3229317 -OEChem-04242414013D 56 59 0 1 0 0 0 0 0999 V2000 -0.4279 3.4192 -0.4338 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9075 0.0823 -0.3198 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.3532 0.3003 1.3293 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4834 0.0112 2.2883 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6212 0.5677 2.5892 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 0.3871 3.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 -3.5479 -2.2105 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 -0.3869 -0.1820 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4427 0.3945 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 -0.0348 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7598 -0.6776 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9719 1.5064 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6270 -1.8836 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6445 -0.9787 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0764 1.4517 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8132 0.8096 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2039 -0.2675 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 2.3009 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6684 -2.7978 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 -2.2537 -1.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0261 -0.9122 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6926 0.7494 1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 2.1024 -2.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7842 -4.1397 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 -4.4596 -1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1205 3.2002 -2.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3638 -0.5324 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0305 1.1291 1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1766 3.9722 -1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8662 0.4883 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 0.0762 -0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 -1.7464 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5121 -0.6199 1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9725 1.8930 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 1.7782 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6592 -1.0606 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9967 -1.1304 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 -1.8068 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 1.0545 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9897 1.8474 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 2.2977 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5897 0.8663 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1521 0.0903 1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7550 1.7931 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 -2.5445 1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 -1.5431 -2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6457 -1.7065 -1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 1.2491 1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 1.2904 -2.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8186 -4.9114 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9395 -5.4919 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6196 3.4037 -3.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0144 -1.0310 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 1.9219 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6783 4.8947 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9079 0.7837 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 29 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 6 2 0 0 0 0 7 20 1 0 0 0 0 7 25 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 18 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 27 1 0 0 0 0 21 47 1 0 0 0 0 22 28 2 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 29 2 0 0 0 0 26 52 1 0 0 0 0 27 30 2 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 3229317 > 1 > 2 11 19 16 20 13 21 7 17 6 12 18 10 5 15 4 9 14 8 1 3 > 38 1 -0.28 10 0.01 11 0.41 12 0.45 13 -0.14 17 -0.14 18 -0.04 19 -0.15 2 -0.81 20 0.16 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 -0.15 28 -0.15 29 -0.01 3 0.31 30 -0.15 4 -0.34 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 7 -0.62 8 0.59 9 0.26 > 8 > 9 1 1 acceptor 1 2 cation 1 7 acceptor 3 3 4 10 cation 4 9 14 15 16 hydrophobe 5 1 18 23 26 29 rings 5 3 4 5 6 10 rings 6 17 21 22 27 28 30 rings 6 7 13 19 20 24 25 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0031468500000002 > 106.8065 > 45.673 > 10006869 2 17751621183279261681 10906281 52 17897185532524288693 11014199 57 17904758130881346878 11115154 58 17268602693736858255 11578080 2 17548160834462706253 12422481 6 17972617501693318345 12788726 201 18116685535607385734 12969540 114 18263908995319720588 14068700 675 17695334168455910606 14840074 17 18335150794890741740 15775530 1 17542795204912969431 15849732 13 18336829783569196191 18603816 31 16630241387057680430 20197701 30 18273495658920164003 20600515 1 18271251641428645596 21033648 29 18271798012819367472 2260408 40 17980796795242266209 229495 10 17768796577771724285 23419403 2 16969174452310226080 23559900 14 17489300941181954234 238 59 17693920918098735806 25222932 49 15667384021206010434 25265897 201 17698480859091576356 3380486 145 18118123803927682648 376196 1 17465076268712480172 44802255 64 18335704927724970526 469060 322 18188775092349482034 5080951 261 17985516015044445738 57527452 28 18060135449546885455 57527585 103 14442384156388538013 6992083 37 18338525260242094960 9925002 15 18122058968901196445 9981440 41 17905020596543737104 > 581.63 8.01 4.76 2.32 12.18 2.26 -0.6 -1.76 -2.54 -3.2 3.96 -1.52 -0.56 0.33 > 1266.337 > 318.4 > 2 5 10 $$$$