60185045 -OEChem-04242419113D 72 77 0 1 0 0 0 0 0999 V2000 -3.4745 -1.8742 2.2467 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0894 -0.5541 -2.8681 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4207 5.8202 0.6839 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1183 -1.3976 0.4558 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1645 -1.4649 -0.7465 N 0 0 1 0 0 0 0 0 0 0 0 0 1.6534 2.2498 -0.6239 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7696 -2.1601 1.1591 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2884 -0.8684 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 -1.3477 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7194 -1.1075 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7515 -1.7902 -1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1836 0.6170 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4845 0.8974 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5433 -0.0779 -1.1194 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4765 1.8238 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3268 -1.6421 1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4941 -1.5994 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 2.8401 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5174 -1.7797 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8145 0.0002 -2.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7330 -2.9870 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7262 -1.0924 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7686 2.1821 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8893 2.9843 -0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9788 -3.0099 -1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9719 -1.1203 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1873 4.1899 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2078 -2.5044 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0059 -1.9129 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0668 3.5284 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1024 4.5158 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -3.0599 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7295 -0.8893 1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0328 -3.1338 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0969 -1.0603 1.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 6.7848 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6947 -0.6370 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 -2.3320 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 -1.9693 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2186 -0.2418 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 -2.8425 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6133 -1.7324 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 0.1940 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2982 -0.8907 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 -2.7428 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1115 -1.0456 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8351 1.0374 -2.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 -0.5285 -3.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8440 -3.7271 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8658 -3.3051 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5544 -0.0703 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9181 -1.7067 1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5389 1.4327 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7485 3.7091 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7127 2.3178 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1203 3.4935 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8096 -2.3860 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1589 -4.0301 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8465 -0.8186 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8622 -0.3873 -0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 4.9171 -0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0668 -2.4707 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4612 -3.2095 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0662 3.7979 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 -0.4897 -3.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1290 -3.8771 -0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2512 0.0184 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5919 -4.0071 0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7066 -0.2916 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8166 7.7659 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0717 6.8193 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 6.6305 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 20 1 0 0 0 0 2 65 1 0 0 0 0 3 31 1 0 0 0 0 3 36 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 24 1 0 0 0 0 7 34 2 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 18 27 1 0 0 0 0 19 29 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 30 2 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 31 2 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 32 34 1 0 0 0 0 32 66 1 0 0 0 0 33 35 2 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > 60185045 > 1 > 1 13 27 15 9 7 5 26 17 10 4 25 21 16 11 22 23 14 8 18 19 31 28 30 20 12 3 6 29 2 24 > 38 1 -0.57 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 16 0.57 17 0.06 18 -0.15 19 0.41 2 -0.68 20 0.28 23 -0.15 24 0.26 27 -0.15 29 -0.14 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 -0.15 34 0.16 35 0.16 36 0.28 4 -0.51 5 -0.81 53 0.15 6 0.05 61 0.15 64 0.15 65 0.4 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.62 8 0.16 9 0.22 > 8.4 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 6 cation 1 7 acceptor 4 4 8 9 10 rings 5 6 12 13 15 18 rings 6 15 18 23 27 30 31 rings 6 17 21 22 25 26 28 rings 6 5 8 11 12 13 14 rings 6 7 29 32 33 34 35 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 039659D500000001 > 98.1884 > 66.153 > 10006869 2 18341331192900733676 10411042 1 18410852166162916203 10439779 11 18200318848445822377 11062273 19 18265059217811281990 11136131 41 17907570686094621937 11331351 85 18412825755291067423 11445158 3 16629378394397975242 11456790 92 18188221940376213531 11578080 2 17202207300554230962 11720765 8 18339071713944076929 12166972 35 17822006506304923614 12293681 160 17542550387815174460 12516196 113 18408879646350279435 12788726 201 18263383428766995963 13140716 1 18410576158468810648 13540713 5 17897469215393082758 13692114 37 17909551653918292109 13757389 114 17833564396785259188 13782708 43 17845093966120129926 13835254 42 18339073796770840834 14068700 675 18335132077381243282 14400156 260 18266482978216920817 14415360 78 17401196171862442989 16992752 21 18410862045204934350 17980427 26 17620740022298209621 18365409 1 18048592617285920493 19301679 30 18338796685091460890 19319366 153 17829342615710546660 20642791 13 18190743033896325378 21304303 172 18338235955540224762 21304303 94 8286211577949661944 2132832 1 18114187410644678806 21344244 78 18337940281865812018 22889206 1 17623274383610538280 23559900 14 17095806632611348975 23845131 108 17402324876303366264 23929065 36 18267294340061053128 24771293 8 18131070475923934043 25147074 1 17896621513255353606 376196 1 17119458428946758349 3882209 13 18411125944637399273 4015057 19 18262796406218810851 4058900 60 17472145445589965285 6004065 56 18264763427730237963 6697151 62 18340200925270483943 9658208 31 17620768180425282140 9896288 288 18194955241599335290 > 703.33 14.27 7.24 1.64 8.05 16.55 0.68 -22.43 -2.33 1.5 -1.61 -1.42 -0.73 -2.4 > 1533.463 > 382.5 > 2 5 10 $$$$