10356687 -OEChem-05072417493D 52 51 0 1 0 0 0 0 0999 V2000 -7.1640 0.1939 0.8917 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9910 -0.7625 -0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1817 1.3128 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 2.1518 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4780 1.5406 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 1.9047 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 0.6702 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 2.7876 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9162 0.8502 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -2.2797 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 -2.6178 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2196 -2.0881 0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7369 2.5259 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 -2.8878 -1.0501 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6379 1.6049 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4770 0.7218 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6669 -1.7770 0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2355 -0.5651 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0486 0.0065 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4605 -3.2928 -0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3513 1.5445 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9111 0.2512 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 1.9320 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 3.2146 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7626 2.5979 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3129 1.3061 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5652 0.8475 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 2.0841 -1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7859 0.9135 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3171 -0.3852 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 2.6741 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 3.8424 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2271 1.9001 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7526 0.5749 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7105 -3.0879 -0.9200 H 1 0 0 0 0 0 0 0 0 0 0 0 2.3131 -1.3719 -0.9080 H 1 0 0 0 0 0 0 0 0 0 0 0 0.8965 -3.5029 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4744 -1.7937 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2033 -3.0129 1.5198 H 1 0 0 0 0 0 0 0 0 0 0 0 2.7839 -1.3335 1.5914 H 1 0 0 0 0 0 0 0 0 0 0 0 3.9334 3.1240 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 -1.9896 -1.6762 H 1 0 0 0 0 0 0 0 0 0 0 0 0.3678 -3.6830 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5505 1.5207 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4242 0.5500 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9058 1.2447 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 -2.6426 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3044 -0.5057 0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 -4.2190 -0.0492 H 1 0 0 0 0 0 0 0 0 0 0 0 -2.0880 -3.4564 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9252 -2.5128 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9139 -0.3540 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 52 1 0 0 0 0 2 19 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 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 13 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 19 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 41 1 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 M ISO 6 35 2 36 2 39 2 40 2 42 2 49 2 M END > 10356687 > 1.4 > 1 40 17 23 89 11 4 38 22 47 50 3 70 43 73 64 65 31 35 53 2 67 58 25 83 78 45 30 28 82 12 52 68 41 15 55 24 62 71 72 8 42 18 84 27 59 54 88 66 6 10 51 85 32 77 20 60 57 16 76 37 13 39 19 44 75 80 46 9 63 86 34 69 14 49 87 61 94 81 7 93 48 90 74 79 91 56 5 26 21 36 92 33 29 > 16 1 -0.65 12 0.14 13 -0.29 15 -0.29 16 0.28 17 -0.29 18 -0.29 19 0.66 2 -0.57 41 0.15 44 0.15 47 0.15 48 0.15 52 0.5 8 0.14 9 0.06 > 14 > 5 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 19 anion 5 10 11 12 14 17 hydrophobe > 20 > 0 > 1 > 2 > 0 > 6 > 1 > 1 > 009E07CF00000001 > 5.0719 > 25.429 > 12596602 18 17489588952366036704 13111901 25 18270966860319517035 13533116 47 18410576201508343056 1361 2 18409731746481174506 14251740 57 18058737892594547798 15119646 104 18411139117776765321 16760501 71 18410013251765703603 20028762 73 18272932691808122334 20554085 129 15410898423528885989 20645477 70 18113335306450833888 21197605 99 18337397144333153147 21304303 282 16598753894862537020 21304303 94 18267045945903716660 338550 245 18263644120523412588 3680242 22 18410857646277409258 373842 8 18336548338900480011 5283384 97 18409160009035253709 > 399.85 14.71 4.22 0.96 22.08 2.02 -0.02 -1.58 3.19 -3.43 -0.95 -0.11 0.18 -1.73 > 739.206 > 250.4 > 2 5 10 $$$$