11407876 -OEChem-04262404473D 61 64 0 1 0 0 0 0 0999 V2000 3.7737 1.4788 0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6008 -2.7656 1.1258 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 -1.5587 1.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0886 3.6188 0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8836 0.9388 -1.4026 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9111 2.7266 -0.3094 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -2.4673 -0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5652 -3.8701 -0.7696 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 1.2885 0.2392 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0518 0.7036 0.6860 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3833 0.2104 0.2853 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4030 1.9036 -0.2237 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0283 2.5177 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7379 0.6286 -0.5130 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3556 3.0210 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 -0.3821 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9063 -1.0500 0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2397 -0.6394 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 1.7551 1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1978 1.0584 2.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1366 -1.6781 0.3490 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5404 0.0955 0.4936 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8076 2.4237 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8918 1.5719 -0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4864 -0.7844 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7573 -3.3877 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9444 -0.6220 -1.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0863 -1.9164 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0497 1.7261 -1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 -1.6736 -1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 -4.8718 -0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2623 -0.1293 -0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4129 1.5653 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 2.2621 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 3.3668 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3993 0.3574 -1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3280 3.4627 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6387 3.8391 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9434 -1.2968 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9379 -0.6775 -0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6837 -0.3970 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0546 -1.0597 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 2.5939 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0143 2.0919 1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 0.9499 2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 1.4469 2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 1.8288 2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 0.1872 2.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8097 -2.0433 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 0.0519 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6335 -2.7340 0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0090 -4.2386 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6885 0.1568 -2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0506 -2.4397 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7902 2.5953 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7608 1.1070 -2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5136 2.0392 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3895 -1.9828 -2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4853 -5.2108 -1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5845 -4.4781 -0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8281 -5.7284 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 17 2 0 0 0 0 4 23 2 0 0 0 0 5 24 1 0 0 0 0 5 29 1 0 0 0 0 6 24 2 0 0 0 0 7 28 1 0 0 0 0 7 30 1 0 0 0 0 8 26 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 22 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 30 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > 11407876 > 1 > 1 10 13 6 19 14 20 3 21 17 4 8 2 11 5 18 16 7 12 15 9 > 26 1 -0.43 11 0.06 12 0.06 14 0.06 17 0.45 2 -0.56 21 0.34 22 0.46 23 0.66 24 0.66 25 -0.18 26 0.56 27 -0.15 28 -0.01 29 0.28 3 -0.57 30 -0.01 31 0.28 4 -0.57 5 -0.43 53 0.15 54 0.15 58 0.15 6 -0.57 7 -0.28 8 -0.56 > 7.6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 7 25 27 28 30 rings 6 1 10 12 16 22 23 rings 6 9 10 11 12 13 15 rings 6 9 11 14 17 18 21 rings > 31 > 6 > 1 > 0 > 0 > 0 > 1 > 3 > 00AE120400000001 > 100.0788 > 50.821 > 10254770 206 17901930964733657354 10369192 42 13407378230456990882 10693767 8 18197199374437214423 11513181 2 18121501520669175070 11578080 2 17485637475759906065 12553582 1 18263935345635177992 12596602 18 13686003264475369142 12633046 712 17845942943250384689 12643181 29 18337955576556089318 12788726 201 17972321712175542664 13540713 4 18263363744884665744 13583140 156 17559383863322459936 13690498 29 18264223541729778854 13782708 43 15768625725595217549 14068700 686 17760084420662963573 14347332 77 18338238283555313659 14790565 3 17904204728360974425 15183329 4 18263643970299985324 15219462 58 17489020590791044856 15392192 29 17985289390931113646 15510800 12 17845947221376123438 17349148 13 17917437475650202544 17492 89 18339644571996659830 17909252 39 17836921570640651955 19301676 85 18122909724355978543 19319366 153 17387412337471620986 19958102 18 18121500155233747110 20775438 99 17838861023347753013 20775530 9 18341056336342233450 21307412 95 18270409278257233566 21344244 181 18271792541769432551 21781051 124 18041574585247643529 22393880 68 18260828224190039314 22440779 20 16447332288088094210 23379529 103 18342184383901295398 23559900 14 18411696591441266472 244849 19 17774142638969854425 3004659 81 17896323511635150450 335352 9 18336544902377835196 3383291 50 18342452613246584563 3729539 64 18044651992964523607 3737641 26 18052268584782734850 4058900 60 17388816371709270113 4280585 95 18335978684729300128 44062 13 18410578383393745374 463206 1 18264492780787729154 484989 97 18334291007790967823 59755656 520 18339368457676873825 70251023 43 18120942973289743411 7164475 11 18192710270287297249 7399639 24 17551500472082914992 9709674 26 18338234967940521504 > 591.01 11.75 4.89 1.5 7.29 4.18 -0.18 4.51 6.66 -3.81 0.78 -0.13 0.11 1.82 > 1263.37 > 322.1 > 2 5 10 $$$$