56951828 -OEChem-04242414513D 52 54 0 0 0 0 0 0 0999 V2000 -1.5951 2.7495 1.2251 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 -1.7653 -1.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0379 1.7545 -0.6029 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5586 1.2537 0.5635 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0495 -1.1977 -0.8944 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 2.0171 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7443 0.9968 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6848 0.8137 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7828 0.6438 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8760 2.9536 -0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 -0.3253 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1823 1.3197 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8061 1.7092 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4267 0.1429 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 -0.7297 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0234 0.3158 -0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3282 3.3760 0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2512 2.1417 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7411 -0.2167 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5751 -2.2945 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5593 1.7814 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8039 0.6036 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5702 -3.0749 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1047 -2.6093 1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0949 -4.1702 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6293 -3.7045 1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 -4.4850 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 3.0098 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 2.0119 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1046 -0.0057 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5385 1.0577 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0407 0.7920 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1685 -0.2631 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7364 2.8226 -1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3045 3.7727 -1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5748 2.0410 1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8229 1.0501 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4274 -0.6507 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7971 0.2326 -1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8805 4.3197 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0202 2.6690 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5030 3.5750 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 -1.2247 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0866 3.0656 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9581 -1.1305 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3870 2.4197 0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8224 0.3234 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9469 -2.8392 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6696 -2.0247 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 -4.7775 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2632 -3.9500 2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 -5.3376 1.6997 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 9 1 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 36 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 16 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 17 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 56951828 > 1 > 1 55 46 40 29 31 49 23 39 59 12 13 58 30 51 3 4 14 47 17 57 50 53 35 16 26 24 8 2 43 10 21 32 60 28 33 54 52 6 61 18 37 38 11 15 5 48 34 27 22 42 45 41 25 19 44 36 7 20 56 9 62 > 36 1 -0.57 10 0.27 11 0.11 12 0.09 13 0.47 14 0.09 15 0.47 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.81 36 0.4 4 -0.87 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.15 51 0.15 52 0.15 6 0.27 7 0.37 8 0.11 9 0.27 > 8 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 1 5 cation 1 5 donor 6 12 14 18 19 21 22 rings 6 20 23 24 25 26 27 rings 6 8 11 12 13 14 15 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 22 > 0365041400000001 > 90.936 > 50.771 > 10050765 1 18194119621742510717 107951 10 18338805636124124158 12597179 24 17968104122314190747 12788726 201 17760072313640578570 13540713 5 18129937863832598461 13941206 138 18335421322095879250 14790565 3 18411701023336014136 15664445 248 17910964534380590495 15927050 60 18411699920131026711 19319366 153 18411414020963032735 20197701 30 18410572928800668500 20554085 129 18129080351245780632 21360443 120 18334300847281565606 21421861 104 18265613173918276803 23366157 5 18262522459707112375 23559900 14 17557702465441275815 244849 19 17606708858591145281 25147074 1 18058723590828484645 283562 15 18122900095560721511 3004659 81 18343305877578172932 3380486 145 16825311619559914306 3383291 50 18338794650062621658 3411729 13 18340207393148060983 3759504 43 18190743226699841820 4058900 60 18334024882120044164 4409770 3 17830739012188672986 474 4 18408322168316373134 5312544 6 18410291380972920578 59755656 215 18341052934448125220 6138700 20 18340773637826922590 6376802 90 17749383725526740797 67856867 119 18339359635244179439 6898599 12 17756725374718645588 7288768 16 18262797501049849062 90316 7 17040914266123796587 9981440 41 18336549425004401627 > 528.97 11.82 5.46 1.16 0.8 5.74 -0.15 -12.51 1.79 6.57 -1.96 0 0.61 -1.09 > 1132.466 > 292.7 > 2 5 10 $$$$