69851720 -OEChem-05062416113D 61 64 0 0 0 0 0 0 0999 V2000 -2.1521 -1.9002 -1.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 -1.3057 0.6086 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6452 1.2159 -0.0962 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8084 0.3173 0.1535 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 -0.9151 0.5038 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -1.6818 -0.4795 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6679 -0.0772 1.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0023 3.5972 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1031 2.6283 -1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2127 2.8287 1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 1.8745 -1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5389 2.0687 1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 4.3154 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4929 0.1018 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9358 -1.1502 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7837 -2.2519 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6016 -0.7773 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5133 -1.3508 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1433 -2.0704 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0548 -0.5454 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2431 -0.9993 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 -0.5127 1.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4819 -1.5695 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8463 -0.6100 1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4779 -1.1979 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9555 -1.9671 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4420 -1.9171 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5654 -0.5913 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9828 0.0651 -1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5416 1.3304 -1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2160 1.1547 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6640 1.8927 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7921 4.3539 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2783 1.9049 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 3.1739 -2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1922 3.5197 1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 2.1191 1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4189 1.1386 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2610 2.5652 -1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3791 2.7735 1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5945 1.4609 2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1751 3.6067 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 5.0214 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 4.8797 -1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3986 -3.2566 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8147 -2.9221 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3754 -1.0697 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2656 0.5207 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6469 -0.9019 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 -0.4879 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 -0.0556 2.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0433 -1.9787 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 -0.2351 2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1959 -2.5234 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4160 -2.5122 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 -2.9440 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1949 -1.3477 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8814 -0.3816 -2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8805 1.8776 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2886 1.5485 2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0963 2.8777 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 25 1 0 0 0 0 2 27 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 14 1 0 0 0 0 4 17 2 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 5 50 1 0 0 0 0 6 23 1 0 0 0 0 6 25 2 0 0 0 0 7 28 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 M END > 69851720 > 1.2 > 1 43 27 6 65 72 90 61 38 2 49 48 5 33 76 69 15 54 13 82 86 37 64 66 34 81 18 25 45 31 74 71 56 3 85 70 35 51 67 62 79 88 47 28 42 77 59 84 63 44 78 89 60 91 73 23 87 39 41 55 9 53 24 22 8 46 30 29 21 32 7 58 17 16 52 20 10 92 68 40 83 14 50 75 57 12 36 11 4 19 80 26 > 38 1 -0.57 11 0.37 12 0.37 14 0.41 15 0.09 16 -0.15 17 0.17 18 0.54 19 -0.15 2 -0.36 20 0.14 21 0.12 22 -0.15 23 0.16 24 -0.15 25 0.39 26 0.14 27 0.28 28 0.17 29 -0.15 3 -0.84 30 -0.15 31 0.16 32 -0.15 4 -0.62 45 0.15 46 0.15 5 -0.55 50 0.37 51 0.15 52 0.15 53 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 7 -0.62 > 9.2 > 9 1 1 acceptor 1 3 cation 1 4 acceptor 1 5 donor 1 7 acceptor 6 3 8 9 10 11 12 rings 6 4 14 15 16 17 19 rings 6 6 21 22 23 24 25 rings 6 7 28 29 30 31 32 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0429DA4800000001 > 104.951 > 45.672 > 10369192 42 17275105028670399895 10454371 7 18341338824915057264 10595046 47 18336265657074700402 10838868 160 18127963312874983856 10940486 97 17986385813808231783 11017883 126 17387983233901069620 11101153 10 18409169930562961068 11991303 11 17131827711969507806 13560911 43 17676485068373972220 13726171 33 18268431235369562689 14394314 77 18338243669640072681 14840074 17 13686301249000124628 14856354 85 18337675316475173775 15183329 4 18273219703445427128 15276724 80 18341614793664241940 15361156 5 18130503128335945359 15419008 145 18262504903036256808 15419008 47 18131627894271072248 17686467 74 18262798596514585203 17899979 19 18260830402065922013 19611394 137 17971481947058626091 20691028 202 17982450391431520896 21781055 127 9222401808639775579 22956985 138 17323249572714784115 34797466 226 17775291569314341862 3552219 110 18187937174906368729 4098825 35 18341898429590381478 4197921 191 18260269651304223340 497634 4 17988648454145187105 5265222 85 18059573645844148174 550186 72 18336547123251032260 6057620 51 18261391191234412626 7237137 82 18272931609607608522 > 621.9 22.5 3.76 1.32 27.49 4.27 0.07 -2.12 -1.53 -2.28 -0.54 0.82 0.26 -0.1 > 1329.18 > 341.3 > 2 5 10 $$$$