10233356 -OEChem-05052413553D 79 83 0 0 0 0 0 0 0999 V2000 -2.6327 -2.7841 -0.4583 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 -1.8968 -1.4535 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.6831 -2.5932 -1.2585 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.9574 -1.8280 0.7523 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.7103 -0.4471 -0.9091 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9757 8.7859 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5312 -3.6384 -0.7740 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4873 -5.0195 1.8966 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0245 -3.4746 0.3114 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1901 0.8900 1.1204 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5474 3.6096 0.6525 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9239 -0.7873 1.1576 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2101 1.9459 1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0749 1.4180 1.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7780 3.1259 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5832 2.5814 0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 -0.2544 1.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9078 4.9148 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5761 -1.0829 1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2254 -2.1321 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1479 5.9944 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 5.1362 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1025 -2.7068 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5767 -1.6198 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 7.2953 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3858 6.4371 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6259 7.5166 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0072 -1.6211 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8030 -0.6883 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5935 -2.5553 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5918 -2.4151 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -1.4626 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1850 -0.6897 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9755 -2.5569 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9221 -1.8677 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7712 -1.6240 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9116 -3.7729 -1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 -3.2253 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9856 -0.8348 -0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 8.9407 -1.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 -4.1779 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2489 -1.6255 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2137 -0.4849 0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8123 -4.4793 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2208 -4.2455 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 2.3019 2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1608 1.5824 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8427 0.6345 1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 1.7499 2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7426 2.8217 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 3.9092 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4777 2.9930 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8737 2.2079 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1149 0.0565 2.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 -0.8824 2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7191 5.8436 1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6322 4.3181 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 -3.7806 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 -2.6046 0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 8.1325 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2641 6.5375 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3716 0.0507 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0459 -3.3116 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3511 -0.4026 -1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7970 0.0408 1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4150 -3.2919 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1457 -4.5321 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7136 0.0762 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9285 -1.1697 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0355 8.5860 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9919 8.4722 -2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2620 10.0137 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4720 -5.2386 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3006 -0.0917 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9943 0.2772 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 -1.3626 1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7143 -5.5242 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1343 -4.2592 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4016 -4.8860 2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 23 1 0 0 0 0 2 31 1 0 0 0 0 3 42 1 0 0 0 0 4 42 1 0 0 0 0 5 42 1 0 0 0 0 6 27 1 0 0 0 0 6 40 1 0 0 0 0 7 38 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 8 79 1 0 0 0 0 9 45 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 24 2 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 19 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 21 56 1 0 0 0 0 22 26 2 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 24 28 1 0 0 0 0 25 27 2 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 33 1 0 0 0 0 29 62 1 0 0 0 0 30 34 2 0 0 0 0 30 63 1 0 0 0 0 31 32 2 0 0 0 0 31 37 1 0 0 0 0 32 35 1 0 0 0 0 32 64 1 0 0 0 0 33 36 2 0 0 0 0 33 65 1 0 0 0 0 34 36 1 0 0 0 0 34 66 1 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 42 1 0 0 0 0 37 41 2 0 0 0 0 37 67 1 0 0 0 0 38 41 1 0 0 0 0 39 43 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 44 45 1 0 0 0 0 44 77 1 0 0 0 0 44 78 1 0 0 0 0 M END > 10233356 > 1.4 > 2 8 7 19 9 11 12 13 4 23 15 5 24 1 25 3 16 17 22 18 6 10 14 20 21 > 56 1 -0.08 10 -0.81 11 -0.84 12 -0.57 13 0.27 14 0.27 15 0.37 16 0.37 17 0.45 18 0.1 19 0.05 2 -0.33 20 -0.14 21 -0.15 22 -0.15 23 0.41 24 0.33 25 -0.15 26 -0.15 27 0.08 28 0.05 29 -0.15 3 -0.34 30 -0.15 31 0.1 32 -0.15 33 -0.15 34 -0.15 35 -0.14 36 -0.14 37 -0.15 38 0.08 39 0.14 4 -0.34 40 0.28 41 -0.15 42 1.16 44 0.34 45 0.66 5 -0.34 56 0.15 57 0.15 6 -0.36 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.36 73 0.15 79 0.5 8 -0.65 9 -0.57 > 14.2 > 14 1 10 cation 1 11 cation 1 12 acceptor 1 43 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 45 anion 5 1 12 19 20 24 rings 6 10 11 13 14 15 16 rings 6 18 21 22 25 26 27 rings 6 28 29 30 33 34 36 rings 6 31 32 35 37 38 41 rings > 45 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 009C260C00000002 > 127.3608 > 71.113 > 10290309 65 17547866603770366731 11297750 10 18200861878414304056 12660671 118 18189316031106909049 12741549 16 18261107435782685558 13617811 41 18411982464348450322 14068700 675 17988650670585831523 14937079 2 18342463672766045499 15198563 99 18196662782729542471 15264996 151 18408888403977720290 15400415 2 17476367574667662737 15439362 3 18122627416855893893 15979999 66 18341613685937264829 15980000 95 18411421665714311745 16664035 1 18409730672755486166 16664035 7 18340202982860499226 17899979 129 18051418667333430961 21057603 285 17828236248851055008 21133410 58 18338794632044170442 23576562 1 18341057316475316161 23729398 52 18337678628163100809 24771750 20 17981615071899984879 44802255 64 17185042103205652969 5265222 85 17188695780629537273 563151 97 17477484669985630591 > 873.54 24.47 14.55 1.45 40.33 49.78 -0.15 -48.13 1.28 -29.5 4.27 -0.82 -0.21 -3.45 > 1850.469 > 495.4 > 2 5 10 $$$$