442105 -OEChem-04252421283D 77 85 0 1 0 0 0 0 0999 V2000 -1.2530 1.9032 -2.2556 N 0 0 1 0 0 0 0 0 0 0 0 0 -5.1009 0.8345 -0.2261 N 0 0 2 0 0 0 0 0 0 0 0 0 0.4708 0.5780 -0.8249 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8515 -1.1995 -1.2635 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8856 1.6684 -0.1389 N 0 0 1 0 0 0 0 0 0 0 0 0 3.3647 0.2521 -1.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 1.2828 0.0089 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8387 0.3164 0.3469 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8975 0.8510 -1.2791 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9033 0.1963 -0.8134 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2227 2.6942 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6444 0.7796 1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 1.2845 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3450 -1.1020 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3895 3.1447 -1.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0921 0.5048 1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5818 0.8858 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9791 -1.9116 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 0.3295 0.7222 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7171 0.7853 1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7397 1.6113 2.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5616 1.1454 -0.5536 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4108 -1.6225 1.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 2.0158 -3.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2529 0.4301 1.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3377 0.4426 -0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -1.0700 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6247 1.1130 2.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4512 0.7126 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6751 -3.2594 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4036 1.5253 3.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1282 -1.0313 -1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 -2.9826 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7367 -3.7960 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 -2.2633 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7725 1.9496 -1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0104 -2.1813 -2.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5603 -3.4293 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7324 -3.3880 -1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2599 -0.0851 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6375 0.7956 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1091 3.3953 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2763 2.7217 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5573 1.8566 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3818 0.2593 2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 3.9232 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 3.5338 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3453 -0.5472 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7792 1.1355 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2412 0.5429 -1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5009 -1.6137 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 1.9540 2.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9337 2.0300 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 -1.0467 2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 1.0638 -3.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7001 2.3107 -3.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 2.7601 -4.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4012 -0.4637 2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1786 1.2935 2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5419 -0.6300 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3039 0.6993 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1850 0.9866 -0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 1.0279 3.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2807 1.1408 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7994 -0.2039 0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1527 -3.8932 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3464 1.7730 4.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 0.4494 -2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3928 -3.4187 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4899 -4.8530 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5075 -2.2945 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3124 2.6719 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0301 1.0497 -1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7038 2.4009 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1347 -2.1550 -3.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3404 -4.3752 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6439 -4.3027 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 1 24 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 2 26 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 3 50 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 4 51 1 0 0 0 0 5 22 1 0 0 0 0 5 29 1 0 0 0 0 5 36 1 0 0 0 0 6 22 1 0 0 0 0 6 32 1 0 0 0 0 6 68 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 11 15 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 16 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 17 1 0 0 0 0 13 21 2 0 0 0 0 14 18 1 0 0 0 0 14 23 2 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 20 2 0 0 0 0 18 30 2 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 31 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 33 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 29 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 35 2 0 0 0 0 28 31 2 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 34 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 32 37 2 0 0 0 0 33 34 2 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 35 38 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 37 39 1 0 0 0 0 37 75 1 0 0 0 0 38 39 2 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 M END > 442105 > 0.8 > 1 7 8 3 6 9 2 5 4 > 50 1 -0.81 10 0.64 13 -0.14 14 -0.14 15 0.27 16 0.27 17 0.1 18 0.1 19 0.29 2 -0.81 20 -0.14 21 -0.15 22 0.64 23 -0.15 24 0.27 26 0.27 27 -0.14 28 -0.15 29 0.27 3 -0.87 30 -0.15 31 -0.15 32 0.1 33 -0.15 34 -0.15 35 -0.15 36 0.27 37 -0.15 38 -0.15 39 -0.15 4 -0.87 5 -0.81 50 0.4 51 0.4 52 0.15 54 0.15 6 -0.87 63 0.15 66 0.15 67 0.15 68 0.4 69 0.15 7 0.14 70 0.15 71 0.15 75 0.15 76 0.15 77 0.15 8 0.14 9 0.64 > 4.4 > 18 1 1 cation 1 2 cation 1 3 cation 1 3 donor 1 4 cation 1 4 donor 1 5 cation 1 6 cation 1 6 donor 5 1 7 9 11 15 rings 5 2 8 10 12 16 rings 5 3 7 9 13 17 rings 5 4 8 10 14 18 rings 5 5 19 22 25 29 rings 5 6 19 22 27 32 rings 6 13 17 20 21 28 31 rings 6 14 18 23 30 33 34 rings 6 27 32 35 37 38 39 rings > 39 > 6 > 0 > 0 > 0 > 0 > 1 > 1 > 0006BEF900000001 > 180.2934 > 93.121 > 10366900 7 18059851800499226872 10675989 125 18197778786947325881 11513181 2 17989212542249884711 11578080 2 18265897943494216628 12107698 1 17702106855161386198 12156800 1 16251662365970906428 12788726 201 18260827081502619305 131258 38 13538756834740165085 13224815 77 18413108364070474926 13583140 156 17274535550809773849 13617811 41 18259978272048967597 14840074 17 18040158439186472421 14910302 57 18411417272326739132 150020 26 14473882364400270396 15849732 13 18113617924294481469 17349148 13 14996281418688634264 17980427 23 16806452599110597556 18608769 82 18267305520668643787 19319366 153 17846492643535665724 20691752 17 18040995124844305011 20764821 26 18118663453424358878 21285901 2 18335976489600059719 21987440 362 15587063009733810860 23559900 14 18128807724070595497 27425 322 17095524045174032003 469060 322 17827386528237081898 57527295 17 17703209751260093573 > 772.72 10.16 3.89 2.55 0.24 3.54 -0.05 -1.79 1.63 0.26 0.84 0.57 -1.54 0.75 > 1768.866 > 397.5 > 2 5 10 $$$$