70238758 -OEChem-04262402043D 74 79 0 1 0 0 0 0 0999 V2000 4.2008 -1.3137 4.0123 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0232 2.8875 1.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3225 -0.3397 -0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 2.4152 -1.8770 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3327 0.5089 1.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8190 -2.6378 -1.6826 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7356 -5.0461 -1.6715 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1465 -0.0942 0.0625 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7315 -1.1520 -1.3779 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8161 1.9907 -0.3306 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1741 1.2713 0.6413 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6576 3.1093 -0.7714 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7245 2.6481 -1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2394 3.7819 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 1.1479 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 1.0637 0.0356 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5194 1.8610 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5658 3.8526 -2.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6419 1.6114 -1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0491 2.0119 -2.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9624 -0.1888 0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0118 -0.8353 -0.1368 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4485 1.6555 1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9026 1.3881 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9272 0.6695 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1187 0.9755 1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7768 1.8715 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2465 0.0737 1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8984 0.9879 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8151 1.0147 0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 -0.9200 1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9584 -2.3569 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0123 0.8924 2.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 -0.3816 2.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8345 -3.1171 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9451 -0.2969 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0101 -3.0320 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 -4.4923 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0386 -4.4372 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 -5.1833 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3859 -3.8652 -2.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 3.8491 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8572 4.6500 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4297 4.1637 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2685 1.3801 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9308 4.6689 -2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 4.2425 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2352 3.5714 -3.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 1.9938 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1781 0.6557 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3746 1.3073 -1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3436 2.7052 -3.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5154 1.0890 -2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7945 1.7463 -3.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 -0.5738 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 0.8281 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0181 2.4626 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4365 1.6044 0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6100 0.5011 2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5201 1.9322 2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1721 2.8511 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0434 2.0456 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8394 -0.9173 0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9783 -0.0760 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3853 1.4843 -1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4580 0.0601 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1898 -1.9363 2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8247 1.3038 3.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7001 -2.4874 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7813 -4.9458 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8265 -6.2668 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 -3.9004 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3068 -3.8674 -3.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8280 -0.7180 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 14 1 0 0 0 0 2 23 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 17 2 0 0 0 0 5 30 2 0 0 0 0 6 35 1 0 0 0 0 6 41 1 0 0 0 0 7 38 1 0 0 0 0 7 41 1 0 0 0 0 8 36 1 0 0 0 0 8 74 1 0 0 0 0 9 36 2 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 22 55 1 0 0 0 0 23 33 2 0 0 0 0 24 30 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 25 36 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 29 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 31 34 2 0 0 0 0 31 67 1 0 0 0 0 32 35 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 35 38 1 0 0 0 0 37 39 2 0 0 0 0 37 69 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 41 72 1 0 0 0 0 41 73 1 0 0 0 0 M END > 70238758 > 1 > 1 88 72 64 35 120 114 50 81 105 107 126 49 82 22 16 127 95 118 111 67 97 100 128 96 73 53 130 123 52 83 94 113 6 70 42 77 55 119 32 25 121 51 112 78 108 91 36 38 92 27 84 58 59 47 61 15 124 43 71 90 129 76 104 62 110 75 115 26 57 116 39 40 60 12 93 102 30 56 86 24 68 34 125 14 23 117 99 98 54 66 87 5 74 63 41 21 109 69 31 45 89 7 80 3 18 85 65 28 46 79 122 4 101 29 103 33 9 8 10 11 19 37 106 2 48 44 13 20 17 > 41 1 -0.18 10 -0.48 11 -0.66 12 0.3 14 0.28 15 0.12 16 0.34 17 0.57 2 -0.36 21 -0.14 22 0.57 23 0.08 24 0.06 25 0.06 26 0.3 27 0.3 3 -0.56 30 0.57 31 -0.15 32 -0.14 33 -0.15 34 0.18 35 0.08 36 0.66 37 -0.15 38 0.08 39 -0.15 4 -0.57 40 -0.15 41 0.56 5 -0.57 6 -0.36 67 0.15 68 0.15 69 0.15 7 -0.36 70 0.15 71 0.15 74 0.5 8 -0.65 9 -0.57 > 9 > 16 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 36 anion 4 13 18 19 20 hydrophobe 5 6 7 35 38 41 rings 6 11 25 26 27 28 29 rings 6 15 21 23 31 33 34 rings 6 2 10 12 14 15 23 rings 6 32 35 37 38 39 40 rings 7 3 10 15 16 17 21 22 rings > 41 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 042FC22600000001 > 143.2052 > 81.471 > 10169797 241 17895487925298924881 11181472 205 18340211792197853257 11443803 9 18263645233558797576 11719270 70 18408881858943439881 11763715 3 17416134875702709683 12660671 118 17967817124684568660 12788726 201 17110450143603179468 13636023 51 17385721417705989297 13692114 37 18269832184781203670 14918310 93 17676210169471765972 15082195 135 18411427202402481591 15297060 5 18129105687484362048 15324884 4 17691099571288242660 15705408 1 18048907132949589845 15815584 197 17685179834938968826 19319366 153 18201709683240973935 1979834 28 18340195315457555297 20505436 4 17824262825004738424 20775438 99 18410008854141647087 22149856 69 18273221890058534971 23559900 14 18191316978991644505 24204213 148 17986936618095183015 3044373 193 17458341957940421673 3103668 31 17689447404791925679 9831232 110 18265332803650260799 > 788.71 15.46 6.32 2.78 50.35 8.05 1.29 -6.58 0.02 -9.8 -3.96 -4.82 0.21 -0.77 > 1722.709 > 426.2 > 2 5 10 $$$$