69123976 -OEChem-04262418313D 54 57 0 0 0 0 0 0 0999 V2000 -1.2466 3.2561 -0.1552 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9246 1.3211 -0.9275 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9020 0.1301 0.6209 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -3.6122 0.5578 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 1.5992 0.4533 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 -0.2693 -1.8629 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0835 -2.0233 -0.7592 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2224 -2.0996 -0.4981 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 3.5907 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4123 4.2360 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2382 4.6219 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7901 2.1632 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7050 0.1161 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4758 -0.5208 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6975 -0.4816 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2391 -1.7550 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4608 -1.7158 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2316 -2.3526 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 -2.4139 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 -3.0443 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3156 -3.0095 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8615 -0.5482 1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 -4.0112 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 0.0206 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3960 -0.7908 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9156 1.1805 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6693 -0.3911 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8187 1.9285 1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5725 0.3570 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1471 1.5168 1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 3.0015 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8863 3.8667 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2199 4.9510 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2184 3.6537 1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 4.3031 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 5.5965 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 1.9591 -2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0188 1.9891 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7014 -0.0900 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1843 -2.2384 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 -3.3132 1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 -2.7265 -2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 -4.0002 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 -4.9591 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5138 -0.6572 2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1591 -1.5046 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7579 0.0799 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7210 -2.4397 0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0169 -1.2900 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5254 2.8221 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6068 0.0364 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8494 2.0955 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2348 3.3061 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1813 3.5918 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 15 1 0 0 0 0 3 22 1 0 0 0 0 4 19 1 0 0 0 0 4 23 1 0 0 0 0 5 26 1 0 0 0 0 5 31 1 0 0 0 0 6 25 2 0 0 0 0 7 19 2 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 25 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 11 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 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 69123976 > 1 > 6 63 140 96 66 115 145 86 161 19 94 142 153 11 166 131 169 56 162 181 61 132 157 183 125 177 37 10 175 158 98 129 141 36 168 50 159 106 1 67 34 99 113 68 8 123 137 121 176 160 133 57 49 80 70 87 188 156 120 174 136 64 148 38 119 75 81 53 130 150 178 69 59 165 154 189 167 118 40 172 111 79 147 46 139 88 105 33 13 180 83 152 93 29 42 24 126 170 164 102 173 32 71 117 84 103 26 179 149 52 135 2 151 77 76 55 138 15 92 114 14 110 27 58 62 91 95 143 155 109 82 35 186 78 146 184 116 163 54 187 122 41 44 45 107 128 72 171 144 74 25 47 17 101 51 89 185 31 90 18 21 30 134 108 60 4 85 100 127 182 97 5 43 12 48 3 65 22 73 16 28 7 23 39 20 9 124 112 104 > 45 1 -0.34 10 -0.2 11 -0.2 12 0.38 13 0.08 14 -0.15 15 0.08 16 0.05 17 -0.15 18 -0.15 19 0.43 2 -0.36 20 0.05 21 0.48 22 0.28 23 -0.01 24 0.09 25 0.54 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.62 32 0.1 33 0.1 34 0.1 35 0.1 36 0.1 39 0.15 4 -0.28 40 0.15 41 0.15 44 0.15 48 0.37 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.57 8 -0.73 9 -0.19 > 11.6 > 8 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 4 7 19 20 23 rings 6 13 14 15 16 17 18 rings 6 24 26 27 28 29 30 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 041EBF8800000006 > 96.3622 > 40.603 > 10439779 11 18412538787261876800 1100329 8 18337670918707288748 12107183 9 18336538387682703778 12978246 48 18410856525528263381 13590594 115 17616536155580664658 1361 2 18337398239813739641 14117953 113 18195810665592396877 14394314 77 18343582911221187289 14790565 3 18341342153952542057 14849402 71 18261393420844380036 14932702 115 17915469508544591289 15001296 14 18336267950112391821 15274700 259 17605830310821801109 15297060 5 17917712387780047130 15475509 8 18340779152739374478 16112460 7 18410576227678754864 16993438 75 17535448354343091372 17627616 140 17975975680924388768 20764821 26 18268422615058436617 21756936 100 18059846268993443015 22122407 14 18335991977020514219 245318 6 18115888445390647309 338550 245 18411418440342020392 38570 142 17969810594984426574 392239 28 18337964458543013971 437795 70 18056510320939280324 437795 96 17685489845378096941 463206 1 18340772649204268352 5104073 3 17897154935240445866 6371009 1 18412252935465610269 7808743 9 18201712934363133091 9961470 85 18197486527255416089 > 591.38 14.87 5.9 1.26 4.95 3.16 0.03 4.84 -5.99 -3.51 0.7 0.1 0.1 -3.31 > 1274.058 > 328.4 > 2 5 10 $$$$