3698672 -OEChem-04242410363D 60 64 0 0 0 0 0 0 0999 V2000 3.9009 2.3522 1.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9307 -2.4262 -1.1392 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 2.1100 -0.4308 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1131 -0.4800 -1.6108 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7193 1.6348 1.3298 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 2.7759 0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 2.7541 -1.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4789 2.9044 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0894 2.8830 -1.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7922 3.5917 -0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 1.0201 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2068 -0.1854 -0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6726 1.2549 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 0.1372 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 -1.3266 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3541 -1.1086 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7587 0.3324 1.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1307 -0.9624 -1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2514 -2.1644 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6508 -0.7207 1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3975 -1.9677 1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3821 -1.2062 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1452 -1.2092 -2.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6265 -1.9299 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 -1.6877 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3872 -1.6906 -1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9539 -2.4457 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9560 -1.3586 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7829 -0.8766 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0201 -0.8754 1.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7058 0.1233 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9432 0.1244 2.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7861 0.6238 1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4756 3.7684 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2012 2.2143 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 2.1930 -2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 3.7468 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 3.4694 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 1.9081 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 1.8912 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 3.4380 -2.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 3.5982 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4653 4.6378 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3197 -0.6312 -2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9788 1.2957 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0763 -3.1466 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5431 -0.5679 2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0921 -2.7874 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3746 -1.0288 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9737 -1.0260 -3.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7968 -1.8702 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1590 -1.8752 -2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8282 -3.1051 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3749 -3.1064 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7285 -1.2604 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 -1.2584 2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3571 0.5041 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9959 0.5061 3.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7783 1.9975 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3312 1.9967 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 4 44 1 0 0 0 0 5 33 1 0 0 0 0 5 59 1 0 0 0 0 5 60 1 0 0 0 0 6 8 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 10 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 M END > 3698672 > 0.8 > 1 28 52 14 31 5 36 24 27 35 18 44 17 33 47 22 53 55 46 37 49 32 48 30 56 13 4 54 51 25 43 20 12 41 21 40 26 6 8 39 9 50 15 3 34 16 29 23 19 7 10 2 11 42 38 45 > 45 1 -0.57 11 0.11 12 0.11 13 0.47 14 0.09 15 0.47 16 0.09 17 -0.15 18 0.1 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.29 28 -0.14 29 -0.15 3 -0.84 30 -0.15 31 -0.15 32 -0.15 33 0.1 4 -0.6 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.9 50 0.15 51 0.15 52 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.4 6 0.37 60 0.4 7 0.37 > 6.2 > 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 1 5 cation 1 5 donor 6 11 12 13 14 15 16 rings 6 14 16 17 19 20 21 rings 6 18 22 23 24 25 26 rings 6 28 29 30 31 32 33 rings 6 3 6 7 8 9 10 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00386FF000000001 > 122.1517 > 60.92 > 10190108 129 18261676961399498026 10439779 11 18058734744616095817 10688039 33 18187358831362754732 10721379 63 16806471234905286134 10928967 22 13407630152085212481 11135609 12 18187356632582364852 11135926 11 17971467657697306860 11646440 116 18113897148075547322 11961588 58 11312055465575736780 12107183 9 18409449202464022643 12422481 6 18342455954482844217 12677640 9 18195241350614091019 13140716 1 17982989195911292170 13150687 139 10447932810866371024 13782708 43 17241042218967775387 14028597 1 17822003160583084962 14347424 109 18341607136217575608 14675019 173 17167861955091483269 14790565 3 17473266951492355572 15131766 46 16198153280291259682 15183329 4 18201444692259061739 15238133 3 18338244859001972926 15420108 30 17628626751075275732 15721738 202 17167867456996907846 15840311 113 17560249020613617455 20511986 3 17203601588693863367 20715895 44 17989215819884085939 21927370 108 17895184460574981036 22889206 1 17628906018159943008 23845131 108 17472693633361034365 24893992 56 18113340817774037587 249057 25 18270119153828123439 25223398 141 17750227011394371357 27425 322 14188993636657414946 2838139 119 18131068239026428139 3680242 22 18336557083490363065 4112364 45 17059776761997559523 4144715 1 18266189494717489299 4258327 124 11887089103579622994 437795 51 8214133062936065835 469060 322 17168991067348532532 5028188 123 17632014286787876052 5104073 3 18338520866770834531 513202 73 18113892715410724528 6009941 240 17459174201847092797 9555976 147 17846505884983811739 > 652.44 17.36 3.65 1.87 13.42 3.07 0.22 -5.77 -11.86 -1.03 0.85 0.57 0.17 -0.93 > 1440.16 > 348.2 > 2 5 10 $$$$