56642948 -OEChem-03282422323D 35 36 0 0 0 0 0 0 0999 V2000 -3.8490 -0.2697 0.7829 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 1.3836 0.7846 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 -1.0616 0.2225 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1098 -2.1232 0.0580 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4360 -2.7627 0.1991 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -0.3600 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 0.7521 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 -0.1797 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7263 2.0517 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9960 -1.5810 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 1.1598 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 0.6293 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 2.2499 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3730 -1.6936 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1992 -0.5902 -0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0494 -1.1529 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 -1.9044 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1657 0.5207 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5931 1.9386 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9425 2.9934 -1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4202 2.8779 0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 -2.4739 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 1.4826 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 3.2243 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7978 -2.6467 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2691 -0.6783 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 -2.1567 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6747 -0.1734 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2650 0.4596 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9628 -0.0235 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5031 2.1180 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3123 -3.7321 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3786 -2.4512 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3108 3.9990 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0374 2.8751 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 3 28 1 0 0 0 0 4 17 2 0 0 0 0 5 17 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 8 16 2 0 0 0 0 9 13 2 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 56642948 > 0.8 > 1 7 52 38 49 43 36 46 28 3 12 26 51 40 34 15 21 29 23 19 39 16 47 33 20 27 6 41 32 22 44 42 37 13 31 11 18 25 17 14 35 24 45 5 30 10 8 50 4 9 48 2 > 33 1 -0.37 10 -0.15 11 0.54 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 -0.05 17 0.64 18 0.37 19 -0.29 2 -0.57 20 -0.3 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 3 -0.46 31 0.15 32 0.4 33 0.4 34 0.15 35 0.15 4 -0.49 5 -0.85 6 0.03 7 0.03 8 -0.01 9 -0.18 > 5 > 7 1 2 acceptor 1 20 hydrophobe 1 3 donor 1 5 donor 3 4 5 17 cation 6 6 7 10 12 14 15 rings 6 6 7 8 9 11 13 rings > 20 > 0 > 0 > 2 > 0 > 0 > 1 > 24 > 03604D8400000001 > 58.0017 > 35.541 > 1100329 8 16970551015161610355 12403259 226 18197214969895566843 13134695 92 17275099544113532312 13402501 40 18337952290779351565 13944108 23 17038088530374562709 14251751 93 18334572447790456403 14251752 14 18186804630695454550 14251757 17 18412261701425237721 14573314 32 18408321094416125039 15196674 1 18341898536199114146 17349148 13 15698280027372974757 17844677 252 18261118507865040846 200 152 17274823536529585480 20645477 70 17988655141783851918 21267235 1 18199483214675441258 21279426 13 18338518508764833862 221357 26 18341325678368038175 221490 88 18340771536859959856 22393880 68 18408035204471587731 23402539 116 16487258733678955361 23559900 14 18342737378241551378 350125 39 18411426141798338515 4214541 1 18411984680414236315 5104073 3 18342461481973886346 5281201 14 18340209699197404239 5283173 99 18336544928284619820 9709674 26 18265899248894982979 > 394.63 11.39 3.04 0.9 1.55 0.32 0.05 -0.5 2.66 3.11 0.17 0.37 0.29 1.96 > 818.593 > 224.6 > 2 5 10 $$$$