67595282 -OEChem-04252407473D 81 84 0 1 0 0 0 0 0999 V2000 3.0725 0.3714 -2.6234 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5473 -1.0318 -0.4582 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1637 1.9160 -0.1488 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6862 3.1587 -0.1594 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 -1.2741 -1.0195 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1841 1.5362 -0.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7696 0.1936 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1486 -1.1334 -0.2197 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9418 0.6380 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2576 1.2421 0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 2.3108 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2997 2.7347 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4008 -1.1039 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6854 -2.2869 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5592 2.3250 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8835 1.3849 1.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 -0.0705 -1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9597 3.5201 1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 2.5889 2.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1791 3.6385 2.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1494 -1.8998 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 -0.2834 -1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 -2.0252 1.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7451 -3.5857 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2948 -2.0894 -1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5427 -1.8751 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4391 -0.2588 -1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1876 -1.0547 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 -3.0622 2.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -4.6230 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7312 3.1418 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2272 2.7095 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6507 -4.3612 2.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7326 -1.6334 -1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1225 -3.5597 -1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1585 0.1871 -0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5287 0.2960 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7668 1.4183 -1.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2188 1.9009 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -1.4400 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 3.7859 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 2.6474 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3494 2.4687 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7851 1.2579 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6015 0.5871 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6600 4.3445 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9625 2.7024 2.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3561 4.5637 2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 -2.5427 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4762 0.3313 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 -1.5471 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0652 -1.0287 2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4188 -3.8036 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0503 -1.9612 -2.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1214 -2.4939 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8998 0.3714 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 -2.8591 3.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2749 -5.6340 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1181 2.1318 1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5682 3.7857 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3498 3.5390 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0599 3.3540 -1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5987 1.6798 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4869 2.7762 -2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0263 -5.1687 2.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0183 -1.7052 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8586 -0.5897 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4293 -2.2416 -2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 -3.7359 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1051 -3.8951 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 -4.1862 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5654 1.0593 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2353 0.1668 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1391 -0.5896 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3673 0.2689 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0010 1.2360 -2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2562 2.3570 -2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5121 0.6166 -2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7800 2.0546 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9976 1.1338 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6934 2.8480 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 28 1 0 0 0 0 2 36 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 15 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 17 1 0 0 0 0 5 25 1 0 0 0 0 5 51 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 40 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 18 2 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 43 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 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 22 27 2 0 0 0 0 22 50 1 0 0 0 0 23 29 1 0 0 0 0 23 52 1 0 0 0 0 24 30 2 0 0 0 0 24 53 1 0 0 0 0 25 34 1 0 0 0 0 25 35 1 0 0 0 0 25 54 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 29 33 2 0 0 0 0 29 57 1 0 0 0 0 30 33 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 37 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 M END > 67595282 > 1.2 > 2 60 89 158 111 125 66 36 45 149 75 59 103 107 105 10 47 140 6 57 27 23 53 71 122 9 164 163 25 159 32 8 56 144 138 148 118 55 63 154 129 128 94 70 121 136 37 42 157 124 113 160 145 108 61 119 1 87 161 81 150 67 153 126 97 169 115 152 142 13 143 134 4 29 130 31 139 120 26 7 20 141 17 102 137 18 28 101 48 132 146 90 40 135 104 69 11 74 24 83 96 62 109 156 30 165 68 22 44 39 106 155 21 123 35 91 50 5 46 43 41 110 12 99 127 116 14 3 95 33 38 80 93 86 19 114 151 58 64 51 76 100 170 88 34 117 52 98 166 72 131 73 162 77 15 167 92 133 84 85 79 168 147 82 54 16 49 112 65 78 > 50 1 -0.57 11 -0.15 12 0.26 13 -0.14 14 -0.14 15 0.27 16 -0.15 17 0.71 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.3 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 0.05 30 -0.15 31 0.27 32 0.27 33 -0.15 36 0.28 37 0.27 38 0.27 39 0.27 4 -0.81 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.37 52 0.15 53 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.81 65 0.15 7 -0.18 8 0.47 9 -0.24 > 13 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 1 6 cation 3 25 34 35 hydrophobe 5 3 7 9 10 11 rings 6 10 11 16 18 19 20 rings 6 13 21 22 26 27 28 rings 6 14 23 24 29 30 33 rings > 39 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 04076C1200000002 > 115.5242 > 55.913 > 10165383 225 18189328134303357333 10675989 125 18410576197365888512 10721379 63 18042118774061573643 10816530 90 18410006615798209419 10906281 52 17983599656139372752 11135609 187 18341053042228703436 12293681 160 18271812383769169304 12597179 24 18265895955398832870 12788726 201 18125723383849367795 13140716 1 18054820354293040936 13878862 14 18118374326013360949 140371 6 18124332742258834128 14400156 260 18271815562519936553 15324884 4 16104735739526682226 15351339 4 18342175553095237224 21033648 29 17968384557908828614 21927370 108 17757534275267579122 3380486 145 17763491777876313442 3633792 109 18335426768351794252 376196 1 17412164835763291169 4058900 60 18261958543728993257 513532 50 17774987017082886315 5265222 85 17612041773622414068 57527295 17 18199461250154531335 57527452 28 17385994045804399154 6086070 43 18272087193969485875 6669772 16 18337952411070305078 > 770.94 17.56 5.79 2.26 42.53 2.13 0.58 -13.96 -10.5 -8.29 3.36 -1.3 0.52 0.46 > 1636.931 > 434.6 > 2 5 10 $$$$