19652216 -OEChem-04242401393D 52 53 0 0 0 0 0 0 0999 V2000 1.2992 0.9281 0.3561 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 -3.2158 0.2988 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8925 -1.5945 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 -2.9657 0.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 -0.7200 -0.7273 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5248 -1.7132 0.4115 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3800 1.3190 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7006 -0.0790 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6807 -0.6214 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3090 2.3347 -0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4066 1.7799 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 0.7119 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 -0.6189 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6262 -0.6460 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2464 1.6510 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6309 1.1121 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8193 -1.8089 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3360 3.1304 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5391 -1.8226 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4030 1.3218 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1935 1.2897 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7376 1.7087 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5281 1.6768 -1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3001 1.8862 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7396 -2.7477 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1786 -2.2964 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4069 1.2918 0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7913 -0.7769 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6845 -0.0573 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 0.0224 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0084 -1.5998 -1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1762 3.3487 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4595 2.1410 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2248 2.3267 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1405 2.7617 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4543 1.0739 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4073 1.8525 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7553 0.0718 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1094 -2.5885 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 3.4688 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6422 3.6173 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9456 3.4928 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9802 1.1866 2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6059 1.1292 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 1.8708 1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9666 1.8140 -2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3395 2.1866 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6171 -3.3355 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4618 -3.3590 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8548 -3.1545 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3117 -1.6909 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4644 -1.6678 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 17 2 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 19 2 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 38 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 15 18 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 19652216 > 1 > 1 36 20 30 55 12 47 7 42 58 32 5 44 35 19 26 40 29 14 22 13 41 49 53 16 34 56 15 51 18 25 39 52 6 48 2 9 33 37 21 28 31 43 59 17 45 11 46 23 27 50 8 38 24 4 54 10 3 57 > 28 1 -0.08 12 -0.05 13 -0.09 14 0.1 15 -0.14 16 0.05 17 0.5 18 0.18 19 0.81 2 -0.38 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 -0.43 38 0.37 39 0.37 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.73 6 -0.49 9 0.3 > 10 > 7 1 2 acceptor 1 4 acceptor 1 5 donor 1 6 donor 3 7 10 11 hydrophobe 5 1 12 13 14 15 rings 6 16 20 21 22 23 24 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 012BDE7800000001 > 66.1003 > 35.555 > 10498660 4 18410859858886842388 10906281 52 17916314848766921693 11112241 14 17416387961294441808 11135609 187 18339632357499995285 12236239 1 17845651435647314465 12788726 201 17487903302288069848 12969540 114 18335413522277098885 13140716 1 18339920420603012979 13533116 47 18265616473112711774 144659 39 18130794476930156566 14790565 3 18052263886463247857 15196674 1 18410857646499046298 20715895 44 18335134276874133668 21033648 144 18339073805002059988 21033648 29 17677049023449753453 21236236 1 18411702114647655703 21521721 280 18340210687688930513 21859007 373 17171504503853786948 22182313 1 18271232936782715803 22393880 68 18411707569514974734 23227448 37 18408325505732796452 23557571 272 18270975630140913206 23559900 14 18270963424039491278 34934 24 18410290294309277898 350125 39 18338802316414869921 3680242 22 18333729092555413128 5104073 3 18334859389992094826 5283173 99 18408601461576389188 67856867 119 18335695006498190066 7237137 82 18411420639692122415 9981440 41 18261672683981557546 > 521.07 14.09 3.84 1.06 11.05 1.77 0.1 -4.69 0.71 -0.6 -0.22 0.08 -0.46 0.36 > 1058.165 > 306 > 2 5 10 $$$$