11843834 -OEChem-04272400123D 52 55 0 0 0 0 0 0 0999 V2000 -6.4244 -0.5739 -1.6119 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2389 3.0586 -0.8984 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0914 0.1076 0.4544 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3494 0.8537 0.3713 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 0.9975 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7845 0.6677 0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8670 0.2805 -0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4930 0.3619 0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 1.5688 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0883 -0.4860 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2431 -0.6281 0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6323 -0.7391 -1.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4560 -0.6472 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5912 1.4134 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0836 -1.5210 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8384 3.0475 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2805 -2.0707 -0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8376 -1.9598 1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9144 1.6313 -1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 1.7394 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 -3.0674 -1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 -2.9564 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9975 -3.5103 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 2.1889 -1.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7128 2.2972 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0511 2.5220 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0226 -4.5760 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3491 0.8468 2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4403 2.0457 0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 0.1404 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1302 1.3002 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7917 1.3859 0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5989 0.2752 1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7535 -1.5671 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4044 -0.5908 -2.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3337 -1.7613 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2124 -1.6666 0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4775 -0.4369 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7769 3.3917 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 3.4502 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0132 3.4951 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6978 -1.7352 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6931 -1.5371 2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 1.3763 -2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2229 1.5693 2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 -3.4897 -2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3823 -3.2916 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4157 2.3642 -2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4129 2.5566 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9894 -4.1267 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1383 -5.1813 0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7360 -5.2590 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 26 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 22 2 0 0 0 0 18 43 1 0 0 0 0 19 24 1 0 0 0 0 19 44 1 0 0 0 0 20 25 2 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 11843834 > 0.8 > 1 4 5 3 2 6 > 36 1 -0.46 10 -0.2 11 -0.15 12 0.23 13 0.23 14 -0.02 15 0.05 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.19 27 0.14 3 -0.81 34 0.15 4 0.33 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.45 6 -0.18 7 0.27 8 0.27 9 -0.33 > 5.2 > 6 1 3 cation 1 4 cation 5 4 6 9 10 11 rings 6 1 3 7 8 12 13 rings 6 14 19 20 24 25 26 rings 6 15 17 18 21 22 23 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00B4B8FA00000001 > 85.6406 > 30.449 > 10369192 42 17897454006228670109 10764073 3 14277340404528020536 11135926 11 18339920519460723813 11578080 2 17240776076644230495 11963148 33 18192427687737402915 12597179 24 18188211029946458507 12788726 201 17417824928781680689 13009979 54 17844531002584688467 13083527 12 18339348665707814562 13257819 101 17168692158814763309 133893 2 18190201013207287000 13540713 5 18200606778489230145 13911987 19 18118978120146463501 13968360 50 18336261344642159478 14863182 85 18342162389199419994 15537594 2 18059576949417089063 1813 80 18124596383808554279 20028762 73 17550695616892651139 20554085 129 18200866405062316760 20567600 347 18340777038960823380 20600515 1 17335350333664209284 20775438 99 18337382838061425139 21033648 144 17606397919959740909 21033648 29 12830863726695640653 21054139 6 18057034925213692037 21344244 246 18411141325379529630 22182313 1 17823441407892158275 23366157 5 18188505570598473984 23419403 2 17823685383467085942 23559900 14 18041007206608265131 25147074 1 18201449017275499769 25222932 49 18057040431721072655 312423 11 18341619157778380313 404807 78 17613137986684424847 44802255 64 17463721997310561684 46194498 28 18188192227186077559 59755656 215 18409174320093072388 6669772 16 18339088189496322214 70251023 43 18265335002183094379 7471813 234 18266461996968980534 > 542.26 12.03 4.7 1.55 20.06 2.82 -0.38 1.6 -3.45 -10.39 -0.52 0.52 -0.03 -1.69 > 1165.345 > 306.5 > 2 5 10 $$$$