60129798 -OEChem-04262421043D 54 57 0 1 0 0 0 0 0999 V2000 -0.3973 -2.6017 1.6272 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 -0.6464 -2.2364 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0897 -2.9808 -0.2583 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -0.4218 -3.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2444 2.0745 -1.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1095 1.3594 -2.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0914 0.6892 2.4173 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9601 2.4477 -0.6844 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2313 3.5637 0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0326 -1.2376 0.1807 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5148 3.2734 0.9896 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5418 -1.3767 -0.1162 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2258 -1.5105 0.7205 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4455 -0.3458 -1.2761 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9799 -1.7958 -0.1953 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7302 -1.0559 0.8192 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0846 -0.6435 -1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1095 -0.4873 -2.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 -2.0782 0.5389 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6294 1.0906 -0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6653 0.3807 1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 1.4330 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1834 -0.8659 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0584 0.2826 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0956 0.2474 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1100 -0.9790 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1485 -2.5884 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1479 -0.8859 1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 2.8570 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 1.3208 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0142 0.1899 1.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9323 1.2912 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6829 -2.3721 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 -0.6120 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 -2.7003 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6628 -1.6985 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1239 -2.5764 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5178 -3.4121 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4670 0.0603 -2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 -3.8209 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9996 -1.5520 2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2063 0.0847 1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0795 -1.2481 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5474 -2.7386 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8961 -3.3607 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1776 -2.7775 -0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 -1.7485 2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 2.9574 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3782 1.2921 -2.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7557 0.1652 2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6166 2.1220 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3162 2.6539 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7086 4.2348 1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6490 3.0652 -0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 38 1 0 0 0 0 2 14 1 0 0 0 0 2 39 1 0 0 0 0 3 19 1 0 0 0 0 3 40 1 0 0 0 0 4 18 2 0 0 0 0 5 20 1 0 0 0 0 5 48 1 0 0 0 0 6 24 1 0 0 0 0 6 49 1 0 0 0 0 7 21 2 0 0 0 0 8 30 1 0 0 0 0 8 54 1 0 0 0 0 9 29 2 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 29 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 21 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 19 23 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 29 1 0 0 0 0 23 25 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 30 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 31 2 0 0 0 0 28 47 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 60129798 > 0.8 > 1 5 4 3 2 > 42 1 -0.68 10 -0.81 11 -0.8 13 0.28 14 0.48 15 0.14 16 0.33 17 -0.12 18 0.49 19 0.42 2 -0.68 20 -0.06 21 0.49 22 0.03 23 -0.14 24 0.05 25 0.03 26 0.27 27 0.27 28 -0.15 29 0.62 3 -0.68 30 0.08 31 -0.15 32 -0.15 38 0.4 39 0.4 4 -0.57 40 0.4 47 0.15 48 0.45 49 0.45 5 -0.53 50 0.15 51 0.15 52 0.37 53 0.37 54 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 > 2.6 > 18 1 1 acceptor 1 1 donor 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 17 18 rings 6 12 14 16 20 21 22 rings 6 15 17 19 23 24 25 rings 6 23 25 28 30 31 32 rings > 32 > 6 > 0 > 0 > 0 > 0 > 1 > 168 > 0395820600000001 > 103.9343 > 91.511 > 10369192 42 16199584839676830720 10670039 82 18339370742620931444 10863032 1 18339925896327261539 11578080 2 18040428868003358837 11595378 159 18059852895884679202 11640471 11 17702363101504987454 12156800 1 11699768726159644621 12363563 72 15357697491786412470 12403814 3 17775276192840876463 12422481 6 17096091273574529445 12633257 1 18041837290837598928 12788726 201 18267318683994111625 12892183 10 18412539886594299034 13140716 1 17975696413528804154 13224815 77 18343017787749731618 133893 2 16155145817544069239 13583140 156 17916860201780596850 14081887 123 18341058445223475081 14178342 30 18262236595310793986 14223421 5 18261670377008579878 14341114 328 18341338893386302611 14787075 74 18190456254370889507 17349148 13 18186798131829920678 17974551 9 17540269652320824152 18981168 100 16701744838990839077 20715895 44 17895739709240564885 21033648 29 17390787765239020453 21756936 100 18270682082322668356 23227448 37 18269271275069013097 23419403 2 18122040247613870725 23559900 14 17985290494363377031 392239 28 18337390551415351105 469060 322 17416950898029943639 5081480 168 16413814617335938556 57527293 21 17704080581828866743 57527585 21 16415197807010891081 6287921 2 18338806619561261022 6442390 28 15984829280463920255 7097593 13 18046911476516918954 > 595.76 9.05 3.24 2.2 3.93 1.66 -0.91 0.41 4.79 -1.57 0.7 -0.07 0.09 -0.85 > 1321.309 > 311.1 > 2 5 10 $$$$