12311285 -OEChem-03282411383D 52 51 0 0 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 3.7369 2.5259 -0.8615 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 -0.0554 -2.8878 -1.0501 C 0 0 0 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 -6.0486 0.0065 0.1406 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 -1.4605 -3.2928 -0.6321 C 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 -1.3513 1.5445 -1.4007 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 1.1210 2.0841 -1.6643 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 -3.3171 -0.3852 -0.0763 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 2.1912 3.8424 -0.2691 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 -4.7526 0.5749 1.7216 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 2.3131 -1.3719 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7105 -3.0879 -0.9200 H 0 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 3.9334 3.1240 -1.7472 H 1 0 0 0 0 0 0 0 0 0 0 0 3.2033 -3.0129 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7839 -1.3335 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 -1.9896 -1.6762 H 0 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 1 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 1 0 0 0 0 0 0 0 0 0 0 0 6.3044 -0.5057 0.3669 H 1 0 0 0 0 0 0 0 0 0 0 0 -1.4420 -4.2190 -0.0492 H 0 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 18 1 0 0 0 0 1 52 1 0 0 0 0 2 18 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 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 18 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 13 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 15 2 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 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 19 1 0 0 0 0 16 45 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 19 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 4 39 2 44 2 47 2 48 2 M END > 12311285 > 1.4 > 1 65 26 14 19 84 54 58 49 13 41 83 51 75 3 36 44 15 88 81 40 24 10 33 42 11 99 2 9 16 95 18 69 60 56 22 59 91 97 37 100 39 12 93 6 63 7 45 98 101 94 30 71 80 47 92 8 96 64 20 23 68 70 4 90 46 61 43 52 82 66 77 79 17 67 29 21 72 76 78 73 5 86 89 53 31 32 48 57 28 34 55 62 27 74 25 50 85 87 35 38 > 16 1 -0.65 12 -0.29 13 0.14 15 -0.29 16 0.28 17 -0.29 18 0.66 19 -0.29 2 -0.57 39 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 18 anion 5 10 11 13 14 17 hydrophobe > 20 > 0 > 0 > 2 > 0 > 4 > 1 > 1 > 00BBDAF500000001 > 5.0719 > 25.429 > 12596602 18 17489588952366036704 13111901 25 18270966856029817963 13533116 47 18410576201508343056 1361 2 18409731746475899754 14251740 57 18058737892594547798 15119646 104 18411139117776765321 16760501 71 18410013251765703603 20028762 73 18272651216841961182 20554085 129 15410898423528885989 20645477 70 18113616781427544536 21197605 99 18337115669356442491 21304303 282 16598753894862530524 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 $$$$