70280689 -OEChem-04182421323D 73 76 0 1 0 0 0 0 0999 V2000 -2.4014 -1.0017 0.1447 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 3.3172 -0.5144 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1283 -4.4733 1.7748 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3527 -4.1032 2.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8340 1.2398 -0.2385 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3404 0.0845 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2039 -1.0631 -1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7737 2.1166 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 1.5030 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9771 0.2219 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5439 0.8489 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2602 1.2618 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -2.1169 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3643 -0.9155 -0.9047 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9991 0.7023 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6412 -0.3455 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1536 1.5484 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0726 3.3838 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 2.0815 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0963 -2.7837 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5206 -0.5296 1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2987 1.4101 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5951 -2.3016 -1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7715 1.5187 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7350 -0.6698 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3417 -1.0535 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1198 0.8862 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0529 1.2620 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4299 2.7436 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3458 3.6843 0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2687 -0.2592 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0884 0.0582 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 1.7052 -0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0724 -0.7024 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3043 0.9446 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2882 -3.8270 1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 -2.6605 -2.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 -3.7161 -2.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1879 -0.7251 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 -1.5715 -2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 -0.5260 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4640 1.1878 -0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3465 0.9668 2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1894 2.3579 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0925 -2.8861 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8835 -1.6459 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0565 -0.2858 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9288 0.8155 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 4.1014 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4084 -2.0350 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6232 -3.2704 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0520 -1.0897 1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6634 2.3689 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6566 -3.0670 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5471 -2.3207 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6793 1.2645 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6666 2.6086 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9118 1.2035 2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6980 -0.9335 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9630 -1.1701 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7190 -1.0814 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9803 -2.0107 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5925 1.4485 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4380 3.0267 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5949 4.6416 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 -0.3002 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 2.6444 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 -1.6363 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2105 1.3782 -1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 -2.0245 -3.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9507 -3.9237 -3.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 -4.3857 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2546 -5.1639 2.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 31 1 0 0 0 0 2 19 2 0 0 0 0 3 36 1 0 0 0 0 3 73 1 0 0 0 0 4 36 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 13 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 42 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 20 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 47 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 26 2 0 0 0 0 16 27 1 0 0 0 0 17 29 2 0 0 0 0 17 48 1 0 0 0 0 18 30 2 0 0 0 0 18 49 1 0 0 0 0 19 28 1 0 0 0 0 20 36 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 26 1 0 0 0 0 21 52 1 0 0 0 0 22 27 2 0 0 0 0 22 53 1 0 0 0 0 23 37 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 34 1 0 0 0 0 32 66 1 0 0 0 0 33 35 2 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 37 38 2 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 M END > 70280689 > 1.2 > 23 56 36 42 121 77 94 30 84 45 22 104 7 83 108 81 49 13 92 74 91 3 25 48 99 9 112 53 41 123 95 88 16 89 69 60 6 118 103 111 79 98 76 14 58 2 120 61 57 113 122 10 24 66 15 40 116 18 125 4 29 109 54 39 114 31 35 97 75 51 64 117 87 5 28 17 106 34 110 105 46 37 33 20 71 8 85 68 72 82 101 90 126 119 65 55 100 107 102 11 12 93 115 73 32 52 27 80 1 26 96 70 47 59 50 63 124 44 78 19 38 62 43 67 86 21 > 51 1 -0.36 10 -0.15 12 0.14 14 0.42 15 -0.14 16 -0.14 17 -0.18 18 -0.11 19 0.57 2 -0.57 20 0.06 21 -0.15 22 -0.15 23 0.14 26 -0.15 27 -0.15 28 0.09 29 -0.15 3 -0.65 30 -0.15 31 0.08 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.66 37 -0.29 38 -0.3 4 -0.57 41 0.15 48 0.15 49 0.15 5 0.33 52 0.15 53 0.15 6 -0.33 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.18 70 0.15 71 0.15 72 0.15 73 0.5 8 -0.2 9 -0.09 > 13 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 38 hydrophobe 1 4 acceptor 1 5 cation 3 11 24 25 hydrophobe 3 3 4 36 anion 5 5 6 8 9 10 rings 6 15 16 21 22 26 27 rings 6 28 31 32 33 34 35 rings 6 5 8 17 18 29 30 rings > 38 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 043065F100000017 > 98.2269 > 61.056 > 10580692 12 18341617018257503784 10904742 90 18273500092069711869 11135926 11 18263911272396296438 12107183 9 18343585135776057533 12522641 24 18412262822633307032 14394314 77 18341893043057567188 14675020 138 18337661015303943680 14856354 85 17168428272346073771 15064986 96 18271538520255501519 15183329 4 18131353011747030253 15276724 80 18409161099957265589 15399244 5 17632574900126848729 1577012 14 18201717384191065517 15840311 113 18412552015603347669 16628084 112 18115304450023829790 16758388 162 18341890762704337385 19315958 150 18130514110102805452 20511986 3 17845647192250787596 20554085 129 16415195642479151127 21362857 166 12324231738033143288 21781055 127 17131561540282837035 24771293 8 18124022701650290892 4073 2 18265052629705554210 4093350 32 17988928877456017206 6086070 43 16486690389389080537 > 753.56 30.15 4.79 1.58 51.32 3.57 -0.18 -10.39 12.43 -11.53 1.08 0.11 1.92 -4 > 1611.38 > 416.2 > 2 5 10 $$$$