56466132 -OEChem-04192423093D 55 57 0 1 0 0 0 0 0999 V2000 -5.8110 -1.5197 0.9046 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3031 -0.2396 -1.6538 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 0.8929 2.5273 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3343 0.2898 -2.6007 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9710 -1.5022 -1.9248 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6840 -1.2962 -0.5261 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8060 -3.9522 -0.3138 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 0.5034 0.2723 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5168 -1.6825 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0703 -2.0578 -1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7773 0.1411 -0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4202 -3.1897 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9748 -3.5651 -1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9569 0.9353 0.2548 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0487 2.4280 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7106 -5.3893 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0565 3.1753 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 3.0544 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1912 0.5206 1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 0.0202 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 4.5489 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2094 4.4280 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 5.1753 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 0.1021 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 -0.3691 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2400 -0.5327 2.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1949 -0.9221 1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5460 -1.0039 2.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5496 1.0069 -1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5670 -1.4061 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 -1.1770 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 -1.8130 -2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0904 -1.7996 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 0.3646 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 0.4799 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0906 -3.4398 1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 -3.4449 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9254 -3.8450 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3156 -4.0923 -2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 0.7607 1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3672 -5.6805 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0425 -5.9542 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6888 -5.7013 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1973 0.1487 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7837 2.6989 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 2.4969 -1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9260 5.1307 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4927 4.9154 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2834 6.2447 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7432 0.5685 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7497 -0.6096 3.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0434 -1.4329 3.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0130 1.1904 -2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3115 0.6744 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0716 1.9230 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 25 1 0 0 0 0 2 29 1 0 0 0 0 3 19 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 44 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 18 22 2 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 23 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 56466132 > 1 > 1 156 91 135 72 102 97 94 153 136 169 38 82 55 59 150 159 164 20 152 100 155 8 141 104 163 138 117 51 126 132 107 110 7 116 129 79 85 160 157 89 3 124 106 151 105 130 142 112 119 154 118 108 121 144 140 9 86 40 49 168 71 84 70 96 88 6 109 131 48 14 137 147 172 77 50 95 115 149 66 23 90 166 139 162 171 146 145 53 143 60 42 78 30 37 173 4 47 33 58 123 26 167 5 57 103 43 128 113 101 148 13 24 120 63 92 170 122 81 161 127 45 10 80 54 74 75 35 87 65 34 98 158 15 21 39 17 165 28 62 18 19 114 133 46 22 76 99 134 29 44 36 73 31 2 16 83 125 69 64 68 52 41 93 56 111 61 25 67 12 27 32 11 > 38 1 -0.18 10 0.27 11 0.27 12 0.27 13 0.27 14 0.44 15 -0.14 16 0.27 17 -0.15 18 -0.15 19 0.54 2 1.2 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.01 26 -0.15 27 0.18 28 -0.15 29 0.11 3 -0.57 4 -0.65 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 6 -0.81 7 -0.81 8 -0.73 9 0.27 > 8.2 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 8 donor 6 15 17 18 21 22 23 rings 6 20 24 25 26 27 28 rings 6 6 7 9 10 12 13 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 035D9AD400000001 > 68.4878 > 45.691 > 10319688 77 18196091032620025218 10764073 3 16881555758542791056 11135609 149 18337944606544437735 11377469 6 17772219472953021178 11582403 64 17537134210304889256 11720765 8 18339067182052050700 11991303 11 17542237100332024668 12160290 23 17261054125272446240 12342043 65 17605870042698463027 12788726 201 17469318132720972314 13690498 29 17550410453171971190 13911987 19 17755907226587503212 14114206 34 17758716293601842734 14659021 117 17759514479061226202 16993438 75 17260182199535356286 17138139 8 16839365486875510703 1813 80 18199485267685418566 18915476 22 18264489653444661689 19319366 153 17985274220489659867 23559900 14 18335421304573171177 24941158 1 18336267937153429533 312425 83 18337654404879893525 376196 1 17826502559443036353 4093350 32 18264764545154171765 504843 32 17546451532585435116 5080951 261 17334762094774804250 5081480 168 18334868186243352661 5223283 242 18263924342029322333 59025328 239 18126821872630920542 59755656 520 17622745514628583748 613672 6 18264205812268525754 6677587 24 17182716464161027701 7399639 24 17683537490957731531 > 569.97 10.93 6.88 2.17 15.12 1.24 -0.07 -6.09 2.48 -15.72 1.5 2.57 -0.46 1.56 > 1179.146 > 328.2 > 2 5 10 $$$$