56493095 -OEChem-04262412083D 57 60 0 1 0 0 0 0 0999 V2000 -5.0528 3.1558 0.5292 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 0.3696 -3.0046 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3313 3.5108 -0.8484 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5357 3.9736 1.6242 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 -0.5954 0.9853 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6516 0.2768 2.1622 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3771 0.5231 0.2538 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 -0.1703 -1.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8164 -0.0198 -0.4701 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7649 1.8092 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8193 0.4934 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2960 2.9665 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6038 1.4887 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7014 -0.5729 -0.4457 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2297 -1.9328 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2047 -0.4591 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2226 -2.9870 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7227 -2.1307 1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7087 -4.2392 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2087 -3.3828 1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9137 0.0277 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2017 -4.4370 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0590 0.2320 -1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0819 0.4671 -2.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2403 0.2437 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 0.7660 -3.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2804 -0.6474 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3467 1.1457 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4267 -0.6367 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4929 1.1564 1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5329 0.2652 1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6770 -0.6603 1.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9197 2.0145 -1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 1.8258 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2839 -0.4785 0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9857 0.7083 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8353 3.9116 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0928 2.8089 1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4912 1.2730 1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6691 1.4574 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8786 -0.4592 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8389 -2.8462 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7188 -1.3407 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 -0.0805 -2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7024 -5.0603 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5869 -3.5389 2.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5786 -5.4123 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7134 -0.1586 -3.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 1.2850 -4.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9497 1.4116 -2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2135 -1.3659 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5460 1.8481 1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1952 -1.3569 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5703 1.8615 2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4910 -0.5111 2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0907 -0.4736 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 -1.6927 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 5 16 2 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 8 21 1 0 0 0 0 8 44 1 0 0 0 0 9 21 2 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 22 2 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 56493095 > 1 > 1 35 26 31 28 47 46 33 2 42 19 34 45 29 24 44 12 27 23 25 15 16 17 37 43 40 4 41 32 6 38 39 9 18 22 30 7 11 3 8 36 21 13 5 14 10 20 > 42 1 1.09 10 0.27 11 0.27 12 0.11 13 0.11 14 0.47 15 -0.14 16 0.57 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 0.44 22 -0.15 23 0.17 24 -0.14 25 0.05 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.08 32 0.28 4 -0.65 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.36 7 -0.81 8 -0.49 9 -0.57 > 8 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 5 2 9 21 23 24 rings 6 1 7 10 11 12 13 rings 6 15 17 18 19 20 22 rings 6 25 27 28 29 30 31 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 035E042700000001 > 88.4186 > 50.765 > 10074138 170 18409456890750569843 10319926 262 18341900696994997062 10930396 42 18130222765992992219 11059845 2 18334854966117464660 11062273 23 18340223963738953435 11331351 85 17604426285547670316 11399510 152 18198892786138166802 11443803 9 18335136441996164825 12616971 3 17167866378390189678 12788726 201 18045804517838143663 13540713 5 17750531726227760204 13583140 156 17989207049102165734 14190465 44 18410859858734543973 14395042 24 18188220879482497635 14844126 61 18338799026496951251 15021287 119 16805324387889052196 15131766 46 15938975320933123365 15183329 4 11314847100093139302 15188451 53 18189043364918373582 15320294 125 17749395806600175901 15324884 4 17488206862070856997 15326921 28 18118114776207230293 15328829 1 17676761046514658947 16990366 60 17615408495154352275 17349148 13 17677337245962659846 18470217 77 18129088082729829361 19246450 95 17314782997540346877 19301679 30 18191328137470829619 21033648 29 17846225440339972100 21133410 221 17773569746094349200 21304303 282 18337378358942227343 21814621 53 18201723921168862946 23522609 53 17605016800437790660 23559900 14 18128561300326704134 23929065 36 18341888637032778259 244849 19 17702965650835449582 312425 54 18335977585196885490 314194 84 15864061075632804600 3383291 50 18413114961878460275 3504750 166 18259977189152784150 397830 11 18059574758751860674 4073 2 18412544310743072794 4144715 1 18341900709837876264 44880168 125 17750510677279038998 5028188 123 18335146397983649086 5080951 261 18262783151474514191 5104073 3 17822866380269335724 5364581 5 18128249180600710584 58260988 114 16660658392470871059 5969126 39 17987224698963378591 6009941 240 18342450418718185264 6058803 2 17606424256540542221 6691757 9 18336262358555355477 9555976 147 18410293609965950128 9981440 41 18271533005380141775 999808 66 14129346143909149520 > 627.82 19.82 4.49 2.4 31.97 1.83 1.54 -2.58 -12.61 -15.05 -1.49 4.27 -0.43 -1.01 > 1325.997 > 353.4 > 2 5 10 $$$$