25161846 -OEChem-04262416533D 50 51 0 1 0 0 0 0 0999 V2000 -3.0382 1.6591 -1.0074 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3913 1.7346 0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 2.1178 1.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5933 1.1143 -1.9729 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8719 -1.7532 1.3154 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0276 1.4430 -0.0184 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6373 0.3604 1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 1.6189 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9076 -0.8189 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9547 1.9067 -0.1248 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8706 -1.6859 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1946 -1.0423 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7671 1.7100 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 1.4392 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9736 0.7428 -0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 1.5247 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9716 3.3805 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1205 -2.7764 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4447 -2.1327 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8772 -1.1218 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5931 -0.5735 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3060 1.1268 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4076 -2.9997 -1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5449 -1.5058 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2578 0.1945 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8696 -2.0942 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7025 -3.5690 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5301 0.5688 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8495 0.0931 2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1014 2.4485 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0266 1.9049 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0323 1.3067 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 1.1042 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8636 -1.5254 0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0104 -0.3727 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8601 2.0710 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7249 0.3811 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8448 4.0057 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9326 3.6555 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 3.6332 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3130 -3.4516 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4467 -2.3064 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5603 -0.8890 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6078 2.1507 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6022 -3.8487 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 -2.5214 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2919 0.5111 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1300 -4.0686 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2049 -3.6848 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6913 -4.0303 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 13 2 0 0 0 0 4 16 2 0 0 0 0 5 26 2 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 32 1 0 0 0 0 11 18 1 0 0 0 0 11 34 1 0 0 0 0 12 19 2 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 23 2 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 25161846 > 1.4 > 1 92 28 74 89 95 143 42 33 26 53 34 82 58 21 102 27 72 122 84 96 78 117 91 75 108 101 59 16 10 29 71 5 99 62 90 37 40 79 130 63 132 14 98 70 66 67 31 60 77 3 6 55 100 80 56 123 133 50 83 107 138 4 52 142 51 129 94 104 8 105 69 134 54 2 85 140 109 49 115 25 22 97 30 124 19 64 39 23 137 144 17 114 44 12 87 18 88 45 121 86 68 38 61 119 128 106 48 73 111 118 93 135 65 13 126 81 110 11 41 103 32 139 46 43 112 35 136 36 125 127 120 113 15 131 47 20 116 24 7 76 141 9 57 > 36 1 -0.36 10 0.34 11 -0.15 12 -0.15 13 0.57 14 0.34 15 0.08 16 0.66 18 -0.15 19 -0.15 2 -0.43 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.42 27 0.06 3 -0.57 33 0.37 34 0.15 35 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.73 7 0.14 8 0.3 9 -0.14 > 11 > 7 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 6 15 20 21 22 24 25 rings 6 9 11 12 18 19 23 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 017FF07600000001 > 64.7216 > 35.53 > 10316853 100 18409730643503254246 10669705 251 18411423950674823959 10981352 41 18411978104566403870 11408170 108 18341049727374261927 11409948 8 18272075099842643634 117089 54 18342183215712388790 11991303 11 13695875839210363881 12342043 65 18411411826045204072 12661589 4 18340217353631122622 12778500 126 12247680440726537174 12895836 83 9079115557736324821 13008946 335 17625272910099895369 13533116 47 18131344212050280152 1361 4 18409167753077533730 13782708 43 18335697234842099644 13911987 19 13551189974851307545 13989917 61 18410294757086617274 14211702 104 18410295804419944308 14420673 8 18409167723640341273 14556957 393 14345788297375466847 14930077 153 11170208591916714977 15152005 304 17973173013259814291 15183329 4 15719112457025968438 15352257 5 18408322194075627414 15510800 12 17967824889779972019 15721738 202 17988640758144190818 16990366 60 18264480695240563970 1768 124 18339921631588715182 18335252 98 18337109068508705568 18608769 82 18410569596549774278 20398071 356 18409450297411443307 21095086 4 18341337687155263310 21130935 74 18342176704277899337 21315759 148 18271231747762928104 21424621 283 11527950062526357821 23424784 1240 18342740676761045806 23559900 14 18338223895420322189 25122255 55 18333734610754801968 2748736 6 9727632782637083002 2838139 119 9078823078694049616 3383291 50 18187083987937505395 437795 70 18040720298281894482 46194498 28 18187640285740666652 474113 269 18269826675472592599 5104073 3 17846778460587760360 5718773 13 18336825411735821319 57366028 249 9078823071323356035 636775 8 18410581656902272958 6712543 237 17489873769413067431 8863177 126 18413385432742867422 9831232 110 18334574608143344670 999808 66 18342737381993232462 > 521.32 25.16 3.98 1.16 0.63 1.27 -0.01 24.57 -3.83 -0.63 0 0.53 -0.15 3.62 > 1086.179 > 294.4 > 2 5 10 $$$$