54687518 -OEChem-04272400113D 52 54 0 0 0 0 0 0 0999 V2000 -4.6819 0.6758 -0.2862 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7812 1.0355 0.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4824 -2.2920 0.6269 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4444 -2.1846 -1.6854 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4914 -1.1822 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9975 0.2240 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0036 -1.2427 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0812 -0.3821 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5243 0.2836 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2984 2.1191 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6863 1.9890 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5351 -0.4474 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2207 -1.3579 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4220 0.9263 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2449 -1.4172 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3019 0.6592 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2541 -1.5492 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3617 -0.9938 -1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8627 -1.6067 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9702 -1.0512 -1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7135 3.3775 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0187 1.6867 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4689 3.1566 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2072 -1.7427 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5092 4.5194 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 4.4094 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1405 -3.5621 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3826 -4.0502 1.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -1.9050 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9268 -1.5023 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5903 0.5293 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6255 0.9468 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9017 -0.4111 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9365 -0.0343 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6268 -2.4065 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7424 -1.7433 1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 -0.7520 -2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2918 -1.8465 1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 -0.8543 -2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 3.4875 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5491 3.1166 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6856 2.3995 -0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1127 1.7058 0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6483 2.0247 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0556 5.4931 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5090 5.2982 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0090 -0.2310 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0970 -3.4568 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5087 -4.2792 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8855 -5.0213 1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9982 -3.3344 2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4363 -4.1431 2.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 47 1 0 0 0 0 2 14 2 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 17 2 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 22 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 21 2 0 0 0 0 11 16 1 0 0 0 0 11 23 2 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 15 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 54687518 > 0.8 > 1 25 12 15 11 27 17 26 20 7 19 5 30 28 13 18 32 10 14 31 22 21 23 9 2 8 6 4 3 24 16 29 > 34 1 -0.53 10 0.09 11 0.03 12 0.01 13 0.03 14 0.47 15 -0.18 16 0.05 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 23 -0.15 24 0.71 25 -0.15 26 -0.15 27 0.28 3 -0.43 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 45 0.15 46 0.15 47 0.45 5 0.14 7 -0.14 8 0.01 > 7 > 7 1 1 donor 1 2 acceptor 1 22 hydrophobe 1 4 acceptor 6 10 11 21 23 25 26 rings 6 7 13 17 18 19 20 rings 6 8 10 11 12 14 16 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 0342771E00000001 > 80.764 > 35.542 > 10319926 262 18125985089344920306 10411042 1 18267303321407874735 10906281 52 18058732377946580477 11101153 10 18339077215834099892 12107183 9 17688301293064250962 12173636 292 17835802998016874333 12596602 18 17968086543830576098 12788726 201 18337380536269521883 13140716 1 18411142459071151163 13631057 29 18041840730616468282 13726171 33 18201160941055699648 14068700 686 18342741797816257366 14363568 33 17982734378610165072 14739800 52 18338783530560266104 14790565 3 17406840583375622256 14844126 61 18408886248173851971 15131766 46 15650478802331532487 15463212 79 18044655295968298265 16087824 20 18341047408207648477 19611394 137 18191309493122611178 20101258 96 18339929311258973667 20511986 3 17823691971678119572 21796203 349 17831610890787612555 22956985 138 17324649263469126539 23227448 37 18270397175123893028 23557571 272 18200875063283251014 23559900 14 18271230682020603968 2747138 104 18265339576713544330 283562 15 18408036308083556123 2838139 119 18201145595701727740 3418910 222 18190192355049480396 376196 1 17552635851398824069 392239 28 18261965132119167594 4144715 1 18339367341059496010 5104073 3 18188769440937106162 550186 72 18412260666734732540 5969126 39 18200864158266542775 6376802 137 17970076736252982178 6673363 416 18267596887355834004 7808743 9 18269267968329381824 > 552.75 14.16 5.39 1.13 33.07 3.57 -0.03 -0.93 2.66 -9.98 1.91 -0.32 -1.03 1.5 > 1191.316 > 302.1 > 2 5 10 $$$$