2286575 -OEChem-03282405053D 50 50 0 0 0 0 0 0 0999 V2000 2.6762 -2.7026 -0.8829 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6055 -1.7232 -0.4422 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5305 2.4541 0.6453 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8201 0.9680 0.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8204 -0.9170 0.0678 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8489 0.4360 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0820 1.4969 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1399 2.9127 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1117 -1.5864 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6753 -1.5719 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4329 3.9419 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4038 -2.3951 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 -0.8072 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0831 -0.8304 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2428 -1.4686 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 0.5252 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2340 -1.5819 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4891 -0.9779 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4424 1.1294 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5933 0.3777 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2021 -2.3664 0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 3.1494 0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3370 1.5375 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9148 0.6389 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6413 0.4838 1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0226 1.2843 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 1.4457 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9184 2.9685 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1861 3.1546 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1083 -2.2585 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8993 -0.8448 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3973 3.7449 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4676 4.9464 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 3.9314 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4341 -1.7571 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6361 -3.1584 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3711 -2.8989 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4392 0.2649 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2434 -2.5526 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 1.0782 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1639 -2.6394 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5029 -3.0782 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5181 -1.6282 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0835 -2.9133 0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7785 2.7626 1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6759 3.1651 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5652 4.1903 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6790 2.3330 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4581 0.7691 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3174 1.9687 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 20 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 2 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 M END > 2286575 > 1 > 1 33 13 15 9 20 24 35 26 7 3 37 30 23 4 16 34 17 12 32 36 19 22 31 28 27 25 2 5 21 6 29 8 10 14 11 18 > 23 1 -0.57 10 0.62 13 -0.14 14 0.03 15 -0.18 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.08 21 0.28 22 0.28 23 0.28 3 -0.36 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.66 6 0.3 9 0.3 > 10 > 6 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 14 16 17 18 19 20 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0022E3EF00000001 > 80.8342 > 30.457 > 10498660 4 18341900739781561644 10670039 82 18338531840966248404 10906281 52 17916880023998835417 12166972 35 17968100832221204454 12403259 118 18342730789440134770 12403260 363 18412259515455877402 13533116 47 18260830436167145338 13583140 156 17750805345777656657 14251764 38 18411422769690231584 14257110 125 18120097436443194396 14466204 15 18192988215465639722 14787075 74 18264768942573136675 14790565 3 18126295134449683305 14849402 71 18261111916108443864 15196674 1 18411136956584983685 17492 89 18340772559136620414 17844677 252 18409454690931086331 18681886 176 18272087202453905850 20567600 9 18262818353638655356 20715895 44 18194115223168524629 21033648 29 17272828950129796714 21315763 129 18410290285719687566 21315764 268 18260823761429115685 21623110 236 18412833503544126649 21709351 56 18412257307895649598 21792934 111 18342167865699259121 23402539 116 18411130304013529991 23559900 14 18270678667037697498 245318 6 17535201256416610220 350125 39 18411981347830720988 351380 180 18410571752174983586 4214541 1 18340768122292465570 474 4 18115026437069925236 5104073 3 18410296917001292427 5283173 99 18262791870648482373 5312544 6 18337674238843953476 67856867 119 18410570704339775442 9709674 26 18341902852705381646 9981440 41 18047471412046766824 > 444.87 13.6 4.14 0.91 0.55 3.02 0.03 -0.74 0 4.02 -0.03 0.21 0.09 -0.93 > 892.316 > 263.9 > 2 5 10 $$$$