5055072 -OEChem-04252421023D 50 53 0 0 0 0 0 0 0999 V2000 -3.2960 -0.5967 0.1378 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3654 -3.5195 0.3705 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6718 -2.8519 0.5765 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4522 -2.8402 -1.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2408 -0.5528 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 -2.0039 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8618 0.7336 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 -2.2509 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8956 -0.7568 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9992 0.7498 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3035 -1.6037 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0043 -1.2414 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2194 1.6238 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1064 1.9013 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 0.8059 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1403 -3.0033 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9702 -1.6147 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0592 3.2139 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7051 3.1416 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 2.0461 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6669 -3.7469 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0026 1.7583 -1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 2.2905 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6992 4.5400 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0348 -5.1384 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1360 2.5707 -1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6870 3.1028 1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4782 3.2429 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 0.0341 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5727 0.7932 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2512 1.1857 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7249 -0.2448 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2449 -0.8812 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0566 1.8949 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8351 -0.0789 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 -4.0002 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0180 -1.5368 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1076 4.0450 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8682 2.0895 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7468 1.2378 -2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9461 2.1872 1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7582 4.5233 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2221 5.3220 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6197 4.8117 1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4241 -5.6749 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8022 -5.1291 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1659 -5.6813 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7525 2.6794 -2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9539 3.6258 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3609 3.8752 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 33 1 0 0 0 0 2 8 1 0 0 0 0 2 21 2 0 0 0 0 3 11 2 0 0 0 0 3 21 1 0 0 0 0 4 16 1 0 0 0 0 4 17 2 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 16 2 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 12 2 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 12 32 1 0 0 0 0 13 22 2 0 0 0 0 13 23 1 0 0 0 0 14 19 1 0 0 0 0 14 34 1 0 0 0 0 15 20 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 40 1 0 0 0 0 23 27 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 5055072 > 0.8 > 1 72 77 35 70 61 25 68 13 46 24 79 59 67 33 63 43 47 64 34 11 80 20 39 22 31 65 56 71 51 16 27 36 52 41 15 19 78 14 66 74 3 55 37 60 45 73 75 48 21 44 54 26 58 23 69 50 57 6 4 28 8 38 29 49 18 40 10 2 76 30 12 32 5 17 53 9 42 62 7 > 39 1 -0.87 10 0.51 11 0.41 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.16 17 0.16 18 -0.14 19 -0.15 2 -0.62 20 -0.15 21 0.48 22 -0.15 23 -0.15 24 0.14 25 0.14 26 -0.15 27 -0.15 28 -0.15 29 0.15 3 -0.62 32 0.15 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 48 0.15 49 0.15 50 0.15 8 0.31 9 -0.15 > 5 > 8 1 1 donor 1 4 acceptor 3 1 3 11 cation 3 2 3 21 cation 6 13 22 23 26 27 28 rings 6 2 3 8 11 12 21 rings 6 4 5 6 9 16 17 rings 6 7 14 15 18 19 20 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 004D226000000001 > 96.8207 > 40.733 > 10439779 11 18266447879770629616 10675989 125 18268993076957436792 10937287 8 18409166593594788283 11059845 2 18193809713923558984 11408170 253 17546462519086450380 12107183 9 18261657213487991994 12788726 201 18194383701806474875 12925494 130 18410854386597600936 13540713 4 18340503226290983494 13955234 65 17756710733275236571 13965767 371 17894905201005258502 14223995 32 18271234041407852824 14251764 75 18341335513690743433 14790565 3 18339364033670895009 14848178 96 18341047428458320017 15142526 21 18337110069135494851 15276724 80 18342458175672507375 15320295 44 18058999598295887325 15326921 28 17910940663832729752 16992779 147 17981061717135774457 1768 85 18266187136874960473 19053607 189 18270948133523687296 19309040 13 18131355210849803757 20238998 120 17689437505193209371 20715895 44 18412540981916513264 21033648 29 18260276221886813399 21049683 118 17603585176000027131 21716022 299 14690322345056993959 22122407 14 17908998604255119097 23522609 53 17559114265070254185 23559900 14 18342461396634020510 23569914 2 16339449384926474960 23845131 108 18188493467834795339 24204213 92 17270613357122773014 27425 322 18270397171229651671 2748736 6 18340475733836037080 283562 15 18335978770893299699 2838139 119 18412539946639503766 376196 1 18412262830918000398 4144715 1 18262805206785960002 4487111 67 17474109181641639852 44880168 125 13768198381444165392 5104073 3 18187365411062891251 53794403 172 18410299081496335380 550186 72 17546728617609716670 57527585 21 18054492871019942478 5951187 136 17985273980066391885 6036956 94 17831579043509959221 6371009 1 18196364819162561105 6371380 46 18264493893031349622 7970288 3 11276881543375152352 9849439 229 18408044013439059821 9961470 85 18411982459942901280 > 556.3 15.92 7.11 0.99 6.38 2.98 -0.09 -25.13 -0.3 0.67 1.69 0.81 -0.06 2.68 > 1224.523 > 295.3 > 2 5 10 $$$$