56343403 -OEChem-04262402443D 54 57 0 0 0 0 0 0 0999 V2000 -7.9367 -3.1766 1.1359 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9044 2.6480 -1.0245 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5920 0.9011 -1.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 1.1351 -0.9497 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0799 -1.0994 -0.7326 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0934 -1.5131 1.1086 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3704 -1.2253 -0.7628 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8892 1.7522 0.8072 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6018 1.0354 0.5199 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7749 0.3083 -0.2237 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6002 -2.2089 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7018 -1.6694 -1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2600 -2.4978 1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6088 -1.8973 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9522 0.0731 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6404 0.5109 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5321 1.1240 0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2853 1.5399 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 1.3431 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5018 0.3142 -1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 0.7302 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1982 2.1942 2.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3474 1.6320 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4703 2.2095 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 2.1557 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3540 3.1371 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 1.1847 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -0.9637 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1750 -1.6969 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6335 -2.9271 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9016 -3.0960 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1277 -1.9573 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5800 -1.8609 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5178 -3.1203 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5872 -2.5846 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1611 -0.9210 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3306 -1.5869 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6659 -3.2260 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6001 -2.2193 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7329 -0.9730 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4240 1.2735 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -0.1630 -2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 0.5399 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5577 1.6129 3.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8052 3.2121 2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 2.2708 2.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 2.1923 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5150 1.6494 1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2249 3.2500 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9263 4.0872 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5465 0.6297 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1222 -3.6190 1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5677 -3.9418 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9406 -1.6219 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 15 2 0 0 0 0 4 23 2 0 0 0 0 5 29 1 0 0 0 0 5 32 1 0 0 0 0 6 28 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 8 47 1 0 0 0 0 9 25 1 0 0 0 0 9 27 2 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 51 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 26 50 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 56343403 > 1 > 1 188 197 6 131 84 124 175 177 72 139 134 208 106 210 202 209 170 85 148 103 71 61 51 92 157 187 191 55 75 99 31 143 163 169 62 160 193 140 171 104 204 15 74 153 95 68 176 152 161 190 27 116 168 195 120 156 118 205 162 70 69 76 158 212 141 9 105 34 98 56 137 33 192 63 42 28 164 150 129 214 133 79 24 108 159 80 136 203 207 200 73 183 94 11 147 86 43 81 45 46 87 97 132 121 67 130 102 119 83 142 50 128 180 91 198 29 36 138 155 117 149 21 38 127 57 5 165 184 37 181 194 49 59 39 122 17 151 154 13 145 54 123 47 172 23 25 60 185 179 35 174 3 40 32 199 18 82 110 144 109 189 26 215 88 213 8 10 186 111 125 53 90 216 96 178 101 7 115 201 16 78 167 173 211 100 126 135 22 89 14 166 114 20 30 107 2 112 146 77 41 52 12 44 58 196 113 19 64 206 66 48 65 4 182 93 > 41 1 -0.46 10 -0.49 11 0.3 12 0.3 13 0.23 14 0.23 15 0.54 16 0.09 17 -0.15 18 -0.14 19 0.12 2 -0.08 20 -0.15 21 -0.15 22 0.14 23 0.57 24 0.24 25 0.05 26 -0.11 27 0.44 28 0.71 29 0.05 3 -0.57 30 -0.15 31 -0.15 32 -0.01 4 -0.57 41 0.15 42 0.15 43 0.15 47 0.37 5 -0.28 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 6 -0.57 7 -0.66 8 -0.55 9 -0.57 > 10.2 > 10 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 2 9 25 26 27 rings 5 5 29 30 31 32 rings 6 1 7 11 12 13 14 rings 6 16 17 18 19 20 21 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 035BBB6B00000001 > 68.7045 > 50.748 > 10066227 49 18408882957953920831 10258705 36 18187651353128129131 10280341 67 11314320494443043390 10533779 1 8142084226458657534 10930396 42 14045743712793491947 11273773 46 18410290307700685903 11386260 185 16950286247648532164 11621639 254 10665221606273781059 117089 54 18410297986670025890 12013929 27 18188772872383756607 12539747 164 18336552634147416009 12592606 108 18411135814714559382 12645989 146 18261393325664399485 13165053 182 10954549226195037855 13165054 27 9439105539069377834 13383668 90 17603580808361308111 13627175 4 18272103690247539558 13668630 136 18334570248287458072 13782708 43 18410011069853641565 13911987 19 12685357579686700941 13947934 56 18342453720931682161 15131766 46 8718538385833599096 15320294 125 17775277274977502972 15510800 12 18272941501039163110 15684393 108 18335424629421080100 16991971 28 18413109434113352758 16994733 274 9511456710973795108 17134984 74 18113330913184074082 19841028 212 18410007754370543344 2026 5 18411697682104919015 20609170 92 17677339445064471792 208703 8 18341325618117235064 20982279 24 18114758113568639931 21033648 29 12319742457637092432 21585482 310 18343028783008824614 21585483 132 18334288730983937738 21792938 703 18335424595388460874 21792961 116 18272927212400348421 23569943 247 18120373156205751658 23576562 1 15575293114929665567 25025965 108 17917135170531130127 25269216 80 14346089654356982513 3383291 50 18131631192431740207 3918712 181 9150904870763021727 406291 66 18343862216853829862 439807 62 18410294739415819463 4461854 278 17489587874931054870 484989 97 18260834829844953498 504843 32 11530476754029143017 5080951 261 14117216362023883141 5104073 3 16127523972963564889 54039377 194 18342458128137106094 5470011 282 18114463473651730604 5718773 13 18412824664580227756 6691757 9 15554152714557450820 9980921 7 9583515400692951531 > 622.84 31.72 4.12 1.45 21.42 1.47 -0.29 38.2 4.25 3.58 -0.89 -2.21 -0.43 0.03 > 1309.738 > 352.5 > 2 5 10 $$$$