71499948 -OEChem-04252406463D 62 64 0 1 0 0 0 0 0999 V2000 1.4240 -2.5647 -0.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5457 2.0621 2.2753 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 -1.1859 -1.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4989 2.2361 -0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9584 -0.4090 1.9068 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6508 0.3896 1.0816 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7019 1.6488 0.8575 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 -1.7358 0.5241 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6304 -1.1659 1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 -3.1807 1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 0.3294 1.3451 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6318 -0.8455 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3865 -4.1409 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5149 1.0034 1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8027 -3.7508 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3145 -1.7779 -0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6939 -1.2239 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9239 0.8541 2.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8605 -2.4725 -1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9204 1.1124 1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2995 0.6004 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 2.0271 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1902 -2.6927 -1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3752 2.7302 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9753 1.6741 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 1.0443 -1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2354 3.4154 -1.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5167 3.0820 -1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9314 1.7746 -2.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9267 1.1622 -3.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 -1.6770 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 -1.3527 2.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3059 -3.1250 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2373 -3.6690 1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0585 0.5636 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -5.1269 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7757 -4.2763 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4323 -3.6668 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2249 -4.5658 -0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5571 -0.5746 -0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 0.3894 3.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 1.9326 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8578 -2.4252 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1644 -2.5021 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8779 1.7325 2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7446 0.4116 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0771 2.4362 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0396 -3.3491 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5689 -1.7150 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5822 -3.1418 -2.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2948 2.7523 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2863 2.7218 0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7150 1.1422 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6017 -0.0066 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 1.0540 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9566 4.0702 -2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4963 3.3483 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2094 2.8323 -2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9142 1.7323 -1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6293 0.1099 -3.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2209 1.6945 -4.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9188 1.2242 -3.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 23 1 0 0 0 0 2 14 2 0 0 0 0 3 16 2 0 0 0 0 4 22 1 0 0 0 0 4 28 1 0 0 0 0 5 21 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 11 35 1 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 22 24 2 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 29 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 M END > 71499948 > 1 > 1 21 175 170 125 53 118 46 172 123 54 105 171 114 130 120 19 153 124 72 61 96 39 49 18 22 92 94 180 155 164 133 159 104 63 90 137 156 176 85 99 151 12 80 141 178 173 77 185 75 179 107 64 126 11 142 184 110 89 102 5 139 91 6 177 86 58 10 83 134 37 32 16 129 70 160 149 116 52 88 4 112 113 174 157 35 101 34 154 131 20 115 78 9 68 181 65 60 150 55 42 74 43 51 152 158 132 27 38 82 3 41 50 95 136 182 87 30 127 167 147 97 138 84 62 144 33 98 56 79 17 119 169 161 66 23 140 29 145 111 28 93 57 44 100 165 163 106 146 25 2 183 128 59 14 40 148 103 24 108 166 162 45 109 81 76 69 7 121 26 31 122 117 135 36 15 48 67 47 71 143 168 13 8 73 > 28 1 -0.43 11 0.06 12 -0.03 14 0.57 16 0.66 17 -0.29 18 0.06 19 0.14 2 -0.57 20 0.48 21 0.57 22 -0.04 23 0.28 24 -0.15 25 0.3 27 -0.15 28 -0.01 3 -0.57 4 -0.28 40 0.15 47 0.37 5 -0.57 51 0.15 56 0.15 57 0.15 6 -0.47 7 -0.73 8 0.2 > 11.4 > 9 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 7 donor 5 4 22 24 27 28 rings 6 6 8 9 11 12 14 rings 7 8 10 12 13 15 17 19 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 044300AC00000001 > 55.817 > 45.678 > 105312 117 18412257329080510640 11578080 2 18338246955130590725 12156800 1 18340486776544576333 12788726 201 18043808895168704011 13149001 5 17986966136925294959 13383661 66 16411792851464261199 133893 2 17837219177108442593 13617811 41 18119812658251608823 14251757 17 17275389819599480132 15163728 17 18189062992628830857 15664445 248 16966888022244233545 21285901 2 17484226818798332823 21641784 216 18263359364476492063 22182313 1 17489304234825920266 22907989 373 18268705198126354717 23559900 14 17987239920085401622 23566358 2 17987500560201476959 3388396 114 17176886986918867332 340366 18 18190172404693606194 59755656 215 18060701723573079571 6287921 2 17686053894996243693 6669772 16 18056460769306161963 > 578.08 8.57 5 2.65 7.24 2.06 0.74 -7.66 3.52 -6.07 2.13 3 -1.02 0.22 > 1205.431 > 323.8 > 2 5 10 $$$$