68057120 -OEChem-04262402593D 52 55 0 1 0 0 0 0 0999 V2000 -9.4983 -1.6219 -0.0141 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.3357 -2.4764 1.6125 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.0717 -0.4418 1.7616 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6182 1.5958 1.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6418 -1.4721 0.4813 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 1.3599 0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1532 -2.2652 -1.5371 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0737 -0.2580 -1.0788 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3443 1.8078 -1.3866 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3367 0.9500 0.3913 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7746 0.5636 -1.4749 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0024 -0.0261 0.4691 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4186 -0.9401 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 2.2344 0.4644 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1363 -1.4498 -1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3903 -1.2490 1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 -0.0869 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3985 0.2102 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 1.7811 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0390 -2.2563 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 1.0933 0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5082 3.6851 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9367 -1.0896 -1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0681 0.1127 1.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1263 1.3599 0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5334 0.9769 -0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5548 1.3980 -1.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9564 0.0891 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0088 -0.2320 -1.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2694 -0.8338 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1839 -0.7015 -1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1607 -0.4859 0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5123 -1.3312 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 2.1807 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6992 -1.3443 2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1377 -2.0448 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7941 0.3001 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1717 0.9443 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9780 -2.7929 -0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 4.0091 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7191 4.3562 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 3.8161 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6395 -1.4405 -2.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7520 0.2145 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6460 0.2427 2.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3395 0.9274 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9807 1.3335 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 1.4249 -2.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8082 0.5902 -2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9383 -0.1271 -2.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0215 -0.9587 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1684 -0.5676 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 21 2 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 6 38 1 0 0 0 0 7 15 1 0 0 0 0 7 20 2 0 0 0 0 8 18 2 0 0 0 0 8 23 1 0 0 0 0 9 19 1 0 0 0 0 9 27 2 0 0 0 0 10 25 1 0 0 0 0 10 26 2 0 0 0 0 11 26 1 0 0 0 0 11 28 1 0 0 0 0 11 49 1 0 0 0 0 12 28 2 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 14 34 1 0 0 0 0 15 23 2 0 0 0 0 16 24 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 19 25 2 0 0 0 0 20 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 68057120 > 1.2 > 1 54 73 38 31 69 20 37 15 67 62 43 40 72 34 16 13 50 46 26 21 24 52 22 48 32 29 53 45 42 35 12 14 51 9 28 55 36 18 57 68 66 60 49 17 44 56 11 10 61 39 25 65 2 47 5 23 58 63 7 4 6 71 3 8 41 30 70 33 59 19 27 64 > 41 1 -0.34 10 -0.62 11 -0.6 12 -0.62 13 -0.15 14 0.44 15 0.23 16 0.26 17 -0.15 18 0.4 19 0.17 2 -0.34 20 0.04 21 0.54 23 0.16 25 0.16 26 0.41 27 0.16 28 0.41 29 -0.15 3 -0.34 30 -0.14 31 -0.15 32 0.16 33 1.16 37 0.15 38 0.37 39 0.15 4 -0.57 43 0.15 47 0.15 48 0.15 49 0.4 5 0.05 50 0.15 51 0.15 52 0.15 6 -0.73 7 -0.57 8 -0.62 9 -0.62 > 8 > 12 1 11 donor 1 4 acceptor 1 6 donor 1 8 acceptor 1 9 acceptor 3 10 11 26 cation 3 11 12 28 cation 3 5 7 20 cation 5 5 7 13 15 20 rings 6 12 28 29 30 31 32 rings 6 8 13 15 17 18 23 rings 6 9 10 19 25 26 27 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 040E782000000001 > 75.5722 > 61.398 > 10 15 13470687053005302520 10029044 110 10735891556407705555 10533779 47 17560819710098353199 10625338 86 12751239190155534762 10669705 176 12179852684114569440 11146346 60 15338833196764581389 11297010 23 12612749082983958328 11374522 79 18114460068386437978 11411753 29 18333724719562132133 11456790 92 17060342950815426915 11828532 37 18187372072852592066 12047536 79 13685755856783591701 12124843 1 14634869704723991318 13150687 139 12757150147871724192 13668630 136 18186518813195538621 13673619 4 18333729113350150869 13685833 64 18272365361314749076 13782708 43 18334569188132110789 14347424 109 17418373631416315096 14359421 15 17822290137360946986 150020 25 12179852705794893609 15183329 4 14418132902660789789 15350500 55 10807937063388758247 15419008 145 17632587024850965921 15455200 26 15264563240299837851 15510794 2 18334850632790901077 15510800 12 18410017623889358694 16994733 274 9943806664784721445 17134984 74 17967811618684487426 1754911 235 12757147979060769683 1818759 1 18410860953433869238 19301679 30 18059582355958547024 195137 95 12391518559628937563 20156587 128 14201661032383985637 2026 5 18187925036606558818 20721686 124 12035720995566212712 21365058 113 17967534601393772381 21585481 151 18260833726713338235 21585482 310 18411141337483515047 21781051 124 17894917346924871443 22149856 69 17060337393459866450 22864921 267 15769507443172174342 23576562 1 12396883141475334967 24771293 8 11815897847584283875 255183 451 18114185258513448061 3178227 256 18060699494521852918 3383291 50 18411135839952340795 404807 78 17821737151931962698 44249763 50 11600005458258538897 4461854 278 17632576059303853590 4516262 110 8214140759945046560 504579 68 14996283608936910120 5283384 27 9583517616310201477 5372103 7 8430312428918521694 5719381 82 18040714761989616346 58083652 198 17346018040206112913 5937810 71 10737549619989923303 6058803 2 15910203326074758677 6204607 403 15050014647260668898 636775 72 12103578468265869587 636775 8 18114185220084984470 9962374 69 18200863093077749445 > 611.59 33.22 2.59 1.79 20.15 1.18 0.05 -29.8 -11.19 -1.76 0.01 0.1 -0.32 3.04 > 1335.206 > 333.9 > 2 5 10 $$$$