54585502 -OEChem-04242409323D 43 46 0 1 0 0 0 0 0999 V2000 5.2761 -0.7141 -0.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 0.4450 1.8086 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9771 -0.9796 -0.5548 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5493 -0.5889 -0.0558 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 0.8012 1.6382 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7420 0.9940 0.6166 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9701 1.3162 -0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2426 2.1829 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 2.0407 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3881 3.2142 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 -0.9054 0.7235 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6133 -0.4371 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1441 -0.2086 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0605 -2.4388 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9080 -2.4409 0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3485 -2.9514 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5556 -0.3739 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5405 0.1525 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8542 0.2252 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1491 -0.4658 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4383 -0.3607 -1.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9851 1.0721 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3797 0.4210 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3926 1.5940 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0504 1.7536 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6568 2.5309 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4094 2.2972 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 1.5567 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9024 3.9537 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8883 3.7313 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 -0.4950 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 -0.8159 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 0.6485 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1031 -2.7711 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5925 -2.8464 -1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 -2.8981 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4471 -2.7600 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8897 -2.6147 1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -4.0468 0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4197 -1.0777 -1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7093 -0.8869 -2.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6817 1.6939 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3905 0.5175 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 5 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 3 14 1 0 0 0 0 4 17 2 0 0 0 0 4 18 1 0 0 0 0 5 18 2 0 0 0 0 6 19 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 54585502 > 0.8 > 1 116 106 13 37 39 134 101 36 5 35 114 133 28 9 42 80 60 40 107 72 90 41 38 14 122 51 2 131 43 12 73 8 136 97 30 92 27 33 64 66 100 70 123 4 119 104 52 48 129 112 46 22 86 118 109 82 89 125 79 31 56 67 32 11 55 77 120 121 99 3 7 29 128 19 53 96 78 15 18 95 68 76 88 83 126 58 75 23 103 132 26 98 54 105 17 24 45 85 108 16 71 50 115 117 6 91 62 135 113 74 93 34 47 25 61 111 127 21 59 102 20 63 110 124 130 49 87 10 81 69 57 84 65 44 94 > 22 1 -0.57 11 0.18 12 0.3 13 0.58 14 0.3 17 0.3 18 0.46 19 0.36 2 -0.02 20 -0.15 21 -0.15 22 0.16 23 -0.15 3 -0.66 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.41 6 -0.62 7 0.05 > 6 > 7 1 1 acceptor 1 6 acceptor 3 4 5 18 cation 4 7 8 9 10 rings 5 2 4 5 17 18 rings 6 3 11 12 14 15 16 rings 6 6 19 20 21 22 23 rings > 23 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0340E89E00000001 > 40.874 > 35.523 > 10595046 47 18343018891867647597 10692045 39 14852148599244677016 10693767 8 17986400988682277142 11089746 13 18409731742444604830 11128504 68 18202001036357563893 11211813 74 18187917341233063589 11408170 132 18129081378856371917 12166972 35 18269547240003811258 12236239 1 18131350761110372375 12403259 327 14996569555112018204 12403259 415 18115324383061690810 12670546 177 18131351903803528485 12730499 353 18260836998481366035 12769317 202 18410852196359699096 12788726 201 17488748865974891715 13955234 65 18114458946756454130 14251732 14 16773515572706353695 14251757 5 17559386066846736655 14251758 9 8358274643702364203 14366163 111 18410572864565926577 14461889 52 17676777564948440683 14528608 73 18413387652755734325 14681490 219 18413670201512043033 14848178 96 18337115669667509632 14931854 50 18059027171844144948 15003188 100 18335423508239631404 15183329 4 17632581552545769041 16993427 108 17245810569370562178 17959699 21 18412265021419464497 1813 80 11312065361191144386 18222031 100 15554156026556964195 18681886 176 17632291251421652254 193927 3 13183024042344693555 20157964 124 18409449189114650196 20511986 3 18059563694314862717 20554085 129 17987221396238977816 20567600 254 18334575793665074768 20612939 158 18412545392399409681 21033648 29 17240206538152506292 21049683 118 17896303878664142010 212916 134 15936407857696635025 21403212 168 18335689565090559280 23016692 55 16056880234772181181 23424782 7 18261396711000136899 23522609 53 17774741800673925593 23559900 14 16298672663857221090 23569914 2 17172881212782682509 25147074 1 17917158186811657881 2838139 119 18333445443581582013 29717793 49 17775011154619371692 3004659 81 17917427579739656063 3117164 225 8357997583809764999 341906 21 15502377807337702655 34797466 226 18343024372298632567 43658 37 18336266825115621522 44317340 157 18410013217706047991 465052 167 9223234061320925600 474 4 18410859897446609224 495365 180 17312820438019782042 543368 44 18412543245675644357 56633871 153 11458963421608137632 57091435 61 18340199786582307504 6327066 14 18119249704372530748 67856867 119 18341041956780761354 7471813 234 18197776601199232218 960060 61 17988638593031935817 > 441.67 14.83 2.8 1.32 13.87 0.26 0.08 -7.93 -5.78 -5.71 0.42 1.05 0.02 -0.46 > 946.211 > 242.1 > 2 5 10 $$$$