16061058 -OEChem-04262409373D 51 50 0 1 0 0 0 0 0999 V2000 4.5331 -0.1695 1.5744 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2169 0.7319 -1.4339 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3497 -1.1141 -0.1142 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0261 1.5638 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1171 2.1359 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3479 1.4520 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4116 2.2382 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 0.8083 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5681 2.8351 0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7860 0.6660 0.4476 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8498 2.9288 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -0.0204 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8567 2.0411 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9227 0.7471 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0864 -0.4325 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2735 -1.4920 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9795 -1.7514 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8464 -1.9078 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 -2.7227 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6256 -3.5837 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2572 -4.9543 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1797 2.1943 -1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7391 0.5699 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1636 3.1291 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 1.4980 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1738 0.8651 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 2.4517 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2351 2.8554 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6927 1.2410 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6376 1.4018 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1344 -0.1819 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7112 2.2604 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2981 3.8469 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1620 1.6263 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9556 3.8166 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7195 2.2785 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1463 -1.0030 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8037 0.7873 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0704 0.6233 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9937 -0.4322 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9085 0.2953 -1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5861 -2.2649 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7234 -0.9363 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1244 -2.6480 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8564 -1.2958 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0224 -2.7679 -1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 -3.1020 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4485 -3.7021 0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3375 -4.8839 0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8192 -5.4772 -0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0901 -5.5697 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 37 1 0 0 0 0 2 12 1 0 0 0 0 2 41 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 M END > 16061058 > 1.4 > 1 19 30 35 72 15 64 39 83 96 10 40 7 69 74 98 107 78 73 66 105 20 71 8 26 95 79 88 91 57 67 63 99 58 14 23 49 55 52 89 76 21 102 28 87 13 29 45 114 22 53 2 50 42 5 100 59 108 18 61 82 112 65 106 34 101 62 9 93 6 36 77 17 37 38 113 80 81 41 70 47 24 60 25 97 27 110 16 103 43 111 51 68 90 11 85 104 33 12 84 75 3 92 54 31 44 48 109 32 86 56 4 46 94 > 23 1 -0.68 10 0.34 11 -0.29 12 0.66 13 -0.29 14 0.28 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 -0.29 2 -0.65 20 0.14 3 -0.57 35 0.15 36 0.15 37 0.4 40 0.15 41 0.5 42 0.15 45 0.15 46 0.15 9 0.14 > 13 > 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 3 2 3 12 anion > 21 > 1 > 0 > 3 > 0 > 0 > 1 > 1 > 00F5128200000001 > 8.3462 > 30.512 > 11014199 57 17832986426735247522 11200772 71 18117011064280254820 11524674 6 17846492604765311933 11756154 5 18044658835200867683 13402501 40 18273498974354887124 13941206 138 18261111850676801395 14251740 79 18202005421466614329 14251757 5 18337959003417115330 14866123 147 18411416224165366723 16719943 64 18410292510206863267 167882 2 17760640374974438021 17627616 140 18192711146624474499 19958102 18 18335976510922025876 23559900 14 18271235118827543361 338550 245 18335706009813466678 5265222 85 18409735075281977125 602551 16 18341043090599626856 6138700 20 18412542150548479255 6437827 68 18340488876725307670 9981440 41 18334863784250014539 > 414.56 14.31 5.16 0.96 21.32 5.89 -0.03 -3.75 1.82 -5.77 -0.76 0.68 0.08 -0.31 > 779.403 > 255.4 > 2 5 10 $$$$