23897 -OEChem-05042402323D 44 46 0 1 0 0 0 0 0999 V2000 -5.7218 0.0494 -0.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7435 -2.0572 0.2191 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0552 -0.1413 0.3586 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0969 1.8472 -0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6434 -0.0789 -0.0664 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5766 1.3480 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7972 -0.8572 0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5864 2.1697 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8918 -0.0228 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8229 1.3518 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 -0.8352 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 -0.3720 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3393 0.0209 -1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1663 -0.8434 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9844 0.8026 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6617 0.7598 -1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4696 -0.0852 0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8280 -1.7337 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4405 1.0442 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0855 -2.3666 -1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7464 -0.0157 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4503 1.2799 1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5019 1.9063 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6056 -0.9798 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8494 -1.8681 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7014 3.1013 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3734 2.4315 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 0.6261 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3941 -0.9579 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2610 -1.8624 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9863 -0.9149 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3451 2.8259 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6138 1.7817 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9051 0.8287 -2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3068 -0.6387 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4494 0.9078 1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7755 -1.7058 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1705 -2.3882 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6826 2.0931 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8609 0.7827 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9400 0.4369 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 -2.4549 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 -3.3683 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 -1.7658 -1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 11 2 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 M END > 23897 > 0.6 > 1 26 9 3 10 18 15 2 14 5 25 7 12 21 13 23 6 24 11 8 17 4 22 20 19 16 > 19 1 -0.56 10 -0.33 11 0.6 12 -0.18 13 0.27 14 0.27 15 -0.33 16 0.28 17 0.28 18 0.18 19 0.18 2 -0.57 3 -0.81 32 0.27 4 0.03 5 0.06 7 0.27 8 0.18 9 -0.09 > 4.8 > 9 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 3 cation 1 4 cation 1 4 donor 5 4 9 10 12 15 rings 6 1 3 13 14 16 17 rings 6 5 6 8 9 10 11 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 00005D5900000001 > 25.9508 > 45.756 > 10906281 52 18264220256649301448 11089746 13 17346317145959835024 11471102 20 18410291414973910800 11578080 2 13263837073397685996 12011746 2 18411425025122626844 12236239 1 17632579349026527491 12403259 415 18040436568768508423 12916748 109 16732984215257631205 13134695 92 18131346431910282945 13140716 1 18051127292525220544 13533116 47 17846499201492154170 13675066 3 18187085091606040203 13760787 5 18202001014766702215 14341114 176 18335710433719426219 14573314 32 18040715844584807109 15081414 286 18410862070420999148 15196674 1 18339081492903926497 15788980 27 18410289216399145687 15848702 151 18059298651656069279 16945 1 18339931519288953512 17349148 13 17775573026536124619 17844677 252 17458068170564742005 18186145 218 18040716952696905803 200 152 18131066031028369321 20645477 70 18412262813827405846 21033648 29 18187350057034946269 21033650 10 16009878199796406916 21267235 1 18411426073195003626 21279426 13 18264205812220513629 21285901 2 18261672584732637684 221357 26 18336818724434909493 22182313 1 18262503811318147428 23175994 123 18408045100498438613 23402539 116 18202279246921856668 23402655 69 18341891909011841805 23557571 272 17458059370018497085 23559900 14 18408324389136244770 239999 70 18333453136464003842 2871803 45 18335139748350621594 29717793 49 17917428679609577279 3004659 81 18040997307104078442 335352 9 18410293649290620588 33824 294 18409446986403108314 34934 24 18340199799878094050 3545911 37 18409732897447838074 4072396 5 18262783125857327272 42630746 31 18413107260554043106 4340502 62 16732978743680176384 5104073 3 18339079285264395904 5281201 14 18113056034506990197 542803 24 17418378004019634465 59755656 215 18409451371738725934 633830 44 17967524697087553063 7164475 11 17916311541452232544 7495541 125 16009037223640708173 > 389.89 12.07 2.03 0.96 8.63 0.23 -0.16 0.73 -0.99 -2.67 -0.17 0.85 0.15 0.97 > 821.729 > 219.4 > 2 5 10 $$$$