67194428 -OEChem-05092408473D 72 75 0 1 0 0 0 0 0999 V2000 -2.6708 -4.4856 -0.5441 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7006 2.3563 -1.2414 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3647 2.5169 1.4079 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8394 -0.2806 0.1545 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2462 1.4254 -0.1323 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 1.2830 -0.5537 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9645 0.6322 0.3957 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0122 -0.2748 1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7647 -1.6309 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2453 -1.6822 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4793 1.2183 -0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 0.1072 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5688 -0.8945 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4732 2.6493 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -0.5192 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9156 0.8274 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0060 2.1440 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 1.7520 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4957 1.5057 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 -1.5497 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5211 3.6368 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8389 3.4930 1.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 0.8217 -1.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6142 0.6403 1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3065 1.3315 -0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4209 -1.9896 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5436 -0.3994 1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2359 0.2917 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1104 -2.1016 -1.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3546 -0.5735 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 -2.9817 0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0901 -1.4217 2.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 -3.0937 -1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6705 -1.3248 2.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1021 0.1046 -2.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 -3.5338 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6819 1.4306 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8124 -0.3409 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0412 0.0732 0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1601 -2.4597 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2318 -1.6704 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9676 -2.2844 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8139 -2.1228 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4198 0.5031 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5161 1.5542 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8044 -1.9494 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0485 2.7150 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7607 2.8177 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4374 4.2407 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5067 3.2187 -1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 4.3378 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6869 2.9539 2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8860 3.8200 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2175 4.3957 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 0.0600 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4780 0.4074 -2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6717 1.6261 -2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9758 0.7529 2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2508 1.9895 -1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3912 -1.7853 -2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0807 -1.3827 0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9116 -3.3360 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9621 -1.5955 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3016 -0.3487 2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 -1.8874 2.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3454 -3.5258 -2.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4631 -0.9790 3.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7346 -1.3835 2.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9070 -2.3414 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4670 -0.9255 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5453 0.3134 -3.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9651 0.7758 -2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 11 1 0 0 0 0 2 47 1 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 12 2 0 0 0 0 5 18 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 46 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 18 48 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 26 2 0 0 0 0 20 29 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 25 28 2 0 0 0 0 25 59 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 30 2 0 0 0 0 27 34 1 0 0 0 0 28 30 1 0 0 0 0 28 35 1 0 0 0 0 29 33 2 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 36 2 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 36 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 M END > 67194428 > 1 > 1 44 37 67 16 29 31 57 42 58 61 27 56 15 43 68 14 63 34 22 18 64 66 59 47 71 33 70 26 36 11 3 20 55 8 50 53 60 4 13 35 48 41 54 40 72 32 39 38 30 65 46 7 45 28 49 12 5 9 69 62 17 21 25 2 51 24 19 73 6 52 23 10 > 39 1 -0.19 10 0.37 11 0.28 12 0.41 13 -0.15 14 0.2 16 0.12 17 0.57 18 0.16 19 -0.14 2 -0.68 23 0.3 24 -0.15 25 -0.15 26 -0.14 27 -0.14 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.14 33 -0.15 34 0.14 35 0.14 36 0.19 4 -0.84 46 0.15 47 0.4 48 0.15 5 -0.62 58 0.15 59 0.15 6 -0.48 60 0.15 61 0.15 62 0.15 66 0.15 7 0.37 > 8 > 9 1 2 acceptor 1 2 donor 1 3 acceptor 3 14 21 22 hydrophobe 3 4 5 12 cation 5 4 7 8 9 10 rings 6 19 24 25 27 28 30 rings 6 20 26 29 31 33 36 rings 6 5 12 13 15 16 18 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 04014E3C00000001 > 153.2444 > 45.671 > 10119406 146 18270126704280896694 1100329 8 18339358685908941325 11007060 377 18334020480148065088 11135926 11 18264763265064280021 11488393 25 17629208108541986703 11513181 2 18057042402646993703 11578080 2 17416108715252140466 12156800 1 15904269331113316307 12788726 201 18131071519653890056 131258 38 17031358934811762731 13140716 1 18197780109659849146 13911987 19 18410281507338986263 14068700 675 18059845182646291689 14787075 74 18272086080512633449 14790565 3 18266178336307583908 14856354 85 18130787884107793423 14866123 147 18409442600983718362 15183329 4 18343584045144800590 15361156 5 18261967340339441102 15781502 13 13971973233820404029 17492 54 18411408536721961551 17980427 23 17968956205271621381 19958102 18 18201443549671699854 20775438 99 15971824476417764135 21814621 53 14117529709545824988 23559900 14 18114179782862784925 3383291 50 18341326709134575498 392239 28 18341061760975242217 4258327 124 17822584897182830092 4403749 210 18337099082403826080 469060 322 14404915733871656027 484989 97 18121769785382193647 5171179 24 17697336017947000343 6009941 240 17167579388549208251 6086070 43 17774160257395109578 70251023 43 17473818906608917923 7226269 152 18408040736204926523 9896288 288 17986960635140786801 > 706.91 14.81 4.23 1.74 21.15 1.17 -0.25 -1.99 -0.03 -3.15 0.32 -2.09 0.31 -0.68 > 1525.08 > 394.5 > 2 5 10 $$$$