54756989 -OEChem-03282405243D 78 84 0 1 0 0 0 0 0999 V2000 0.1993 2.7213 1.0965 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5015 1.6453 0.6649 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7349 -0.9390 -1.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 5.1684 0.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 -1.9380 0.1707 N 0 0 2 0 0 0 0 0 0 0 0 0 0.7587 -0.4254 -0.5507 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0651 0.4757 0.6693 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3574 0.9228 0.2338 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1458 1.2993 1.1320 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3659 -1.4152 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1345 -1.0663 -0.9434 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5961 -0.6167 0.3889 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1251 0.3884 -1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0533 1.2404 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7116 -0.3034 1.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 1.5571 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 0.0338 -1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8805 -1.1966 1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8878 -1.1115 -0.2683 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0148 1.3887 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 2.7911 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6621 -2.8399 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0778 -0.2530 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6359 -4.0854 0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 -2.6096 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7168 2.5363 -1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 3.9398 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 -5.3611 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6948 -5.1928 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5535 -0.7426 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5109 2.9681 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2824 3.8017 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7719 -2.1012 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8318 -0.9526 -1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5755 0.2720 0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4061 1.0945 2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0372 -2.1127 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5916 -2.0362 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9649 -1.7006 -1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6893 -0.8218 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 1.0346 -2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2228 -0.3058 -2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7402 2.2842 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 1.1510 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 -0.9353 2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0669 0.3852 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1335 0.1828 -2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2310 -0.3176 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7854 -0.5877 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 -1.8852 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -2.3568 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5728 -3.1230 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9455 -0.0514 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0937 0.6826 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8397 -3.9157 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7772 -3.0699 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2463 -2.8281 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -3.1781 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5650 2.4712 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6992 -6.0353 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5410 -5.3578 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0728 -5.0753 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2307 -5.7509 1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3088 -1.5647 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2873 3.5067 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8452 2.9805 -0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 3.5528 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8354 4.6836 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 -2.1530 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8369 -2.2285 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5369 -2.9743 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8967 -1.1564 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5795 -0.0596 -1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2925 -1.8036 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4646 1.2402 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6060 -0.0664 0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4347 0.4363 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 5.8418 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 31 1 0 0 0 0 3 19 1 0 0 0 0 3 64 1 0 0 0 0 4 27 1 0 0 0 0 4 78 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 17 1 0 0 0 0 11 39 1 0 0 0 0 12 19 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 30 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 32 2 0 0 0 0 26 59 1 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 M END > 54756989 > 1 > 1 2 4 6 3 7 5 > 32 1 -0.36 11 0.27 16 -0.14 17 0.14 18 0.27 19 0.28 2 -0.56 20 -0.14 21 0.08 22 0.37 24 -0.19 26 -0.15 27 0.08 28 -0.2 29 -0.2 3 -0.68 31 0.28 32 -0.15 4 -0.53 5 -0.81 55 0.1 59 0.15 60 0.1 61 0.1 62 0.1 63 0.1 64 0.4 68 0.15 7 0.14 78 0.45 8 0.28 9 0.28 > 8.4 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 donor 1 5 cation 4 30 33 34 35 hydrophobe 5 1 7 9 16 21 rings 6 16 20 21 26 27 32 rings 6 5 6 7 11 15 18 rings 6 6 7 11 16 17 20 rings 8 6 7 8 9 10 12 13 14 rings > 35 > 7 > 0 > 0 > 0 > 0 > 1 > 2 > 0343867D00000001 > 189.8909 > 62.764 > 10411042 1 18194683665915638442 10554248 39 18336812144871787247 10948715 1 17763182840361643060 1100329 8 18050291366797342345 11014199 57 18049444734565613778 11578080 2 17749654243187896365 11763715 3 17904787496042131334 12107183 9 18126295142986071601 12633046 712 18190457165030284959 12730499 353 18192439790579644025 12788726 201 17632031805337387297 131258 43 18198632021736843886 13140716 1 17980193407322276600 13692114 37 17905599257202937730 13757389 114 17259356466597879718 13782708 43 18040998441403427299 13785724 45 18197788691179346527 13955234 65 18339363070933361763 14114211 68 17971217999441867492 14790565 3 17762904664204938201 14955137 171 17975147443477595505 15042514 8 17908142075252045555 15219462 58 18189358860299049537 15927050 60 18196658620764580502 16945 1 18267588094644876200 16992752 21 18051143497638100590 17349148 13 16988571242748775947 17492 89 18337673018804339435 1813 80 18043807589926200018 18681886 176 15912493557128649173 19319366 153 18197496439944333719 20600515 1 17696475083515392788 20775530 9 18193263097019483702 21033648 29 17692814104752951617 21120745 212 17979082587684277670 21133410 32 16157417361940632266 21421861 104 18409445916375873185 22033318 11 17841464482667965673 22223350 30 17982723078656841088 23559900 14 18411417336482580219 255183 451 18271249296535387806 3380486 77 17837225782947621016 3383291 50 18194684990010017552 350125 39 18410012177849838868 4058900 60 18122075461586636388 4409770 3 17326048451933770428 44280117 145 17618510879472121982 463206 1 18409445843626426715 484985 159 16963507556907788566 613672 6 18048570669744587642 6442390 28 17832987522173025164 6697151 62 18119222018812731263 6700243 42 17340151961310056102 70251023 43 18334861567508546731 > 691.83 10.35 6.29 1.32 18.07 2.41 -0.14 7.08 -0.37 -10.71 0.85 -0.05 -0.13 -0.87 > 1534.705 > 368.2 > 2 5 10 $$$$