20866865 -OEChem-04262409593D 45 47 0 0 0 0 0 0 0999 V2000 -6.9170 -1.8007 0.3363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3425 -0.8808 -1.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7457 -0.2455 -0.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5621 -0.2917 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6242 1.8785 0.1538 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3062 0.9222 0.1294 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6591 -1.3315 1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8467 0.2433 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6597 -2.3963 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7834 -0.9057 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4426 0.5457 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 -0.0541 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0855 0.7666 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2319 2.1426 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5111 2.6442 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2353 0.1887 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6901 0.6243 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1315 -0.5323 -0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6116 1.4882 0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4157 0.0390 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4943 -0.8249 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9744 1.1956 0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1139 -1.6233 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4692 -1.7919 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9969 -0.8648 2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6950 -1.8121 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7107 0.8759 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2918 0.8529 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8224 -3.1102 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2924 -2.9588 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7778 -0.5162 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4227 -1.4587 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1138 -1.1298 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4069 2.8429 -0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6807 3.7110 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0965 1.7666 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 -1.2448 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2815 2.3931 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7991 -1.7201 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6877 1.8724 1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1626 -1.9507 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4035 -2.2530 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7885 -2.8377 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4399 -1.4556 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2215 -1.1813 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 16 2 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 11 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 20866865 > 0.8 > 1 17 3 22 8 4 11 34 31 46 9 26 5 47 20 35 18 36 40 6 16 10 44 24 33 42 41 2 29 30 43 49 48 51 39 19 32 23 27 25 45 13 7 14 21 12 38 37 50 28 15 > 31 1 -0.56 10 0.28 11 0.41 12 -0.15 13 0.09 14 -0.15 15 0.16 16 0.54 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 0.28 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 5 -0.62 6 -0.55 7 0.37 8 0.37 9 0.28 > 7.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 3 4 5 11 cation 6 1 4 7 8 9 10 rings 6 17 18 19 20 21 22 rings 6 5 11 12 13 14 15 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 013E673100000001 > 88.9525 > 40.597 > 10 15 18270671078621672944 10066227 112 8502653701235721238 10369192 42 8935005871750251019 10411042 1 18337674217706889341 11315181 36 17968101923222291269 11524674 6 16845573136532201463 11646440 116 16988841666742882178 11963148 33 18410287042803991423 12166972 35 17894633673204603716 12236239 1 17894632569096951124 12616971 3 17203602709996767444 12760667 363 18412545431797770857 13073987 5 16916793912242991638 13288520 33 18407760352956913581 13668630 136 17095525118789625883 13685833 64 18342176653350071746 13782708 43 18343304747505369222 13862211 1 18341895238244479599 1420 363 18413392059597791277 14251764 18 18060136553274358532 14556957 393 14996573837062843534 14848160 23 18335982051704007357 14849402 71 15482094098849809826 15048467 5 9727635003251037706 15183329 4 12396291565306059495 15188451 53 18261108582316893460 15716309 27 18202002153070198799 17844677 252 18343308067246563888 18222031 100 17385723608191979804 18335252 98 18338518646741850936 19433438 28 18343299262864034104 19489759 90 17967532368147134981 21130935 74 18270679741702713890 21150785 3 17167583808576607132 21267235 1 18272091583119730484 21315763 28 18409729535432775244 21623969 137 17847066575282781870 21756936 100 12319732562448933901 22224240 67 16200148802852195775 22288116 15 12829780669382916457 23402539 116 18335699468810448261 23522609 53 18123786189778912192 23559900 14 18189052161116851945 23569943 247 17826790336080990410 23576562 1 14129642019558009343 25025965 108 18200295655058674871 29717793 49 14634862038143362168 3004659 81 17748825258448447045 465052 167 18342461477615387420 5104073 3 18201439129817614432 5718773 13 18409446956359637626 5758199 1 13686294678211780246 59682541 35 18060131051737926322 5969126 39 18342730815801016541 59755656 215 18335138687146150446 6328613 192 8574713511408182822 636775 8 18409741655662128110 9996256 80 18411982442952422914 > 461.36 22.01 2.29 0.83 15.69 0.27 0.02 -15.48 1.74 -1.59 0.42 -0.2 -0.16 0.82 > 980.149 > 255.7 > 2 5 10 $$$$