19791763 -OEChem-04252415073D 57 60 0 0 0 0 0 0 0999 V2000 -2.6621 2.4112 0.6579 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9875 0.0785 0.9354 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4355 -1.1322 -0.5628 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4772 2.6664 -2.6993 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5187 -2.4035 -0.6729 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6548 -0.6272 -1.7802 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3854 -2.6720 -1.3363 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 -1.6486 -2.0065 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 -3.0447 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3075 -2.3100 1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7761 2.4845 1.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 -4.3531 1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 2.0559 1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2682 1.2006 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5963 -1.0354 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1107 1.2354 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1799 1.2615 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5134 0.8503 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3325 1.1885 2.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1712 2.5261 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6177 0.7913 1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4566 2.1288 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4175 2.4739 -1.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6716 0.0270 -1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 -5.1081 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7349 -0.2866 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5925 1.6229 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0357 -0.6510 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8933 1.2584 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6478 -1.1105 -0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1149 0.1214 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 -2.4017 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 -3.2545 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1935 -2.9553 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1350 -2.0728 2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7195 3.5237 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 1.9023 2.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6352 -4.1466 2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7254 -4.9901 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6095 3.1604 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 0.8143 3.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3655 3.2138 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 0.1139 2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 2.5076 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4311 2.4067 -2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4421 3.3567 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3474 -0.0573 -2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 -5.3351 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5056 -6.0533 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 -4.5231 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4403 2.5130 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2307 -1.5317 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7337 1.8599 0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1277 -0.1618 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5648 1.9079 -3.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7122 3.5195 -3.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9671 -3.5960 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 1 40 1 0 0 0 0 2 14 2 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 3 24 1 0 0 0 0 4 23 1 0 0 0 0 4 55 1 0 0 0 0 4 56 1 0 0 0 0 5 7 1 0 0 0 0 5 30 2 0 0 0 0 6 8 2 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 57 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 25 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 26 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 31 1 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 19791763 > 1 > 2 40 29 5 11 25 62 15 26 55 31 41 65 17 30 67 9 34 4 54 64 18 60 27 61 39 12 28 44 57 13 47 21 59 43 53 14 38 42 35 6 20 23 58 3 50 63 32 52 37 51 56 24 7 10 33 19 36 46 49 1 45 8 48 16 22 66 > 39 1 -0.87 10 0.14 11 0.51 13 -0.14 14 0.41 15 0.48 16 -0.14 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 0.41 24 0.16 26 0.05 27 -0.15 28 -0.15 29 -0.15 3 -0.62 30 0.46 31 -0.15 4 -0.99 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 47 0.15 5 -0.71 51 0.15 52 0.15 53 0.15 54 0.15 55 0.36 56 0.36 57 0.27 6 -0.23 7 0.57 8 -0.42 > 9 > 11 1 1 donor 1 25 hydrophobe 1 4 cation 1 4 donor 3 1 2 14 cation 3 2 3 15 cation 3 5 6 30 cation 5 5 6 7 8 30 rings 6 13 17 19 20 21 22 rings 6 18 26 27 28 29 31 rings 6 2 3 14 15 16 24 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 012DFF9300000002 > 82.0875 > 55.959 > 10675989 125 17759513379323439973 108634 29 18271821128713019190 11135609 12 18337407040069334513 11488393 25 16270262357827845286 11828532 37 17320709687801363547 13402501 40 18271530904724324699 14251757 17 18409167684379000203 14251757 5 18262799686961369091 14725015 67 18121775295018145387 14787075 74 17203607095284990184 16067689 391 17126240908821579662 16067689 68 17314760024540223680 16993438 75 18270961361695683599 17627616 140 18262512589809879067 20764821 26 18124049072142333147 22393880 68 18187353354995050848 23559900 14 18201146719796892849 25019877 29 13912618126036063593 3493558 16 16740030134939833452 46194498 28 18261951968066153797 463206 1 17774150348958435215 508706 21 18266170806971762879 57527295 17 17844505748915888373 > 598.12 11.29 4.87 1.97 8 6.32 0.3 -2.78 3.34 -4.66 -1.08 -1.1 -0.56 2.98 > 1293.724 > 322.2 > 2 5 10 $$$$