60184166 -OEChem-05072422103D 68 72 0 1 0 0 0 0 0999 V2000 -6.7892 0.8334 0.5256 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8664 4.5896 -1.6567 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4929 4.1001 0.8842 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9573 -4.2797 1.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8787 -0.8352 0.7941 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6233 2.2715 -0.2925 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4595 -2.5846 -0.0927 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0734 2.0944 -0.0917 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1694 -0.1547 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 0.9486 -0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 0.4648 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3215 -0.6811 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 -1.3255 -1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7446 1.8337 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7116 2.8958 -0.4304 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5952 -1.5239 0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1211 -2.1180 -1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8313 -0.1241 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7604 0.9204 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 3.6240 -1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6343 3.0025 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6621 -3.9142 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3014 -1.4374 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1237 0.7152 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 -4.9481 -0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6617 -1.6580 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 2.4336 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5591 -0.5960 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7519 -6.3409 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3617 1.6177 1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8938 2.7086 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6658 -7.4239 -1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6465 1.0768 1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1787 2.1676 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5550 1.3518 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7476 0.2951 0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8475 0.6230 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 1.1172 -2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 0.1498 1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4613 -1.3091 1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9878 -2.0312 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4092 -0.9508 -2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8378 3.6203 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8176 -1.9430 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4596 -0.9230 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9534 -1.5001 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0222 -2.9436 -2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 3.0158 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0886 4.1549 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 2.9420 -2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 -2.2858 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7686 1.5847 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2193 -4.7369 -1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4842 -4.8909 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0118 -2.6737 0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 5.0441 -2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 -6.5678 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7461 -6.3916 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6634 1.3998 2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6104 3.3425 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4092 -7.2582 -2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 -8.4079 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 -7.4383 -1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9397 0.4416 2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8862 2.3813 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7575 -0.0785 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4951 0.9797 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7808 0.8005 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 20 1 0 0 0 0 2 56 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 28 1 0 0 0 0 5 36 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 51 1 0 0 0 0 24 28 2 0 0 0 0 24 52 1 0 0 0 0 25 29 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 33 1 0 0 0 0 30 59 1 0 0 0 0 31 34 2 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 35 2 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > 60184166 > 1 > 1 9 39 32 46 5 35 37 48 25 10 19 34 2 22 44 26 36 21 4 20 24 16 13 33 42 17 38 8 52 30 3 23 31 15 29 54 51 11 28 43 53 40 50 18 47 12 45 49 14 41 27 7 6 > 40 1 -0.19 10 0.3 11 -0.18 14 -0.33 15 0.48 16 0.3 17 0.3 19 -0.15 2 -0.68 20 0.28 21 0.54 22 0.57 23 -0.15 24 -0.15 25 0.06 26 -0.15 27 0.09 28 0.08 3 -0.57 30 -0.15 31 -0.15 33 -0.15 34 -0.15 35 0.19 36 0.28 4 -0.57 48 0.27 5 -0.36 51 0.15 52 0.15 55 0.15 56 0.4 59 0.15 6 -0.66 60 0.15 64 0.15 65 0.15 7 -0.66 8 0.03 9 0.18 > 8.6 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 5 8 11 14 18 19 rings 6 18 19 23 24 26 28 rings 6 27 30 31 33 34 35 rings 6 6 9 10 11 14 15 rings 6 7 9 12 13 16 17 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396566600000001 > 96.7646 > 66.148 > 10074138 170 18268408244351422810 10290309 65 18048307844174771962 10940486 97 18335706095823556516 1100329 8 18409169951964061417 11014199 57 18195244657938803770 11115154 58 17340648137216717319 11578080 2 17559376149830254792 12202916 173 18041562434727232169 12440605 4 17975712893186879416 13140716 1 18339360893875923128 14400156 413 17327162760515406287 14866123 147 18410005542019800154 15200665 1 18410853278358940970 15219462 58 17029686526032747624 15475509 84 18048887582738771507 15849732 13 18261673688444702468 15968369 26 17974024859681371527 16728300 4 17533203172741147771 18393751 57 18268994193622059856 18681886 176 18333726905847970889 20028762 73 18342738464926501135 20771845 38 18051964827927084794 20775438 99 17047909858139198215 21033648 29 18269538473443427352 21133410 171 17329087863478950826 22223350 30 18056760051617812945 22956985 138 17544762231305504583 25019877 29 17988921120434098460 3178227 256 18262249837238819617 3383291 50 18340202999417843810 4017518 198 18340488846735182350 4403749 210 18336254635846175608 4616759 239 18129360727602050242 5912855 24 18265617770187456452 6669772 16 18198624337074935102 > 695.17 12.17 8.37 1.32 13.4 18.36 0.17 -5.38 -5.06 -8.95 3.32 -0.54 -0.13 -1.47 > 1509.378 > 382.4 > 2 5 10 $$$$