19822668 -OEChem-04242404273D 60 63 0 1 0 0 0 0 0999 V2000 -2.3281 3.0768 1.1628 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3285 2.5833 0.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3781 -3.2413 0.3552 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2844 0.4645 -0.1607 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8198 0.3216 0.3341 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7315 -1.8369 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 -3.5076 0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 -4.1089 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0415 -5.0213 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 -5.4168 1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8783 -0.9275 -0.3940 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0203 -1.2369 -1.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2876 1.3698 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6263 0.8117 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 2.5987 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2061 1.9852 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0897 1.1042 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4293 0.0258 -1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0723 2.0019 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 3.4961 1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5352 2.3285 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 3.1976 1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7480 0.3742 -1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3027 1.5251 -1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 1.6787 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3582 -1.0197 -1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1754 -0.1584 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4768 -2.2701 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 -0.1983 -2.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8022 -1.7519 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6056 -1.5182 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7283 -3.1990 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 -3.0336 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2193 -3.7246 2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1939 -4.2414 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1518 -1.1146 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3547 -5.5028 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 -5.3315 1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4634 -5.9414 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7816 -6.0858 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6786 -2.0805 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0378 -1.5968 -2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2052 -0.3754 -2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 0.2387 -0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1739 -0.9201 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 4.4395 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9878 3.2281 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4497 3.9089 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3445 -0.2639 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3286 1.7972 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4070 -1.3379 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8734 0.6854 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3994 -0.7479 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 -0.3795 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6930 -2.9165 -1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6657 -2.8499 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4101 -2.0248 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9869 0.0928 -2.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6494 0.7122 -2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2635 -0.7778 -3.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 25 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 25 1 0 0 0 0 5 27 1 0 0 0 0 5 54 1 0 0 0 0 6 11 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 M END > 19822668 > 1 > 25 27 19 35 3 20 11 36 29 31 9 32 14 12 18 16 33 24 22 13 2 34 17 6 28 23 5 21 26 7 30 8 15 4 1 10 > 31 1 -0.2 11 0.37 13 0.1 14 0.1 15 0.1 16 0.1 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 27 0.3 3 -0.81 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 54 0.37 6 0.27 7 0.27 8 0.27 > 8.4 > 9 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 3 26 28 29 hydrophobe 5 3 7 8 9 10 rings 6 1 4 13 14 15 16 rings 6 13 15 17 19 20 22 rings 6 14 16 18 21 23 24 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 012E784C00000019 > 101.8254 > 45.701 > 10190108 129 18335146423605661763 10693767 8 17845066559706058253 10721379 63 17041971142006748255 107951 10 18410293605544752591 1100329 8 18337657621024869171 12202916 173 18129653107358735318 12549972 3 17914602006628649017 12788726 201 18199468766884888512 13941206 138 18263932046372228987 14251757 5 18337127742889033734 14931854 50 18268151955489684406 15322534 239 18340207388547450318 15351339 4 18338506426974403019 15927050 60 18411410688875597463 17627616 140 17977104556916325138 19319366 153 18192435160805943967 21781051 124 17968954088458574195 22440779 20 17172398676873338859 22849339 104 18336282213936139614 23559900 14 18200865279818145768 3004659 81 18412540990828662276 3298306 158 18337946784103406647 3383291 50 18411412925445906651 340366 18 18040438814910291436 404807 14 15405864699618072182 4058900 60 18189899700003670997 437795 70 17267524790099980702 5309563 4 17402328673370947450 57307002 29 18189076264588979182 57527585 103 18055387766263483351 6138700 20 18128815253079323172 7399639 24 17188120735536592320 9709674 26 18270959175773282796 9981440 41 16620913417379484417 > 579.84 10.1 6.69 1.59 7.99 9.96 0.63 -4.06 5.92 -1.68 -4.84 0.11 0.32 1.42 > 1221.434 > 328.1 > 2 5 10 $$$$