56935872 -OEChem-05102418303D 55 54 0 1 0 0 0 0 0999 V2000 5.7318 2.9993 -0.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8618 0.0919 -0.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5071 -1.5675 0.3690 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 1.0334 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8938 2.0222 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6185 1.5526 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 1.5263 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7162 0.5296 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 2.5118 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0934 1.0695 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 1.9926 0.2765 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1903 0.0373 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0836 0.6687 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5693 0.5910 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 -2.8851 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 -1.7688 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2437 -2.5387 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4395 -0.4740 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3094 -3.6509 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6574 -0.4309 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8347 -3.3101 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2510 0.8002 1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0353 0.0937 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7021 2.9513 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 2.2835 -1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 1.7829 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8318 2.4886 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 0.5737 -0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3649 1.3217 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7084 0.2798 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5131 -0.3968 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 3.4636 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3101 2.7537 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0950 1.3446 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3032 1.9823 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9520 1.8959 1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9919 -0.8679 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1747 -0.2627 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 0.6635 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7901 1.4639 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5874 0.8911 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9552 -3.7995 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9277 -3.1046 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7023 -2.0824 -0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5449 -1.6347 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0391 -2.3231 -1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0057 -1.6326 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5706 -0.4840 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5188 -4.5695 -0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5174 -3.8681 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6330 2.6695 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5796 -2.4204 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5821 -3.1168 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2147 -4.1397 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5907 -0.5516 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 51 1 0 0 0 0 2 20 1 0 0 0 0 2 55 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 18 2 0 0 0 0 13 39 1 0 0 0 0 14 20 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 M END > 56935872 > 1.4 > 1 61 40 16 32 60 37 33 3 46 45 25 4 48 5 58 52 12 51 7 20 38 49 10 34 15 14 11 35 2 56 39 23 26 36 59 54 30 19 9 28 44 50 47 31 18 13 24 8 57 22 43 42 29 55 17 62 6 63 27 41 21 53 > 13 1 -0.68 11 0.42 13 -0.29 14 0.06 16 0.14 18 -0.29 2 -0.65 20 0.66 3 -0.57 39 0.15 48 0.15 51 0.4 55 0.5 > 15 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 3 2 3 20 anion 5 15 16 17 18 19 hydrophobe > 21 > 1 > 0 > 1 > 0 > 0 > 1 > 1 > 0364C5C000000001 > 4.2427 > 35.578 > 10316853 100 18408604756011756858 12838863 1 18190736441649209466 13533116 47 18272931626598100000 1361 2 18408886248115017552 13989917 61 18413110541508845438 15110567 62 18337955593587797618 15119646 104 18343305838548297313 15328684 2 17274554126728186931 15483637 11 18122063375322312298 15510794 2 18259988189840116659 15876981 60 8394276489991469956 19427546 62 18193838365640489512 20281389 69 10303821981950302793 20609170 109 15727788485150736794 20645477 70 18334574617108228144 21197605 99 18413110584605919030 33532 11 18412824703371921125 59755656 215 17966968322766011465 6025842 7 18410577310496024636 6441014 3 17403174794903637534 > 414.56 22.57 4.23 0.67 51.3 2.82 0 2.96 -2.02 -8.46 0.18 -0.09 0.02 0.41 > 765.803 > 260.5 > 2 5 10 $$$$