68984097 -OEChem-04252410263D 52 55 0 0 0 0 0 0 0999 V2000 -4.0929 1.3626 -0.6181 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -2.9113 0.6087 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8377 -2.0240 0.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6148 1.9452 1.2373 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5775 -0.7933 -1.5532 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4859 -0.2384 1.0933 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3679 -0.7424 1.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6598 -0.9162 2.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4244 3.0271 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 0.1780 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3895 1.3669 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4717 -0.8634 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3726 1.1029 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2417 2.0585 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 -1.5214 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7922 -1.4007 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7309 2.2869 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5496 3.8311 1.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0765 0.1015 -1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7119 2.5419 -0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5895 0.0980 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 -1.6159 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3182 -0.1105 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1753 -2.8390 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3347 -0.9837 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4209 1.2800 -2.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7455 2.4885 -1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 -2.4825 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8087 -2.2739 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2723 -1.9522 -2.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3528 -0.1967 2.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 -1.7007 2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2469 3.7215 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 2.6151 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3992 1.3536 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5735 2.9858 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6887 1.7795 -0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9435 1.5359 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6305 4.3922 2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3719 4.5513 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7414 3.1782 2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5957 -0.8272 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1926 3.4708 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7399 0.7394 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7083 -3.7709 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2205 1.2670 -2.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0339 3.3900 -2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1619 -3.5021 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3300 -3.1602 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2409 -1.6159 -2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4804 -2.6476 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7496 -2.4340 -2.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 12 2 0 0 0 0 4 13 2 0 0 0 0 5 25 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 7 22 2 0 0 0 0 8 15 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 19 2 0 0 0 0 11 13 1 0 0 0 0 11 20 2 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 24 2 0 0 0 0 16 22 1 0 0 0 0 16 23 2 0 0 0 0 16 28 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 26 1 0 0 0 0 19 42 1 0 0 0 0 20 27 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 25 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 29 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 68984097 > 1 > 1 34 55 36 20 60 21 10 64 49 68 17 63 61 15 52 6 19 43 5 22 37 38 56 48 69 39 28 65 67 51 53 58 62 7 9 47 30 24 50 14 35 11 12 45 23 27 13 46 18 70 59 2 42 54 4 16 29 57 8 26 44 3 25 40 41 32 66 33 31 > 35 1 -0.36 10 0.09 11 0.09 12 0.54 13 0.54 14 0.28 15 0.05 16 0.05 19 -0.15 2 -0.28 20 -0.15 21 0.08 22 0.43 23 -0.15 24 -0.01 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.28 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 6 -0.42 7 -0.57 8 0.48 > 7.2 > 9 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 9 17 18 hydrophobe 5 2 7 15 22 24 rings 5 6 10 11 12 13 rings 6 10 11 19 20 26 27 rings 6 16 21 23 25 28 29 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041C9D2100000001 > 79.9067 > 45.77 > 10670039 82 18409162220980353916 11273773 42 18261116300336448389 1200032 147 17822304474515057624 12166972 35 15482401957799919660 12390115 104 18059855018458256451 12977781 61 10086503366633548019 13782708 43 15769201899499833015 13885169 86 18260277334294301701 14114211 80 18261121793773524070 14251764 75 18114189656986830100 14528608 73 18114731728682297414 14790565 3 18336267838580385737 14840074 17 17675925395743971925 15064981 194 17898023553278127639 15082195 135 18336809927877767407 15183329 4 18412828014607239518 15357212 105 18127988412446635099 15575132 122 17604134987389578805 16991971 28 17842261847948260543 1768 23 18338525127525864401 1813 80 13829576504756091162 1979834 28 7925370561800842328 21136928 129 13841126901430638364 21774942 28 18412266164730312132 24771750 20 17701545009421041375 249057 25 18189315948959139739 34797466 226 17202473579709801554 3552219 110 18334856148288317887 3610482 184 18411993454942953013 38570 142 18262532402435109440 394071 54 17095245838936732724 4058900 60 18186237320712502883 4258327 124 16733548346480514343 46194498 28 16844437418145146128 4756326 101 17630884010526806272 50677037 204 18188773971458379012 508180 173 18273219711751019592 5911458 16 18337399249146845681 6034566 193 18334862706075514185 6058803 2 18265028290142829691 > 578.08 18.74 4.06 1.85 1.66 1.72 0.19 12.98 8.57 4.83 -0.87 -0.6 0.08 -5.61 > 1267.556 > 316.6 > 2 5 10 $$$$