51359036 -OEChem-04192420253D 44 47 0 0 0 0 0 0 0999 V2000 -3.0562 -1.5461 -0.8135 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 0.2507 -0.2319 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2898 2.1083 -0.4743 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 -0.6967 -0.1312 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1955 -2.4885 0.8099 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1640 -0.6925 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7425 0.3407 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7254 -1.8003 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3194 -1.8125 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5728 1.3917 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 0.1997 -0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1295 -2.2141 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6215 -2.0288 1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3927 -0.0153 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 -1.1687 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 1.6255 -1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0141 2.1236 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0937 3.3229 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6523 2.5911 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7745 3.0893 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6896 -3.3227 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4692 0.9214 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0475 -3.3368 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2205 -2.2358 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 4.3559 1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8081 1.0379 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3605 -0.1552 -2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0188 0.8662 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 1.0409 -1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7942 -2.8832 1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 -1.3332 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3401 1.0681 -1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 1.9658 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6791 2.7637 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 3.6533 1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1933 -4.0389 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8055 -4.0589 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0647 -1.8253 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4382 3.9045 2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2751 5.1674 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6409 4.8089 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7309 1.4601 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9269 1.8314 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6833 0.3841 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 24 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 22 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 29 1 0 0 0 0 12 21 2 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 25 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 51359036 > 0.8 > 2 22 1 24 9 19 10 15 26 17 18 12 8 20 13 7 6 5 11 25 4 21 23 16 14 3 > 36 1 -0.28 10 -0.14 11 -0.18 12 0.14 13 -0.11 14 0.01 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.71 23 -0.15 24 -0.01 25 0.14 26 0.28 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.33 5 -0.57 6 -0.33 7 0.32 8 0.23 9 0.14 > 5 > 7 1 1 acceptor 1 3 acceptor 3 4 5 9 cation 5 1 12 21 23 24 rings 5 4 5 6 8 9 rings 6 10 16 17 18 19 20 rings 6 4 9 11 13 14 15 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 030FAD3C00000002 > 53.4461 > 35.638 > 10411042 1 18051414264701769847 1100329 8 18120929499834793810 11578080 2 16986626133142693487 11582403 64 15289822259929502989 11646440 116 18046072815633696451 12107183 9 18047180853077360858 12107698 1 18269556212396058436 12390115 104 18335710425203409668 12516196 113 18123467439017987511 12788726 201 18337102462163202331 12954195 1 18411144649531047438 13140716 1 18116431440847077930 13540713 5 18188197716138794954 13631057 29 18335978782833189598 14363568 33 17471582499988793321 14787075 74 17899126402063973694 14790565 3 18051978013318771553 14955137 171 17905056098464240107 15131766 46 15623394635884700312 17138139 8 17766231529182505989 18603816 31 12469733522262936944 20510252 161 18335978769922128050 21049683 271 17755582990690072375 21236236 1 18408322207329625710 21756936 100 18272084951300179572 23557571 272 18341617048701641574 23558518 356 18261684709299011878 23598288 3 18342727503484490982 23845131 108 18120662323426586913 25147074 1 18041271094216124946 283562 15 18335137647758751274 350125 39 18334572482071086350 392239 28 18266176312882161088 4058900 60 17694796124812422313 469060 322 17167856495723299916 474 4 17979070488086242969 497634 4 18186798110797689998 5048184 11 18337672988634079728 5104073 3 18261380141000134426 5171179 24 17844235453338038145 56638632 10 16968604342957539857 57527585 21 18201423792526259013 59755656 520 18265902362972957092 633830 44 17768526093331689069 7808743 9 18339924814381073312 > 507.5 10.66 5.14 1.12 16.3 1.35 0.05 4.39 -0.83 -8.87 1.79 -0.35 0.29 -2.02 > 1124.323 > 274.7 > 2 5 10 $$$$