2164711 -OEChem-05241316263D 45 47 0 0 0 0 0 0 0999 V2000 -2.6749 0.3701 -1.8606 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 2.1048 0.3654 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1747 1.1015 -0.1627 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 -0.1602 -0.2045 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0101 -0.1817 0.3952 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7353 2.1544 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0967 1.9608 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 -0.5724 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6227 0.6588 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9864 3.0263 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2636 3.4133 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1013 -1.3799 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 1.1176 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 4.2853 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1533 4.4788 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5282 -1.4981 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7821 -1.8900 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4257 0.3500 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1138 -2.2966 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7573 -0.0565 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5253 -1.8144 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6992 -2.0910 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8508 -2.1624 1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2085 -3.3876 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3600 -3.4591 1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 -4.0717 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2179 0.2045 -0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0497 2.8886 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 3.6532 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4454 -0.8853 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9073 0.1879 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2073 5.1149 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 5.4599 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 -2.6118 -0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2432 1.3892 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3694 -3.3299 -0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 0.6664 0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5994 -2.8700 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0225 -1.6746 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0658 -1.2404 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4679 -1.6294 -1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7151 -1.6945 2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3482 -3.8659 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6172 -3.9919 2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9352 -5.0814 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 13 2 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 3 27 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 17 2 0 0 0 0 8 18 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 2164711 > 0.8 > 1 18 21 19 6 16 17 20 15 3 14 22 27 11 23 28 12 24 4 26 5 25 13 8 2 7 9 10 > 42 1 -0.57 10 -0.15 11 -0.15 12 -0.14 13 0.69 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.37 28 0.15 29 0.15 3 -0.55 30 0.37 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.55 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.55 6 0.12 7 0.09 8 0.12 9 0.54 > 7 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 6 16 22 23 24 25 26 rings 6 6 7 10 11 14 15 rings 6 8 12 17 18 19 20 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 002107E700000001 > 93.1631 > 40.646 > 10411042 1 18339360889412020847 10462674 296 17841418538945026606 10940486 97 18189908530345928892 11014199 57 18408044017824178652 11809386 21 18261104141463517818 12107183 9 18197797660057024139 12760667 363 18410009953557543247 12990986 174 18410858762963300190 13631057 29 18335419063122540082 138480 1 15889122965233918357 13911852 28 18267303329944671911 14168556 18 18339639071040021512 14429380 30 18336549416763197850 14659021 117 18335135401706633578 14844126 61 18409733920035209187 14866123 147 18411141308331093993 14910700 183 17478038823514499952 14950920 106 16845292812216627987 15042514 8 18410579466173773345 15250474 111 18116985586497506794 15400415 2 17762619487145688472 15467298 65 18042398029269089834 15803439 3 17391884004576094541 16993438 75 18339641135896216151 17492 89 18410011070212396116 17859628 70 17689157138069069395 19246450 95 18268735865358615171 20101258 96 18341893013019221633 20771845 35 17771886488755289379 20775530 9 18187359973792361195 21133410 171 17543854257897349403 21133410 58 17980464987349803975 21796203 349 17905079127851664587 229767 44 18198645271604879129 23466295 7 18409452475128959817 23559900 14 18340473505149034632 329604 57 18334580183053170670 3383291 50 18339642218818526289 3421961 26 17979356683685374249 3737641 26 18196381522295578149 4073 2 18267022761654395226 437815 12 18337103575419302095 44802255 64 17388254542293745749 4616759 239 17986939762200427176 463206 1 18190747637769067771 484985 159 18335419037410615627 5104073 3 18271518694675472320 5309563 4 18339642372941918263 613672 6 18122881356396622627 6431902 208 18409727383116784926 6673363 416 18341062913013629252 6695519 79 16987980783572671810 7970288 3 18267020750660777903 > 508.39 14.65 6.24 1.02 26.9 3.04 -0.03 -17.35 0.93 -10.11 0.94 -1.26 -0.58 0.88 > 1101.943 > 275.5 > 2 5 10 $$$$