46944182 -OEChem-04192416293D 42 44 0 1 0 0 0 0 0999 V2000 -2.5247 -2.6926 -0.4102 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1793 3.0795 0.3684 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3624 -0.4181 -1.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7661 -0.9693 0.7287 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1847 0.6679 2.2334 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2141 -2.8730 -1.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2093 2.7069 -0.6829 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9276 0.9793 -0.4711 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7271 0.4909 -1.1662 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3913 -1.3335 0.8504 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5517 -0.1396 1.2610 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8343 -1.6648 -0.5281 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3659 0.5978 -0.0603 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6650 -2.6388 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1049 1.4299 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 2.0068 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4997 3.2195 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3653 1.7821 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0612 0.1142 -1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8981 -0.3388 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7201 -1.5922 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8724 0.5294 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5169 -1.9777 1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6692 0.1440 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4914 -1.1096 1.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 -2.1581 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 -0.4760 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6045 -2.0418 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2311 1.2420 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 -2.2279 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9685 -3.5927 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2482 -1.7554 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3692 0.1046 3.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4708 -3.4973 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0214 4.1554 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 -0.2289 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 -0.6720 -2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5258 0.9715 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0238 1.5102 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3909 -2.9509 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4277 0.8199 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1118 -1.4095 2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 10 1 0 0 0 0 4 32 1 0 0 0 0 5 11 1 0 0 0 0 5 33 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 18 2 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 35 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 46944182 > 1 > 1 120 26 78 90 49 59 2 150 33 138 153 110 56 119 86 77 114 157 54 130 37 134 18 170 85 19 58 173 113 131 74 10 23 137 148 97 144 139 112 125 9 96 52 81 50 25 143 38 106 13 61 95 36 4 169 88 99 21 145 14 73 71 45 133 141 177 28 41 132 55 98 5 44 147 57 48 175 92 163 20 176 123 12 108 107 17 79 161 160 165 31 24 62 155 101 87 121 151 105 149 34 135 94 166 66 40 140 7 142 11 156 42 22 162 136 152 83 168 6 103 146 68 47 174 116 159 70 15 32 75 35 72 100 30 167 93 117 109 53 122 39 46 102 3 127 172 111 129 91 164 128 8 76 64 60 51 43 69 63 82 124 115 158 178 27 154 171 80 29 16 118 126 65 104 67 89 84 > 34 1 -0.18 10 0.28 11 0.28 12 0.28 13 0.46 14 0.28 15 0.2 16 0.14 17 -0.11 18 0.72 19 0.44 2 -0.08 20 -0.14 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.56 32 0.4 33 0.4 34 0.4 35 0.15 36 0.37 39 0.15 4 -0.68 40 0.15 41 0.15 42 0.15 5 -0.68 6 -0.68 7 -0.57 8 -0.57 9 -0.73 > 7 > 13 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 5 2 8 15 16 17 rings 5 3 10 11 12 13 rings 6 20 21 22 23 24 25 rings > 25 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 02CC4FB600000001 > 51.2069 > 65.993 > 10692045 39 18270419213344328915 10928967 22 17604141627509693443 11135609 12 18336830784618543810 11211813 74 11023290659061856539 11552529 35 17770221879827717439 11796584 16 17749379322082962389 12107183 9 18339934731940601593 12422481 6 18343297059113177603 12553582 1 18412544322931486916 12596602 18 16343414102857703223 12633257 1 18411699923993016319 12670546 177 12035449437082632393 13075007 39 18116736156129262827 13103583 49 18340503226533037689 13402501 40 18335141994228679563 13533116 47 18127690655254446303 13914758 101 18412823591592615493 14251751 18 17749105582315724650 14251764 30 16298682680469437841 14347424 109 18411425042292492577 14420673 8 18260553295049664051 14480069 147 16443621269009242345 14528608 73 8935003650988459905 14790565 3 17544761587029073668 15475509 84 17988652869467383777 16110190 28 18340205292771890126 1813 80 17240768427861052709 193927 3 18334858290311382004 1979834 28 18130794455424132070 20403669 9 18334294262542663351 20429552 37 18341622469287848915 21315759 227 18113610166665790127 21315764 119 15647878328884021431 21421861 104 18338806705296966172 21796203 349 18340781428581021608 23559900 14 18335409197140069372 2838139 119 11312060928520916673 3117164 225 18270694073681663113 314173 41 18334014994852088828 341906 21 13901910037641780241 3421961 26 18410013277250657864 3737641 26 17986962843154773686 439807 62 17167863058660259235 5104073 3 18340494482032442273 5486654 36 18335984168775413481 56633871 153 18413389843601083455 7097593 13 18051418663059160237 79837 15 17694793917299699393 8863177 126 17969231195089814523 > 480.9 12.71 3.67 1.5 5.72 0.79 -0.29 -6.48 -5.68 -1.64 0.65 0.11 -0.44 1.4 > 1004.147 > 275.3 > 2 5 10 $$$$