24980898 -OEChem-04252405493D 73 75 0 1 0 0 0 0 0999 V2000 -3.0794 -1.5160 0.7682 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 3.2127 -0.9757 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1606 1.0458 2.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6137 -3.4528 1.4495 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4149 -2.2964 -0.4191 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7402 -2.2345 1.9926 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8419 1.5543 -0.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2746 -2.0836 -0.4131 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3866 -1.2099 1.7747 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3850 -0.4147 1.0932 N 0 0 1 0 0 0 0 0 0 0 0 0 2.9173 -0.6023 -2.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0462 2.3320 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6011 3.0838 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0324 0.2644 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0730 -0.7942 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3179 -3.2254 -1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9286 -3.6582 -1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5371 2.0715 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5513 4.0564 0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8863 3.8404 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 0.0919 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 1.1929 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4372 -2.3342 0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 -4.0517 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 -0.4726 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 1.1424 1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1913 0.4107 -1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1428 0.3097 1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2632 -0.4221 -0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4486 0.1793 2.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3733 -4.4204 -1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7639 0.4551 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8600 0.6505 2.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0600 1.6376 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8320 0.1092 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4241 2.4743 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1961 0.9457 -1.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4921 2.1283 -2.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7802 3.0461 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8075 1.6613 -1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 2.3768 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9633 -2.9911 -2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8016 -4.0743 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0327 -4.5120 -2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4425 -2.8615 -2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9763 4.6616 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 4.7481 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 3.5431 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7081 4.5926 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6541 3.1510 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2874 4.3505 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 -3.2223 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4565 -4.8983 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5014 -1.3645 2.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3836 1.7495 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1629 0.4490 -2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 0.3358 -2.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9673 -1.3735 -2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4892 0.2750 2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 -1.0155 -1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1899 -0.5779 3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7478 1.0121 2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 -5.2811 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0106 -4.6807 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -3.5860 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1498 1.4971 2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5869 -0.1537 2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9402 0.9791 3.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2444 1.9501 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3866 -0.8100 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8800 3.3983 -1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0280 0.6765 -2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7767 2.7804 -2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 1 25 1 0 0 0 0 2 18 2 0 0 0 0 3 21 2 0 0 0 0 4 23 2 0 0 0 0 7 12 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 16 1 0 0 0 0 8 23 1 0 0 0 0 9 21 1 0 0 0 0 9 23 1 0 0 0 0 9 54 1 0 0 0 0 10 30 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 57 1 0 0 0 0 11 58 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 24 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 22 1 0 0 0 0 19 46 1 0 0 0 0 19 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 22 26 2 0 0 0 0 22 27 1 0 0 0 0 24 31 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 27 56 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 33 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 36 1 0 0 0 0 34 69 1 0 0 0 0 35 37 2 0 0 0 0 35 70 1 0 0 0 0 36 38 2 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 M END > 24980898 > 1.2 > 1 130 8 126 140 70 67 55 57 76 141 120 123 40 37 101 51 49 75 90 132 113 82 61 62 87 74 122 125 95 116 111 102 11 143 59 109 137 30 42 94 85 14 41 138 129 88 69 128 32 25 19 53 103 43 98 16 83 78 136 100 117 54 13 33 115 79 3 21 65 104 35 119 105 9 24 68 81 4 112 45 108 22 96 121 86 58 114 71 84 139 10 18 23 48 92 134 93 50 20 80 73 72 66 110 106 28 34 39 77 89 64 91 15 38 56 17 27 44 26 36 135 127 60 47 52 107 2 124 63 12 131 97 142 5 7 46 133 99 6 31 29 118 > 43 1 1.45 10 -0.69 11 -0.9 12 0.3 14 0.12 15 0.21 16 0.3 18 0.54 2 -0.57 21 0.62 22 0.09 23 0.69 25 -0.01 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.36 32 0.2 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.57 5 -0.65 54 0.37 55 0.15 56 0.15 57 0.4 58 0.4 59 0.15 6 -0.65 60 0.15 69 0.15 7 -0.47 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.47 9 -0.49 > 12 > 13 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 3 13 19 20 hydrophobe 6 22 25 26 27 28 29 rings 6 32 34 35 36 37 38 rings 6 8 9 14 15 21 23 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 017D2DA200000001 > 120.9355 > 65.991 > 10675989 125 18339641123127248261 11135926 11 18342749537035873760 12422481 6 18115008806208407864 13583140 156 18197779002007108505 13636023 51 18261098669775246880 13782708 43 18040729043847879371 17349148 13 17418376866101259693 20775530 9 17479473243596183950 21033648 144 18335988670327764409 21033648 29 17979620553750518144 22889206 1 18187070742458460762 23559900 14 18340491053989039566 38695281 34 18268148832990774924 4403749 210 17978783838106912008 460360 51 17894918399629442121 > 731.62 13.3 5.32 2.24 12.64 2.68 0.7 -8.62 0.17 -7.99 -1.43 2.2 0.19 1.72 > 1527.272 > 415.2 > 2 5 10 $$$$