2283445 -OEChem-04182419503D 47 50 0 0 0 0 0 0 0999 V2000 -6.5254 -1.8263 0.0239 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1200 1.1815 0.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 0.6672 -0.5794 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7497 0.7696 -1.3553 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3927 0.7079 0.2463 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5448 -0.0077 0.4151 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5849 0.0458 0.7208 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0789 1.9449 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5336 1.4848 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2998 -0.3042 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0652 0.4096 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9619 -1.0740 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8071 -1.7147 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 -1.0881 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9814 -0.7089 -1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7444 -0.8920 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 0.0886 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 -0.1162 -1.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4842 -0.2993 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9853 0.0285 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 0.2872 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7263 -0.0055 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8160 -0.3551 1.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4956 0.3956 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6018 0.3986 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1964 -0.3722 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8760 0.3784 -0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2022 -0.0243 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9049 2.6011 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 2.4376 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9576 1.7630 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1522 1.9290 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7932 -2.7979 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5554 -0.8633 -2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1355 -1.1850 1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3278 0.1839 -2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0547 -0.1331 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0913 -0.7568 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1455 0.9619 1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2785 -0.2357 1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4135 -0.6422 2.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9040 0.7037 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8486 -0.6715 2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2784 0.6677 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6311 0.9498 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6815 -0.7915 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4471 -0.2535 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 25 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 20 1 0 0 0 0 7 25 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 24 27 2 0 0 0 0 24 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 2283445 > 0.8 > 1 4 27 48 15 46 43 41 44 31 42 14 49 50 20 55 51 19 8 5 34 54 21 47 28 36 26 32 18 52 35 56 6 24 10 53 3 13 16 45 33 37 17 40 2 11 39 7 12 25 38 9 29 22 30 23 > 38 1 -0.24 10 0.65 11 0.62 12 0.12 13 -0.18 14 0.03 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 0.12 21 0.34 22 -0.14 23 -0.15 24 -0.15 25 0.57 26 -0.15 27 -0.15 28 0.14 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.42 6 -0.7 7 -0.55 8 0.3 9 0.25 > 6.4 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 5 10 11 12 rings 5 5 6 8 9 10 rings 6 14 15 16 17 18 19 rings 6 20 22 23 24 26 27 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0022D7B500000001 > 86.9431 > 40.838 > 10076449 9 14129061408962135613 10299344 5 17967249810727843978 10674148 151 18335699464557569082 11315181 36 17968096456588662547 11409948 35 17489033640178089118 12089408 11 18333731338648981862 12104220 1 16443066084937336069 12144603 126 18187087282793696420 12838862 33 15985097492924349094 13673619 4 15574710304920549167 13885169 127 18341895186071823586 14117953 113 16272211903576643592 14251764 18 18186237342107600338 14251764 46 18413671318113018186 14429380 56 14045733834004168690 14444916 359 16370725915635669131 15131766 46 17625812035706064856 15301273 46 17775568637591173238 15347591 1 17129567197397626216 15419008 47 17418088811034835880 15461852 350 17060331964056825677 15510794 2 17632861927451540406 15849732 13 17489587874376529172 15980000 95 17749111093155458100 18335252 98 12684808901239860544 19301679 30 18265049142630161074 19841028 212 18341614760007195386 20105231 36 14923944544322883888 21150785 3 10519987066896837348 21267235 1 15430034357662254606 21403212 168 16774078471225779678 21772524 286 18116711807543905189 21792934 111 16988837286145480296 232437 2 17821727226931902018 23522609 53 17750256792676463892 23559900 14 14045444692015598675 246663 6 14923944543979829361 249057 3 17704069620507428728 2835820 82 17096354044254062722 3178227 256 16081370752411103648 335507 130 16081087082927910822 4093350 32 18131349670790696078 4339292 15 17631726206147066775 44389302 135 18261662698657699034 5219985 9 17821443569552993476 5381727 24 18413389865777344975 59682541 35 14418137317918837776 6009941 240 17561081440429837743 6081469 158 16630529519032875232 636775 72 17560806490442302473 636775 8 9943512026456467341 6441014 3 16884999626762182123 6691757 9 18410580604788649563 67123 10 16370727036948699256 9663363 56 16988562404391720984 999808 66 15213020449132005897 > 547.53 33.78 1.34 1.19 33.43 0.01 0.14 -5.39 -6.33 -3.79 -0.05 1.48 0.09 -0.85 > 1183.589 > 302 > 2 5 10 $$$$