69313217 -OEChem-04232404513D 50 52 0 0 0 0 0 0 0999 V2000 -6.4815 -1.7978 0.7552 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9607 -2.1420 -0.6513 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4465 -0.5717 0.6019 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0123 0.1298 -0.0659 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1023 3.0944 0.1976 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9585 2.7003 0.7284 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3492 -0.9001 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0108 -0.5880 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 -0.9441 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1173 0.2158 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 -2.1458 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0897 0.6769 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9263 -1.0274 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 0.1741 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 -2.1873 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2510 -1.7310 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3787 -1.0705 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2525 0.6662 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5591 1.9063 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4862 -3.0056 1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3971 0.3816 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8409 1.8683 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8587 1.6392 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3037 -0.6517 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2321 3.0443 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2270 1.8635 0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6720 -0.4276 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1336 0.8299 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7247 -1.8452 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6541 -0.1453 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 -1.3405 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 0.3426 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 1.1565 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7771 -3.0553 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8093 1.0942 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6698 -3.1329 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7030 -0.2476 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6799 2.0192 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1900 -3.8441 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7623 -3.2190 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 -2.9487 2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 0.9199 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7398 1.8849 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 -1.6505 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6494 4.0085 -0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6008 2.8385 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3794 -1.2310 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1991 1.0045 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3225 3.6027 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 2.5939 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 21 1 0 0 0 0 4 42 1 0 0 0 0 5 19 1 0 0 0 0 5 25 2 0 0 0 0 6 23 1 0 0 0 0 6 49 1 0 0 0 0 6 50 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 15 2 0 0 0 0 11 34 1 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 18 22 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 69313217 > 1 > 1 24 99 146 107 56 174 143 168 109 11 133 166 86 163 108 139 184 6 25 35 171 111 161 150 10 85 125 13 141 101 147 105 27 178 131 92 127 61 36 28 102 98 83 76 21 96 45 182 77 106 115 113 114 81 145 104 39 172 152 3 134 79 37 71 53 170 140 129 49 55 180 93 44 66 5 97 75 19 144 69 169 29 165 95 18 135 31 154 160 156 42 59 91 116 74 51 30 58 88 34 2 7 130 138 65 167 181 20 118 60 157 50 62 120 54 78 38 94 73 26 117 185 32 63 64 40 70 136 142 119 47 137 162 159 14 46 103 179 15 158 23 82 149 122 16 100 124 155 90 153 33 126 84 72 52 48 57 148 22 112 132 43 87 128 177 183 4 173 89 17 110 151 68 164 123 9 176 80 12 67 41 175 121 8 > 43 1 -0.57 10 -0.15 11 -0.15 12 0.12 13 0.09 14 -0.15 15 -0.15 16 0.57 17 0.54 18 -0.15 19 0.16 2 -0.57 20 0.06 21 0.12 22 -0.15 23 0.1 24 -0.15 25 0.16 26 -0.15 27 -0.15 28 -0.15 3 -0.48 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.55 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.62 50 0.4 6 -0.9 7 0.14 8 0.3 9 -0.14 > 8 > 9 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 6 21 23 24 26 27 28 rings 6 5 12 18 19 22 25 rings 6 9 10 11 13 14 15 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0421A2C100000001 > 113.2545 > 45.674 > 10 15 18410013260096967611 100830 39 18411136944053776089 10554248 39 15985113994315262396 10666366 153 18130233666999453430 10835480 77 18411981321834050925 11315181 36 17821449088801992735 11456790 92 18411128144541227368 11524674 6 14129065807399427265 11991303 11 16702008812118270461 125118 31 18408042918781743980 12596602 18 18333730217166938402 13403585 85 18409732872384902947 13668630 136 8718834197764487144 13911987 19 17203607061061869103 14598715 104 18271795835376300208 14933364 13 18411983572576158130 15021287 119 15791736308421782791 15183329 4 15123790691160567044 15289351 153 18059573543592244202 15419008 145 18335691695210312912 15461852 350 17989200469560142407 16989713 51 17416676042010079407 17093844 174 18040716965987969979 18335252 114 17704069587007552780 18643901 69 10735871773708562761 20058555 10 18412826893136043609 20281389 69 18343023319889252418 20511986 3 17895468138500948299 21033648 144 18262794065598141717 21130935 74 18187082832654632050 21150785 3 13686292483261958516 23559900 14 18052261692120217687 2838139 119 18201714098256299388 312425 54 17603302644266098010 3663271 9 18186236225727593722 4073 2 18260553320149840570 4169191 19 18272373044457399129 437795 83 17775005648519596105 465052 167 11674878884210183306 504843 32 17346312739155065975 5104073 3 18260266317576489978 54039377 194 9079105687874838409 58083652 198 15068627127522162351 6009941 240 18259987067566593481 6086070 43 16701727350158355354 > 544.56 24.78 3.22 0.94 18.05 0.86 0.02 13.26 3.46 -4.39 0.45 -0.59 -0.09 2.82 > 1169.18 > 297.6 > 2 5 10 $$$$