71523695 -OEChem-04172423593D 77 82 0 1 0 0 0 0 0999 V2000 -0.0352 0.7477 1.5473 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8585 1.1914 0.5302 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3886 2.8164 0.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8282 -0.2070 -1.3125 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2449 1.3223 -0.4814 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2747 -2.2248 -0.7692 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8001 1.1447 -0.7154 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0256 0.0607 -1.4499 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8866 2.5075 -1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1836 3.3912 -0.8165 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0867 1.5078 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7463 -0.4503 -2.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 0.6911 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 -1.0590 -2.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4011 0.4941 -1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2388 3.4326 1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 4.8438 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2306 -0.5680 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4496 3.8873 2.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3876 5.1562 2.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5218 0.2668 -0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8272 5.5679 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 5.0849 1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3864 -1.8108 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 1.0560 -3.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8440 -1.0092 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8583 -2.1853 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 -1.2427 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0147 -3.4108 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9416 -2.6527 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9207 -3.2379 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2628 1.1000 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6407 -0.1450 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7627 -3.4864 1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4565 -3.7976 0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6784 -4.6163 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5327 -4.8668 1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5055 -5.4212 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0925 -3.8787 2.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 -0.7894 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 2.4437 -2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8798 2.9536 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1379 3.2875 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 0.3503 -3.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1754 -1.2090 -3.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 -1.9958 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6681 -1.2970 -3.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9525 2.6666 1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8151 4.2535 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 5.3782 -1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7673 0.2711 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6668 -0.7233 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2054 3.0780 3.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1597 4.0786 3.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9373 5.3275 3.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2783 6.0195 2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 6.6273 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8309 4.0827 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 5.7433 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8548 -2.6582 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9277 -1.6368 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8308 1.2562 -3.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6056 1.3586 -3.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4032 -1.3370 0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3049 -2.3849 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 -2.3688 -1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5628 -3.2088 1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4724 -4.2598 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7973 1.9926 0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4685 -0.2538 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5680 -3.0689 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0051 -4.0411 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8782 -5.0488 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1635 -5.5119 2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3434 -6.4959 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5899 -3.6548 3.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1355 -4.1729 2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 5 21 2 0 0 0 0 5 32 1 0 0 0 0 6 26 1 0 0 0 0 6 31 1 0 0 0 0 6 66 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 17 1 0 0 0 0 10 43 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 21 1 0 0 0 0 15 25 2 0 0 0 0 16 19 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 22 2 0 0 0 0 17 50 1 0 0 0 0 18 24 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 23 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 30 1 0 0 0 0 28 33 1 0 0 0 0 29 35 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 31 1 0 0 0 0 30 34 2 0 0 0 0 31 36 2 0 0 0 0 32 33 2 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 34 37 1 0 0 0 0 34 71 1 0 0 0 0 35 39 2 0 0 0 0 35 72 1 0 0 0 0 36 38 1 0 0 0 0 36 73 1 0 0 0 0 37 38 2 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 M END > 71523695 > 1.2 > 1 90 20 41 103 44 32 22 110 127 52 117 93 125 71 45 84 51 33 105 37 79 114 116 102 69 119 108 124 92 10 113 126 81 99 83 62 100 95 96 19 97 112 73 38 132 36 54 66 86 130 128 94 118 104 29 123 87 115 24 122 30 61 49 16 75 63 21 72 56 50 107 120 34 111 39 42 101 25 68 15 18 98 82 40 70 129 109 133 27 65 91 6 78 106 7 53 80 77 3 74 67 46 48 11 88 9 31 2 17 76 58 121 28 134 55 8 131 5 43 13 60 26 64 4 85 14 23 59 12 89 35 57 47 > 45 1 -0.57 10 0.44 11 0.57 13 0.57 14 0.3 15 -0.17 16 0.3 17 -0.29 18 0.3 2 -0.57 21 0.34 22 -0.29 23 0.14 25 -0.3 26 -0.15 29 0.14 3 -0.66 31 -0.15 32 0.16 33 -0.15 34 -0.15 35 -0.29 36 -0.15 37 -0.15 38 -0.15 39 -0.3 4 -0.66 5 -0.62 50 0.15 57 0.15 6 0.03 62 0.15 63 0.15 66 0.27 69 0.15 7 0.12 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 0.14 > 8.8 > 13 1 1 acceptor 1 2 acceptor 1 25 hydrophobe 1 39 hydrophobe 1 5 acceptor 1 6 cation 1 6 donor 4 24 27 29 35 hydrophobe 5 3 7 9 10 11 rings 5 6 26 28 30 31 rings 6 30 31 34 36 37 38 rings 6 4 7 8 12 13 14 rings 6 5 21 26 28 32 33 rings > 39 > 3 > 0 > 1 > 0 > 0 > 1 > 2 > 04435D6F00000001 > 96.6121 > 66.163 > 10074138 170 18054796074621357472 10305334 12 16829234080148007566 10930396 42 18055616348881364106 11093857 51 17104260953721241798 11136131 41 17835797878151625754 11456790 92 18339660966751499177 11534866 41 16896529182794580443 11578080 2 17826498158040217429 12202916 173 18129651990334565367 12633046 712 18335416932634074343 14068700 675 18187367597897706378 14705955 166 17557695876919051378 14863182 85 17038111074472126725 14955137 171 17772208649773170044 15320294 125 17969226624823287214 15439362 3 16245741899624749108 15911013 46 18046070625037052555 19315092 285 17411637083135906235 21033648 29 16773531974991745863 22393880 68 10810162530921553437 22956985 138 18120934172880089156 23559900 14 18192433198369217413 25019877 29 12190918250947082358 32027 91 18264202690033035871 4353968 344 7919236408317378656 4616759 239 18049979153467909634 463206 1 18187374237226433026 484985 159 18043808684863051878 56638632 33 18338523052813839449 57527452 28 17824834334632788913 6442390 28 16829256667412392605 6679774 75 17617648205003695432 > 770.94 12.06 9.37 2.43 25.02 2.88 -0.31 -27.07 6.87 -0.57 6.65 0.59 1.49 -0.51 > 1676.95 > 416.8 > 2 5 10 $$$$