112733 -OEChem-09042104383D 48 48 0 0 0 0 0 0 0999 V2000 -3.3781 0.5669 0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1101 1.9503 -1.5568 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2066 0.9266 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 2.1706 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6653 1.2752 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 1.8203 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 0.0600 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0408 3.0573 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 0.4046 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4941 2.7145 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9454 -0.8214 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0293 1.7255 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8841 -0.4674 -0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 -1.8316 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0539 -2.0549 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3758 -2.6321 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3911 -1.6780 1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -2.8382 -0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0149 -1.8841 1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 -2.4642 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1394 0.4654 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8525 0.1917 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4033 2.6391 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 2.9045 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0229 2.0082 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 1.7581 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4689 1.0655 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2355 1.3737 1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2302 -0.6817 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5507 -0.4120 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 3.4968 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6967 3.8155 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1122 0.8238 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4155 1.1710 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5856 2.3101 1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1226 3.6106 0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6225 -1.5981 -1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -0.5549 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9298 -1.2415 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4715 -0.3949 -1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9720 -0.3547 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9957 -2.6238 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9863 -1.9225 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 -2.9243 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 -1.2241 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5424 -3.2883 -1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5153 -1.5908 2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 -2.6222 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 17 19 2 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 M END > 112733 > 1.2 > 1 74 79 51 118 124 13 41 77 85 55 64 9 87 4 150 54 50 62 110 69 128 98 26 32 56 19 18 99 29 131 90 14 105 143 65 81 21 60 88 7 114 117 137 129 121 112 93 20 12 102 52 45 66 53 109 44 134 106 17 122 11 58 86 141 103 75 71 16 120 15 151 70 89 149 5 35 94 148 67 111 34 92 127 140 37 38 27 22 10 100 61 30 6 108 80 28 8 135 144 82 42 76 78 146 40 2 25 68 23 107 125 97 48 83 3 36 115 46 39 24 126 33 49 104 119 31 63 133 59 116 145 72 73 101 132 113 47 57 142 138 84 123 96 95 147 91 43 139 130 136 > 17 1 -0.43 10 0.06 12 0.66 13 0.28 14 0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 > 12 > 3 1 11 hydrophobe 1 2 acceptor 6 15 16 17 18 19 20 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001B85D00000001 > 18.8258 > 15.223 > 10693767 8 17410474899535219247 11458722 379 18408882957753434721 13402501 40 18341897419433705645 13941206 138 17967533450336794226 1420 336 17689706889498312899 14251740 79 18410577279818914792 14251751 93 18408599266673806496 14251757 17 18130236951921551214 14251757 5 18192163804966692222 14931854 50 18337094692904506653 15322534 239 18260551113243421978 16752209 62 18408881871727998354 17492 54 18263063471416024221 19930381 70 16753524518162020659 20775438 99 16474545364406677943 21236236 1 18411422808861408248 23559900 14 18341887545953596384 5282940 2 18043241345416053162 559249 180 18334854983951234194 59755656 215 18411417293801647135 6138700 20 18411418440668801599 6437827 68 18339924802002398022 > 399.85 10.57 4.17 1.05 23.34 0.31 0.03 0.15 -2.39 -3.29 0.01 -0.57 -0.27 0.21 > 782.044 > 240.3 > 2 5 10 $$$$