44246386 -OEChem-04192416533D 53 55 0 1 0 0 0 0 0999 V2000 -1.8174 2.8947 0.9778 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1191 0.9057 3.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4901 -2.3029 1.1423 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1140 -1.4701 0.7585 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8011 -0.7724 -0.3864 N 0 0 2 0 0 0 0 0 0 0 0 0 2.1708 0.6856 -1.5893 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2845 1.7223 -0.4004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 1.7793 1.9644 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4952 0.0240 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1887 -1.2205 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 0.0143 -1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1568 0.7537 0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 1.0545 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 2.0021 -1.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5595 1.1396 2.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4709 -2.0220 -1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4686 -2.0523 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3424 2.1002 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 0.7591 -2.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0515 0.1623 -1.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7611 -0.8075 -0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3682 0.5810 -1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7871 -1.3583 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3943 0.0299 -0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1037 -0.9397 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1196 -2.6747 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4312 -0.9878 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2757 0.7730 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 -0.6552 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8741 -0.3620 -0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -0.6384 -2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2246 0.7831 -1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7777 0.9637 -2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 2.4489 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 2.7756 -1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 -2.8209 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4898 -1.3933 -2.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4573 -2.4967 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7326 -2.8545 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4873 -1.4468 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4548 -2.5261 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3381 1.0276 -3.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 -0.0166 -2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0965 2.0514 2.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 -1.1009 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6056 1.3376 -2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3919 0.4035 -1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0665 -3.4325 2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5021 -1.8314 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 -3.1412 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1073 -1.5171 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7552 -1.2253 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5222 0.0795 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 15 2 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 25 1 0 0 0 0 4 27 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 44 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 14 19 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 44246386 > 0.8 > 1 27 95 73 10 83 20 31 68 88 23 89 30 81 39 61 96 93 75 18 76 52 26 71 84 28 86 33 47 37 74 55 90 49 32 35 42 87 65 44 11 63 19 85 72 66 48 34 7 17 62 40 92 24 21 8 59 22 5 53 2 94 14 67 3 80 56 6 43 45 60 79 69 82 77 36 51 58 54 70 15 78 25 29 9 16 57 50 13 91 12 4 41 38 46 64 > 30 1 -0.38 10 0.27 11 0.64 12 -0.12 13 0.21 14 0.3 15 0.62 18 0.5 19 0.14 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.08 26 0.28 27 0.28 3 -0.36 33 0.4 4 -0.36 44 0.37 45 0.15 46 0.15 47 0.15 5 -0.81 6 -0.87 7 -0.47 8 -0.49 9 0.41 > 6.8 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 1 8 donor 3 10 16 17 hydrophobe 6 20 21 22 23 24 25 rings 6 5 6 9 11 12 13 rings 6 7 8 12 13 15 18 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 02A3257200000001 > 91.8834 > 60.941 > 10369192 42 17759233390627382460 11140007 195 18339644546484896665 11961588 58 11891344178912986900 11991303 11 17339590106320216440 12035759 4 17386000625139901538 12156800 1 15289629918372253523 12422481 6 16844473573738961051 12553582 1 17386551596413885183 12596602 18 14979663408515393606 12633257 1 16486971829684357780 12788726 201 18271825509089121828 13103583 49 17346601902043529415 13402501 40 18334296452660064566 13583140 156 16699487756895173219 14251740 79 18188213096131676242 14251764 30 18259704519011822755 17492 54 12685093700273052629 17980427 23 13758065307925270649 19784866 135 18341332214638518496 20465049 17 17095811009303986075 20642791 268 14979949294265020788 20739085 24 16271920546017010216 20775438 99 16880482759473469250 22907989 373 14202273490467658846 23175994 123 18343016701070498677 23559900 14 18334850662534003597 24893992 56 18411145741386242241 2637199 183 16370722642865125826 2838139 119 7997688662764302614 3027735 51 18198069075244803106 437815 12 18411142454486306343 513202 73 16843900655235277542 > 521.96 11.31 2.76 2.32 1.71 0.16 0.26 -9.61 -0.77 -0.38 1.11 0.87 0.73 1.43 > 1088.168 > 300.2 > 2 5 10 $$$$