72675925 -OEChem-04192400003D 65 69 0 1 0 0 0 0 0999 V2000 -0.9897 -1.8360 3.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2356 1.8998 -0.5798 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0475 -4.0787 0.7634 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3461 0.6407 0.6903 N 0 0 2 0 0 0 0 0 0 0 0 0 1.9913 -2.0933 0.1269 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8559 0.2299 -0.6517 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 -0.3596 1.7136 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8396 0.0179 -0.5434 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4918 -0.5085 1.4240 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5949 -0.3541 -0.1084 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8417 -1.6456 1.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 1.0861 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5706 -1.2608 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8536 2.4071 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 -1.7827 1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5745 0.7238 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0728 3.5408 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2767 2.9563 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6859 4.8060 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1004 4.4266 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -1.6051 -2.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 -3.3128 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9868 1.0659 -0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 -2.8430 -2.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 -3.6748 -1.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6520 1.6270 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9950 0.3052 -1.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4149 0.5588 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7574 -0.7607 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4196 -0.1762 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 0.0299 2.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8425 0.7239 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 0.3373 1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9137 -1.2921 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -1.4786 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 -2.4763 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0848 1.2354 1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 0.3474 0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 2.2948 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7194 -2.6852 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2191 -1.7726 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9979 3.4857 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 3.5378 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 2.8747 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9209 2.4315 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 5.6230 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1049 5.1432 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 4.5649 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8596 5.0512 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4695 -0.9795 -3.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0285 -0.7543 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6012 1.9104 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4247 -2.6499 3.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 -3.0895 -3.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3498 -4.6126 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3546 2.4185 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9052 2.0921 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4866 -0.1653 -2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7169 1.0193 -2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9386 1.0262 1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7074 -0.1617 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0793 -1.5713 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5228 -1.2098 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2140 0.5173 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8979 -0.9776 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 53 1 0 0 0 0 2 16 2 0 0 0 0 3 22 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 6 51 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 10 16 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 21 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 M END > 72675925 > 1 > 2 13 77 49 46 117 9 31 84 118 17 44 33 59 96 32 113 53 83 114 85 56 61 93 67 66 19 86 115 48 92 94 40 119 35 5 101 99 73 39 25 16 7 78 80 58 24 112 100 15 51 65 26 14 70 52 68 102 27 22 79 72 18 62 116 21 90 43 103 91 8 28 71 64 23 98 41 109 75 45 111 30 87 29 76 20 55 3 106 1 47 10 110 108 81 120 89 42 12 74 95 97 4 6 50 36 37 82 104 57 34 69 11 107 54 38 88 105 60 63 > 24 1 -0.68 10 0.06 11 0.3 12 0.27 13 -0.03 15 0.28 16 0.57 2 -0.57 21 -0.15 22 0.62 23 0.3 24 -0.15 25 -0.14 3 -0.57 4 -0.81 5 -0.47 50 0.15 51 0.37 53 0.4 54 0.15 55 0.15 6 -0.73 7 0.27 8 0.41 > 9 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 5 14 17 18 19 20 rings 6 23 26 27 28 29 30 rings 6 5 13 21 22 24 25 rings 8 4 5 7 8 9 10 11 13 rings > 30 > 0 > 4 > 0 > 0 > 0 > 1 > 2 > 0454F25500000002 > 63.0113 > 50.752 > 10721379 63 18201734920141887892 10764073 3 17532348977372242650 11181472 205 18343581838339199629 11421498 54 17846224388220983033 11578080 2 18120687787664887523 11763715 3 17691429424940697238 12597179 24 18189618413535600856 12788726 201 17256273457399762910 13009979 54 17487621827421862313 133893 2 17987537964865760666 13955234 65 18411418414381825161 14863182 85 16343409619054525134 15163728 17 18194412310029252356 15775530 1 18043557038302291426 1813 80 17914053088312160478 18915476 22 18270419285240609499 20775438 99 18334851775437539103 21033648 144 18043795696671361677 21033648 29 16010404994530780461 21033650 10 17183374732524446190 21304303 282 17263525174661176976 22182313 1 17822875159424868107 23419403 2 17977428002445015874 23559900 14 18268138774192913021 239999 70 18336535050176142223 244849 19 18117302382936885755 376196 1 18116975879417821121 44802255 64 17761510475298031316 46194498 28 18413107243268484471 58260988 587 18338529628419351641 6786 2 18194968676135061580 9841814 1 18265327313817100818 9981440 41 18194395817270504712 > 584.83 10.59 5.52 2.11 20.51 1.9 -0.6 5.59 2.69 -11.68 1.03 0.31 -2.04 0.89 > 1248.218 > 323.3 > 2 5 10 $$$$