52466860 -OEChem-04242406303D 62 62 0 0 0 0 0 0 0999 V2000 2.1198 -1.8924 -1.4284 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0193 2.0850 -0.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0771 -2.3918 0.6099 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8840 0.2072 0.0938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 -0.1657 -0.1231 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7522 1.0455 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 -0.5736 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7878 2.3200 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7953 -1.5578 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5942 3.6287 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2637 -2.0127 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2345 3.6098 1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6977 4.8694 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1902 -0.7977 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5391 -2.7658 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 -0.8946 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5415 -0.3863 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4839 -1.2509 -0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8978 -0.8688 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8340 -1.8173 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3005 0.4411 -0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6393 0.8024 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1728 -1.4559 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5754 -0.1461 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9998 2.9918 -1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5827 -3.7071 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2849 0.6837 1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5293 1.0873 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8053 0.9454 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9637 0.3223 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4290 -1.0411 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7534 2.3737 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0334 2.2623 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.1094 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1489 -2.4451 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3782 3.6950 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4767 -2.6843 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0374 4.5728 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 2.8497 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 3.4180 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9226 4.8685 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6724 4.9070 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5876 5.7844 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1292 -0.1525 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2319 -1.1263 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9597 -0.1971 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5585 -3.1670 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8492 -3.6084 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4400 -2.1211 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 0.6785 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2975 -2.3170 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4669 -2.8206 0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 1.1502 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2404 3.1326 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 2.7001 -2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4789 3.9648 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1805 -4.1642 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8656 -3.7213 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4365 -4.3186 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1294 -0.0857 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7325 1.5910 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3509 0.9236 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 M END > 52466860 > 1 > 6 114 186 12 167 26 161 133 72 181 82 80 168 126 91 54 165 57 42 92 163 109 194 73 60 196 136 23 83 172 164 2 61 30 49 118 50 67 93 137 188 48 75 130 182 101 149 135 1 76 170 78 102 157 20 52 184 183 64 125 174 111 85 120 59 153 146 45 151 65 141 185 173 198 176 14 132 31 192 152 155 47 74 160 100 4 122 175 32 46 99 96 147 15 13 3 143 39 148 195 124 105 154 106 187 159 107 16 178 193 119 134 108 138 69 169 25 179 84 121 79 191 150 112 5 71 66 68 17 34 51 162 98 117 190 87 113 197 177 156 139 115 142 38 56 29 140 37 62 90 189 63 18 22 166 40 89 95 58 8 128 11 171 7 94 88 33 44 86 145 116 21 77 97 9 144 131 123 10 70 55 129 24 27 180 158 36 43 103 127 35 53 41 19 104 28 110 81 > 23 1 -0.57 16 0.62 17 -0.14 18 -0.18 19 0.03 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.08 25 0.28 26 0.28 27 0.28 3 -0.36 4 -0.36 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 6 0.3 7 0.3 > 12 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 10 12 13 hydrophobe 3 11 14 15 hydrophobe 6 19 20 21 22 23 24 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 032094AC00000006 > 91.3057 > 35.532 > 10319926 262 18409156719079970218 11405975 8 18411420635286391683 11456790 92 18341623573179107401 11545043 162 18186799188296826027 12107183 9 18341619187642756513 12166972 35 18131345311055194088 12516196 113 18410852136768116618 12788726 201 18046059351485638938 13140716 1 18338241565569106615 13583140 156 18189318135329647503 14341114 176 18335139791052459156 14420673 8 18336547118549356570 14466204 15 18338510829547768810 14849402 71 18335706108782856700 14955137 171 18341895178204978526 17492 89 18263923405024766435 18393751 57 17044843388274692681 18785283 64 18268147729204941268 21033648 29 17560216056417880794 21344244 181 13190623772854602680 23559900 14 18409722976231886707 24771293 8 17986652944727498112 4144715 1 18409452479339115474 5104073 3 18338806727225171979 57527293 21 18056491771097704719 6086070 43 18191562234314092871 7495541 125 18408324419222140710 > 527.19 16.72 5.05 1.1 5.8 5.4 0.08 -11.17 3.95 2.81 0.57 -0.14 0.16 1.59 > 1051.28 > 314.3 > 2 5 10 $$$$