54718632 -OEChem-03282406493D 39 41 0 0 0 0 0 0 0999 V2000 0.1941 2.7327 1.1104 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -1.9775 0.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 -1.0054 -0.1297 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5195 0.3558 0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0633 0.1703 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5702 1.4076 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8946 0.3086 1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 1.4647 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -0.9766 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -2.2862 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9713 0.1235 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3478 0.1122 -0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 2.5448 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1408 1.2539 -0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6669 2.4689 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8231 -0.9787 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1207 1.0538 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8189 -2.7736 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8244 -1.1506 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1219 0.8821 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9738 -0.2201 -1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8771 -3.5101 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9267 -0.4968 2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1252 1.2086 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -2.1893 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9732 -3.0240 -0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7753 -0.8044 -1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0535 3.5151 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1284 1.1900 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2823 3.3605 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 -1.7121 1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 1.9252 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6863 -2.5547 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 2.7084 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4878 -2.0087 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 1.6078 -2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7537 -0.3534 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0530 -3.7808 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 -3.8532 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 34 1 0 0 0 0 2 9 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 12 2 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 10 18 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 20 2 0 0 0 0 17 32 1 0 0 0 0 18 22 2 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 54718632 > 0.6 > 1 17 33 21 10 26 13 14 31 9 30 19 28 12 3 25 20 23 29 24 5 11 8 32 27 6 18 15 16 22 4 2 7 > 35 1 -0.53 10 0.44 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.29 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.3 27 0.15 28 0.15 29 0.15 3 -0.48 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.12 5 0.12 6 0.03 7 0.28 8 0.05 9 0.62 > 4 > 6 1 1 donor 1 2 acceptor 1 22 hydrophobe 6 11 16 17 19 20 21 rings 6 3 4 5 6 8 9 rings 6 5 6 12 13 14 15 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342F0A800000001 > 62.5432 > 30.469 > 10764073 3 14899810160718865379 11578080 2 17630880697750487625 12363563 72 16558750083909037824 12714826 92 18201162155892893226 12788726 201 18115304625780132667 13140716 1 18195507406889428177 14115302 16 18339075995720249504 14251757 5 18411421708922532109 14251764 30 17973457773464149259 14790565 3 18125445198723069561 15842332 3 17604691309971384122 16752209 62 18341320115704920842 16945 1 18339342137795543505 17492 89 18410015455416573782 19591789 44 18267019634485661099 19862831 5 18339642244150642216 20600515 1 18197469927533949584 20645476 183 18261951834800094357 20645477 70 16630517445531633204 20871999 31 18337111258414070486 22182313 1 18056746839812996392 22393880 68 18410867572922380726 22849339 104 18340499905837873175 22907989 373 18341060704059846357 22950370 63 18193567893789638787 2334 1 17761752354606846577 23366157 5 17469882182708306059 23526113 38 17631716270663338408 23557571 272 18268702991050923448 23559900 14 18272645737101682912 23566358 2 18123183769101797204 2748010 2 17907833430776275193 3759504 43 17968098577796078915 394222 165 17536026667409750529 4058900 60 17973722468646718421 44062 13 18341616997136030622 474 4 17604433994422816768 4921388 177 18341620299559270373 59554788 170 17979074108943983951 6049 1 18130219492399230745 7164475 11 18336547217760560574 7237137 82 18334862761271896223 9709674 26 18129365146126630944 > 436.03 9.29 3.34 1.21 7.18 1.45 0.05 1.28 3.95 -5.09 -0.22 0.9 -0.27 0.13 > 949.003 > 235 > 2 5 10 $$$$