637195 -OEChem-06052402393D 66 65 0 1 0 0 0 0 0999 V2000 2.7781 -2.8018 -0.6156 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 -1.2120 -0.3173 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6938 3.1274 0.3583 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9577 2.2403 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4223 -0.5630 -0.0775 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1955 1.5382 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4387 0.6373 -1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4047 2.2989 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1643 -1.4358 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8727 3.1111 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 2.2238 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7732 4.2844 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0679 -2.6053 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7128 -1.3699 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4581 2.9271 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7797 -3.4119 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7227 4.0927 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 1.9564 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4501 -2.6908 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2472 -2.1844 2.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 -2.5187 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 -1.8511 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 -2.3450 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9997 -3.4478 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 3.5685 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8353 2.8540 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8801 1.4917 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4266 -0.1776 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3416 2.2985 -1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3185 0.9624 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3188 1.2577 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5728 0.2612 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4308 1.4508 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 1.8784 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1353 -1.8205 -1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2757 -0.8110 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 3.9220 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8345 3.5644 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 1.3828 1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1551 1.7855 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0159 5.0447 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7485 4.7801 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6220 3.9407 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9162 -3.2854 0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1106 -2.2310 1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8284 -2.1299 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5912 -0.7179 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7268 -1.8705 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 3.3460 1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8224 -3.8494 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 -4.2697 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9761 4.8839 -0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7015 4.5428 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7106 3.7596 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5649 2.4666 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 1.1416 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 1.5208 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 -1.3135 2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 -2.9635 2.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7827 -1.8975 2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1859 -2.9166 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7923 -1.0285 -0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 -1.4372 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 -4.2735 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0276 -3.0740 -0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7623 -3.7872 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 23 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 16 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 49 1 0 0 0 0 16 19 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 22 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 24 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 M END > 637195 > 1.4 > 1 22 150 42 90 40 69 13 110 122 114 5 16 117 127 146 24 145 102 137 124 96 71 95 140 92 98 113 47 80 31 39 26 93 83 119 85 62 43 30 118 135 88 55 89 49 148 57 74 82 125 105 23 32 2 7 129 141 56 28 46 133 131 37 138 44 50 72 70 19 52 109 81 128 100 84 33 107 99 147 8 76 38 78 64 132 91 121 126 35 18 134 17 67 66 20 115 14 59 139 103 45 94 111 25 97 3 29 112 144 53 101 65 6 86 87 15 11 108 75 36 104 48 79 54 21 4 116 120 58 61 51 41 63 27 149 142 130 123 143 12 136 68 106 73 77 9 10 34 60 > 10 1 -0.43 16 0.14 19 -0.28 2 -0.57 20 0.14 21 -0.29 22 0.42 23 0.66 24 0.06 61 0.15 > 15 > 5 1 12 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 20 hydrophobe 3 15 17 18 hydrophobe > 24 > 2 > 0 > 1 > 0 > 0 > 1 > 1 > 0009B90B00000001 > 23.9473 > 25.374 > 10864689 126 17618786856182603428 1100329 8 18124320402094833345 13402501 40 18193837278527752425 14251757 17 18410290319899876842 14251764 38 18410290324279136160 144659 178 18335145323208493356 14466204 15 17906732862370266616 14647877 51 18412544306110183360 20642791 35 18265607698700124301 20721686 56 18410012181986414371 20764821 26 18337680835327806772 21344244 246 18197203966559295575 23559900 14 18268978813529561789 238918 7 18127400379552123176 325973 47 18411419518547447684 373842 8 18411410714444486586 463206 1 18050856511611206508 532947 4 18337379553022269303 59755656 215 18339081613168259772 6433294 58 18412263965021007436 > 482.17 10.72 7.15 1.1 1.45 2.35 0.26 -2.3 -2.48 5.11 -0.22 -0.05 -0.48 2.46 > 897.971 > 302.5 > 2 5 10 $$$$