70306189 -OEChem-03282404383D 60 64 0 1 0 0 0 0 0999 V2000 2.4989 0.8979 -1.6279 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7882 -1.6099 1.9909 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4545 3.4541 1.3055 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 0.9760 0.1500 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4407 -2.8885 0.8011 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4554 -2.7523 -0.0696 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6013 2.7553 0.5618 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5471 3.7585 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 1.8422 -0.4799 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1370 4.7323 0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 5.3842 1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1013 4.3355 2.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 1.0507 -1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8377 0.1695 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 1.2033 -2.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1743 0.5729 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7787 -0.5593 -1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 0.4747 -3.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 -0.4067 -2.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0557 -0.3393 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 -1.4667 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2966 -0.9139 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7937 -0.7925 1.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3439 -2.1396 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7050 -1.6858 0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9745 -1.8826 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1187 -0.8672 -1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5831 -3.7696 1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8869 -2.4239 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3140 -1.5992 -1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6889 -2.3629 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4336 -3.1473 3.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1726 2.1543 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3773 3.2471 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0111 4.3270 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5997 2.4743 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8205 4.1940 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7261 5.5004 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4714 5.9941 2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4519 6.0629 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 4.0092 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 4.8352 2.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 3.7417 3.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7809 0.6174 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7654 0.0638 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3989 1.8855 -3.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 0.5928 -4.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5813 -0.9668 -3.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 -0.6444 2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4539 -2.1618 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6072 -1.5912 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8480 -0.2809 -2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0317 -4.7031 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5826 -4.0022 2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1709 -3.0138 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9588 -1.5715 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6219 -2.9205 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9943 -2.2084 3.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5128 -3.8303 3.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4456 -2.9294 2.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 41 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 28 1 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 2 0 0 0 0 14 45 1 0 0 0 0 15 18 1 0 0 0 0 15 46 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 27 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 29 2 0 0 0 0 26 51 1 0 0 0 0 27 30 1 0 0 0 0 27 52 1 0 0 0 0 28 32 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 70306189 > 1.2 > 1 44 23 15 48 79 52 27 45 63 70 6 86 49 41 31 57 80 64 42 55 58 5 75 81 54 77 65 51 53 84 17 60 62 39 73 74 30 78 12 21 34 83 24 66 36 35 20 82 56 47 40 22 76 18 85 43 61 10 50 59 72 16 29 32 2 38 28 69 3 68 25 9 8 71 14 67 7 33 11 26 19 37 46 13 4 > 40 1 -0.57 12 0.27 13 -0.14 14 -0.15 15 -0.15 16 0.72 17 0.05 18 -0.15 19 -0.15 2 -0.28 20 -0.09 21 -0.05 23 -0.01 24 -0.3 25 0.14 26 0.14 27 -0.15 28 0.26 29 -0.15 3 -0.9 30 -0.15 31 -0.15 4 -0.73 41 0.36 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.31 50 0.15 51 0.15 52 0.15 55 0.15 56 0.15 57 0.15 6 -0.71 7 0.27 9 0.44 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 6 acceptor 5 2 20 22 23 25 rings 5 5 6 21 24 26 rings 6 13 14 15 17 18 19 rings 6 22 25 27 29 30 31 rings 6 3 7 8 10 11 12 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0430C98D00000001 > 50.4359 > 55.929 > 10074138 170 18056768637115382745 10928967 22 18261663882771199762 11387372 6 18050858710196781230 11456790 92 18337972147182690787 11621639 183 17052973860914861664 117089 54 16880214457599955699 11991303 11 17980762636323511933 12342043 65 17752773700016556539 12549972 3 18119221074199319013 12633046 712 18264203776796184933 12788726 201 17982992484938641749 13135754 10 18200040529557358868 13383661 66 18187662309573831514 14020679 6 17117765743643931991 14844126 61 17772443747518321596 15324884 4 17608903694300809535 15361156 5 18059841832534501108 15878777 1 15071108695206985013 20775530 9 17968653946974545163 21049683 118 16763064430737239889 21120745 212 18340497689993677916 21716022 299 17898030133094146716 21796203 349 18198074761865690998 22440779 20 18201442445479743120 23559900 14 17824532196800123495 244849 19 17975945943040064101 24893989 43 14879861888728359136 24941158 1 17834401498632271081 3418910 222 18412259542123129824 3737641 26 17970069052867276943 42626532 9 18129654181031637042 437815 12 18410002265497693799 4408954 64 18048914959065876603 44802255 64 17538565409636173972 484985 159 18262514776253453239 497634 4 18188209793544198516 504843 32 17903925457019088677 513202 73 17917431973733812990 57816373 69 18198630024097373407 5912855 24 18267026055625221058 86090 222 17461431718457993435 > 626.88 13.56 6.4 2.84 16.44 8.39 -0.64 -21.68 2.34 -8.26 6.28 -2.94 -0.17 1.53 > 1372.089 > 342 > 2 5 10 $$$$