39736147 -OEChem-04232413323D 42 43 0 0 0 0 0 0 0999 V2000 -3.7644 -0.1007 0.8548 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8249 -0.9323 1.3914 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2191 0.9862 1.6452 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5513 0.4934 0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5486 -2.8296 -0.5983 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0193 2.9592 0.3048 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8469 3.0343 0.6125 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2309 0.5107 -0.6551 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2526 -0.9696 0.0256 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8925 2.3812 0.3224 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.7733 1.8946 -0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2196 2.1307 -2.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9635 2.0114 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6683 2.8764 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4120 -1.1539 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 -0.6455 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6435 -2.4942 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 -1.4776 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 -3.3263 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 -2.8181 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4376 -1.6483 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6725 -0.8213 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9879 -1.1389 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8028 1.0209 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7219 0.0574 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 0.2237 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3764 2.0406 -2.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9729 1.3956 -2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6534 3.1288 -2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6812 1.9280 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7106 1.2349 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4569 2.9833 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5910 3.0445 0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 2.5630 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8751 3.8666 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 0.3999 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6477 -2.9083 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7582 -4.3695 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4933 -3.5248 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3409 0.0174 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3748 -2.1093 -0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7886 0.1935 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 4 22 1 0 0 0 0 4 24 1 0 0 0 0 5 21 2 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 9 40 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 25 42 1 0 0 0 0 M CHG 2 6 -1 10 1 M END > 39736147 > 0.8 > 2 46 38 11 39 14 32 35 48 21 34 42 23 20 18 43 27 30 45 7 25 8 40 36 47 16 37 24 28 6 44 17 26 5 41 13 33 29 4 31 15 12 10 19 22 9 1 3 > 30 1 1.45 10 0.96 11 0.36 15 -0.01 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.65 20 -0.15 21 0.71 22 0.05 23 -0.15 24 0.22 25 -0.15 26 0.42 3 -0.65 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.28 40 0.37 41 0.15 42 0.15 5 -0.57 6 -0.52 7 -0.52 8 -0.91 9 -0.55 > 7 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 donor 1 9 donor 4 11 12 13 14 hydrophobe 5 4 22 23 24 25 rings 6 15 16 17 18 19 20 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 025E535300000002 > 54.5644 > 61.008 > 10763959 59 18337115579652168134 10883706 89 18116409520151287728 11089746 13 18337103480397368934 12107183 9 18263068930562700674 12403259 118 17530977873287180415 12403259 415 18265066755769192303 12422481 6 17530684290475682020 12769317 202 18343015571641539602 13103583 49 11747516968721213095 13402501 40 18335419028256776493 13878862 14 18262781974806124574 13941219 33 8862946117365053895 14251764 30 8934705700485728637 14251764 38 18198063586176274417 14739800 52 17823126840060335585 14848178 96 18342455928665249648 14950920 106 14129357186301411037 1768 210 18341596149427936477 17868525 174 18336821980204697218 20281389 69 18335141994565984322 20645477 56 18410866468398997011 20715895 44 18413105035697433648 21033648 144 18271247222044395790 21033648 29 18409725170880950024 21049683 271 17695626647328971075 21315763 76 18272366443498606952 21315764 268 18409733984085275867 21388113 180 18410572868602762484 21859007 373 17824815651303018526 23227448 37 18341050817034509838 23559900 14 18130798824239666342 2838139 119 18335975359944558935 2916195 48 18334859428461917171 325973 47 18411139134277029356 376196 1 18337107861264445995 4371632 12 16699178763746545313 437795 96 18195516206872041072 5104073 3 18336267950666579338 59682541 35 18042139691792002313 60123966 16 18201159837201358862 633830 44 17629780980333753255 6371009 1 18198895925458468848 > 468.18 15.51 4.11 1.1 6.88 0.47 -0.18 14.08 -1.2 0.4 -0.34 -1.73 0.44 2.4 > 976.118 > 267.8 > 2 5 10 $$$$