23723413 -OEChem-04202400363D 52 55 0 0 0 0 0 0 0999 V2000 5.5497 3.2481 0.4864 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2205 3.1139 -1.2221 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 3.2527 0.7852 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4968 -2.5897 -1.6162 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1307 -0.0509 0.1941 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5342 -3.4227 0.9665 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -2.4797 -0.2237 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0395 -1.7428 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 -0.8874 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5272 -2.6197 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3784 -1.7157 -1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 -3.3823 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2675 -0.9407 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -2.4535 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2692 0.4496 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -1.6009 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8254 -1.2165 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3882 1.1799 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1797 -0.9804 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5038 -0.8706 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5055 0.5198 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3370 0.4268 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0488 0.9518 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3906 2.6668 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2561 -1.9892 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4241 1.3136 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7597 2.3121 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1648 2.6880 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8555 3.1757 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3075 3.6441 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 -0.3766 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.1250 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3410 -1.9805 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2771 -3.3632 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1886 -1.0804 -1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 -2.4385 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -4.1561 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 -3.8869 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7957 -3.2199 -1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 1.0034 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4122 -2.6836 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3750 -1.3848 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3868 1.0710 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0360 -2.8274 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3681 -2.3809 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2194 -1.5705 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4441 0.9401 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7414 2.6822 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6710 4.2453 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5608 3.8192 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1934 3.2565 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0610 4.6037 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 8 1 0 0 0 0 4 39 1 0 0 0 0 5 17 1 0 0 0 0 5 23 1 0 0 0 0 6 14 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 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 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 23723413 > 0.8 > 4 99 49 74 186 31 171 208 177 59 217 33 114 126 108 102 155 107 215 80 168 133 211 188 47 139 172 23 32 29 181 203 130 10 152 137 202 50 123 101 69 154 150 187 141 122 194 68 184 97 197 22 48 179 96 190 129 178 56 88 82 46 198 38 162 40 219 79 163 116 36 118 174 169 11 115 144 183 92 106 206 78 143 146 135 196 191 39 209 52 9 30 85 15 57 111 124 127 128 21 175 159 54 109 27 210 164 204 66 24 18 105 167 132 70 165 180 212 125 138 117 166 110 89 148 201 100 104 44 158 136 120 16 64 76 45 84 153 63 62 41 73 207 43 147 176 28 112 55 113 216 121 34 157 53 142 58 26 42 86 213 140 93 182 51 17 37 151 119 205 170 195 13 90 161 71 160 14 12 98 199 91 7 6 94 103 95 131 145 75 61 218 25 149 83 65 67 200 87 185 20 156 214 134 193 192 3 5 1 189 173 19 60 8 35 72 81 77 2 > 35 1 -0.34 11 0.3 12 0.3 13 -0.14 14 0.71 15 -0.15 16 -0.15 17 0.05 18 -0.14 19 -0.18 2 -0.34 20 -0.15 21 -0.15 23 0.14 24 1.16 25 0.18 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.34 30 0.14 39 0.4 4 -0.68 40 0.15 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.28 6 -0.57 7 -0.66 8 0.42 > 5.2 > 8 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 5 5 17 19 22 23 rings 6 13 15 16 18 20 21 rings 6 22 23 26 27 28 29 rings 6 7 8 9 10 11 12 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0169FD9500000004 > 71.4975 > 40.7 > 10439779 11 18050278172768488312 10763959 59 18341900636997486110 11101153 10 18339356487428920431 12107183 9 18262788576551309826 12403259 118 18340475734157368226 12925494 130 18410569574700683977 12978246 48 18413108368323458832 13402501 40 18340484465461936065 13617811 41 18120925368635339525 13965767 371 17894908469232862038 14117953 113 18267584598684006876 14251764 38 18411139129854266208 14739800 52 18335691754559074922 14932702 115 18201725097509978032 14950920 106 17750220573612674490 15238133 3 18335425634723190014 15320467 1 17977947117810181704 15419008 145 18261938727277780664 16067690 210 18040147422743480537 20715895 44 18339359647844407352 21033648 29 18130490973309056954 21315763 129 18411135835815226058 21315764 268 18334572404276443471 21475661 188 18411417272305932278 21585482 57 18339631284106376893 21859007 373 17315909971695578645 23522609 53 17604160328545847022 23559900 14 18126288540925622135 245318 6 18042139767872325012 27425 322 17530969106953461225 2838139 119 18341608222111441847 3117164 225 18334569106391017458 3298306 158 18273207616817164657 338550 245 18335702780088354332 3388396 114 16904100389566020612 3472631 163 18269834212612156207 3552219 110 17773326823941234571 373842 8 18335421322022370661 392239 28 18411143519764608195 4144715 1 18334864956670779594 437795 96 18043241349864774437 5081480 168 17271200581692734718 5104073 3 18042410136559616803 5223283 242 17053328938266087951 550186 72 18267303325902762981 5951187 136 17769101138160818821 6036956 94 17974290121183407397 6176135 31 18337105657772169569 6371009 1 18338780269630334154 6608658 132 17694781122649458542 7288768 16 18041557069843665266 7808743 9 18268427004784246346 9981440 41 18334299738921995699 > 572.98 15.07 5.13 0.95 1.46 1.98 0.24 13.26 -1.99 0.82 -0.23 -0.6 -0.31 0.83 > 1257.617 > 311.9 > 2 5 10 $$$$