53316271 -OEChem-04242422003D 52 54 0 1 0 0 0 0 0999 V2000 1.6276 2.6235 1.6803 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9402 1.7510 -0.0285 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2948 1.0937 1.9410 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9172 0.0643 0.9351 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1309 0.3308 -0.1954 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8902 1.7022 1.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7026 -2.2267 0.6974 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2002 -1.0842 -1.3616 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2402 -3.1307 -0.9366 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0682 0.0376 -0.9574 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9550 -0.2522 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 -1.3428 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 -2.0936 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2391 1.3006 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6555 -1.7020 2.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8872 -2.9271 -1.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2995 -3.2846 1.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0296 0.7251 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2957 1.3744 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 2.3842 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8773 -2.0014 -1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 2.5319 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6613 3.5417 -1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2392 -0.8115 -1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 -2.3322 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2823 3.6155 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7131 -0.2830 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 0.0478 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3514 -1.4729 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6954 0.6352 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2701 1.1855 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7450 0.1907 -1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3116 -4.0361 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1330 -1.5433 3.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5701 -1.1025 2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9735 -2.7482 2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 -3.8863 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5680 -2.5495 -2.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8174 -4.2185 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 -3.0229 2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2187 -3.4574 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1461 0.5312 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1529 2.3423 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8037 4.3855 -2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -0.5395 -2.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 -3.2592 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 4.5237 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4235 0.9708 -1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7805 -1.7397 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5827 1.2266 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0416 2.1876 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0867 0.7661 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 18 1 0 0 0 0 5 31 1 0 0 0 0 6 18 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 43 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 24 28 1 0 0 0 0 24 45 1 0 0 0 0 25 29 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 53316271 > 1 > 1 117 34 133 144 46 115 41 127 124 157 21 153 62 120 108 119 181 68 84 161 122 94 65 60 20 95 142 152 2 102 96 114 52 137 76 126 177 156 148 111 121 22 182 184 85 75 180 27 98 38 104 72 109 92 44 87 105 57 30 32 50 179 5 134 147 125 82 26 56 80 79 140 43 17 90 107 53 151 178 143 159 138 70 170 183 29 15 42 162 116 118 169 149 19 37 77 89 81 167 128 35 173 86 129 88 47 28 99 175 36 136 97 101 171 3 54 66 141 163 64 166 185 45 7 91 139 51 123 132 135 112 113 130 74 10 174 39 110 106 71 155 172 154 18 24 158 6 131 67 61 33 23 69 49 186 93 13 16 150 58 78 14 146 55 73 176 145 63 31 165 100 83 11 48 12 8 59 9 103 25 160 168 164 4 40 > 40 1 -0.18 10 0.53 11 -0.12 12 -0.04 13 0.55 14 -0.14 15 0.14 16 0.51 17 0.37 18 0.71 19 -0.15 2 -0.34 20 -0.15 21 -0.14 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 1.16 31 0.28 33 0.4 4 -0.34 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 6 -0.57 7 -0.52 8 -0.7 9 -0.82 > 7.4 > 6 1 6 acceptor 1 9 donor 4 7 8 9 13 cation 6 14 19 20 22 23 26 rings 6 21 24 25 27 28 29 rings 6 7 8 10 11 12 13 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D8AAF00000001 > 83.2006 > 30.447 > 10906281 52 18338812164242513141 11112241 14 17560788983216268905 12035758 1 18261684722689998049 12107698 1 18118681024637187882 12156800 1 12993668662159218398 12422481 6 17911780682279708960 12553582 1 18335713770397423052 12633257 1 18040435520543403950 12788726 201 18045238058484530429 13140716 1 18266175222139835132 13402501 40 18411978027177526888 1361 2 18201715137786442103 13726171 33 17901422122260980244 14117953 113 18412266108310084460 14170010 4 18341058420155434069 14725015 67 18046907069822561443 14840074 17 18261962933265256220 15163728 17 12966034267230686563 15324884 4 18126599823049564607 19319366 153 16878213204201231633 20600515 1 17895206493050549159 20715895 44 17677893410257780517 21285901 2 18262522477172286381 23559900 14 18044962106820678951 3493558 16 17415010049859944625 350125 39 18196943162937985310 394222 165 16954261029073790694 5081480 168 16771022911184698996 6004065 56 18340759425796074869 70251023 43 17485382079403052231 9981440 41 18052790599861579326 > 591.33 9.48 4.38 1.82 0.16 0.72 -0.15 1.87 -3.47 0.14 0.34 -0.27 -0.29 1.89 > 1261.185 > 331.8 > 2 5 10 $$$$