5312973 -OEChem-10101911183D 56 55 0 1 0 0 0 0 0999 V2000 4.9581 -3.1352 -0.3586 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0039 -3.2069 0.9985 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5669 1.7504 -0.7414 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 3.7261 0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4014 0.5835 -1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 -0.7965 -0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2865 1.2807 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 -1.8717 -0.2077 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6133 1.6134 1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4458 2.3758 2.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9103 -2.0160 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2971 2.6950 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8644 3.1531 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4351 -0.8869 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5077 -2.0925 0.2526 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8218 -1.8627 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7145 1.5033 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7873 2.1202 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0131 0.3081 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0663 -1.9146 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4552 -2.0223 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9791 -2.0686 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6314 -1.8682 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 2.6324 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9830 1.2321 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 0.5155 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1923 -1.1313 -2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0964 -0.7206 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6704 0.6758 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7363 2.2181 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3295 -1.6302 0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1623 0.6887 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2351 2.2073 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4227 2.5845 2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8585 1.7950 3.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9367 3.3301 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7918 -2.2806 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9871 3.5186 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3918 2.4878 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6702 4.0693 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7882 3.4359 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4600 -1.1597 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4767 -0.6476 1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0273 -3.3308 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5493 -2.3822 -0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 -1.6044 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7691 1.6399 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8497 1.8483 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9280 1.2205 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9652 0.1747 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9229 -1.6328 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3284 -2.2993 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1024 -2.3508 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5159 -1.5918 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9130 -3.3787 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4672 2.0966 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 44 1 0 0 0 0 2 15 1 0 0 0 0 2 55 1 0 0 0 0 3 24 1 0 0 0 0 3 56 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 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 16 2 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 18 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 20 1 0 0 0 0 15 45 1 0 0 0 0 16 21 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 47 1 0 0 0 0 18 24 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 2 0 0 0 0 20 51 1 0 0 0 0 21 23 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 M END > 5312973 > 1.4 > 1 78 61 91 94 96 15 38 70 60 5 9 23 85 72 11 37 33 80 83 18 39 88 51 101 95 62 47 87 67 35 79 13 76 74 57 22 43 71 17 84 42 4 82 19 21 41 90 69 28 2 46 29 50 93 65 27 63 40 30 53 81 89 86 52 68 58 24 77 75 64 48 98 55 25 10 56 73 20 44 14 100 92 6 32 45 103 12 99 3 34 54 59 102 7 8 97 49 16 26 66 36 31 > 29 1 -0.68 11 -0.29 12 0.14 14 0.14 15 0.42 16 -0.15 17 -0.29 18 0.06 19 -0.29 2 -0.68 20 -0.29 21 -0.15 22 -0.15 23 -0.15 24 0.66 3 -0.65 37 0.15 4 -0.57 44 0.4 46 0.15 47 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 56 0.5 8 0.42 > 14 > 10 1 1 acceptor 1 1 donor 1 10 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 12 13 17 18 hydrophobe 4 5 6 7 9 hydrophobe > 24 > 0 > 2 > 4 > 0 > 0 > 1 > 1 > 005111CD00000001 > 14.5894 > 50.805 > 10864689 126 17905045846128962732 10939801 23 17903070372407487048 13402501 40 18411982472489764256 13561361 72 18335414660686330388 14739800 52 18261943064192553258 17844677 252 18335713718906158335 18336668 15 17967827011445914725 18608769 82 18410295800948014004 20721686 56 18408044031257277947 23559900 14 18125157126275665278 3014063 31 18410298020871015044 338550 245 18260277342884022588 469060 322 16950281793134118071 5047190 48 17619340348413116304 > 470.43 15.12 4.98 1.15 5.22 1.4 0.46 -0.35 3.02 -1.55 0.31 1.57 0.5 3.73 > 893.607 > 287.6 > 2 5 10 $$$$