6.5012 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0768 5.3540 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 4 15 2 0 0 0 0 5 23 1 0 0 0 0 5 31 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 34 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 43 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 25 1 0 0 0 0 20 27 2 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 46 1 0 0 0 0 26 30 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 3241950 > 1 > 2 11 50 32 29 19 66 8 45 31 67 34 21 69 26 68 57 59 33 74 43 25 65 56 80 53 52 63 72 37 62 77 23 61 1 49 4 55 22 42 41 24 51 71 12 44 9 47 27 39 46 5 48 54 73 35 13 28 16 15 40 60 64 10 82 75 81 3 36 17 79 58 14 84 78 20 85 30 38 18 76 7 6 83 70 > 40 1 1.5 10 -0.06 11 0.42 12 -0.33 13 0.2 14 0.11 15 0.57 16 0.18 17 -0.15 18 -0.15 19 0.18 2 -0.65 20 0.12 21 -0.15 22 -0.15 23 0.08 24 -0.14 25 -0.15 26 0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.65 31 0.28 34 0.27 38 0.15 39 0.15 4 -0.57 43 0.37 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 6 -0.69 7 0.3 8 -0.71 9 -0.55 > 9 > 11 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 1 9 donor 5 7 8 10 12 14 rings 6 13 17 18 21 22 23 rings 6 20 24 25 27 28 29 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 003177DE00000002 > 92.331 > 55.841 > 12166972 35 18060142059311571817 12616971 3 17917714643518254171 12788726 201 18261963929686423898 13590594 115 18412271610031490489 13782708 43 17824000015813491931 14347329 18 16660913397421490317 15081414 286 18339365265820269360 15183329 4 17967257477291784245 15198563 99 18267320733142165316 15664445 248 18411149039092858992 17349148 13 17203891877328385847 1813 80 18343027657384293114 21223535 225 18338507531662225749 21285901 2 18129957658809455782 21641784 216 17969237654488655604 21781051 124 11455896884263429572 22121540 332 17968921094014112820 23559900 14 18336545023248596187 24771293 8 18201996672966567592 24771750 20 17830194736779409364 340366 18 18200597007217104855 3918712 181 14853823105080036535 394071 54 18343022232951485456 4340502 62 8070025545576972427 46194498 28 18338237188686449303 5081480 168 18408326601181805621 57724786 102 18339369677379306553 6086070 43 18262218015746871803 6823239 73 17023183877107085341 9971528 1 18060421317552622019 > 598.41 13.95 4.16 2.32 17.99 8.36 0.92 -6.47 3.88 -4.37 -0.04 1.39 -0.7 1.6 > 1263.715 > 338.1 > 2 5 10 $$$$