9844019 -OEChem-04262420263D 61 66 0 1 0 0 0 0 0999 V2000 2.2229 3.6317 -0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5418 1.0966 -0.6453 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5242 0.3398 0.2293 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2084 2.5116 0.4155 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3143 1.1664 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8976 1.5658 -0.9332 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 -1.1408 -1.0720 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7960 1.0046 -1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 0.9643 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3921 1.5820 -1.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1212 1.5447 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3665 1.0906 -2.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 -0.4163 -2.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3905 -0.2330 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8847 1.0812 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7191 -2.3969 -1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8624 2.5969 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2927 -0.7004 0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0439 -3.0442 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6906 1.1719 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8672 -2.0929 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2934 1.9192 1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 -1.0433 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7069 0.1636 2.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2060 1.4621 2.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -1.6924 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -1.8918 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9964 -3.0823 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6465 -3.2817 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8802 -3.8769 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 2.6654 -0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8742 -1.4812 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 -0.0449 -1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4826 1.4910 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 1.4235 2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 -0.0943 1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 2.6784 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1164 1.2583 -2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7953 1.1920 1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0986 2.6400 0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 1.4345 -3.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3348 1.5847 -2.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5057 -0.5559 -3.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 -0.8991 -2.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1868 -3.1118 -1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6562 -2.1432 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1124 -3.3092 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6009 -3.9749 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4770 1.0479 -0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0861 1.0201 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9395 -2.5121 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8854 -2.0235 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7957 3.3274 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9115 2.9337 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4202 -0.1757 2.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5283 2.1181 2.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7794 -1.1197 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 -1.4949 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9566 -3.5465 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7777 -3.9013 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9714 -4.9592 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 17 1 0 0 0 0 4 20 1 0 0 0 0 4 53 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 31 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 22 2 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 27 29 2 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > 9844019 > 0.8 > 1 2 13 12 4 8 7 6 5 3 9 11 10 > 33 1 -0.57 10 0.27 11 0.27 14 -0.14 15 -0.14 17 0.57 18 -0.14 2 -0.81 20 0.67 21 0.14 22 -0.15 23 0.1 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 -0.15 4 -0.73 5 0.43 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.41 60 0.15 61 0.15 7 0.14 > 4.8 > 10 1 1 acceptor 1 2 cation 1 3 cation 1 4 donor 5 3 4 5 17 20 rings 6 14 15 18 22 24 25 rings 6 2 5 8 9 10 11 rings 6 23 26 27 28 29 30 rings 6 6 7 12 13 14 15 rings 6 7 14 16 18 19 21 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0096353300000001 > 94.0654 > 50.819 > 10928967 22 18040999484062349298 11070050 100 17843947368854883544 11135609 12 18186235138958195599 11135926 11 18410570683308174284 11552529 35 18130221691860407247 12107183 9 18126014762777862529 12422481 6 18269562654182487139 12553582 1 18125721184767849670 12633257 1 18129947775773059991 13103583 49 18129389210870218352 13135754 10 16589166917982849437 13533116 47 18342171194214633931 13583140 156 17988634225019223241 13782708 43 17531237302824365314 14950920 106 18201722821002568529 15250474 111 18271803561874746123 15274700 34 18341623616603727991 15361156 5 17967828123346759909 15537594 2 18338248084844483766 16067690 210 15913061910008719546 16110190 28 18270122297180031890 16728300 4 18341898494220839831 16991981 162 13479689764489498175 1813 80 17530975691338201509 19246450 95 17550398332067140233 19319366 153 17766552834646838365 19377110 9 18129091398191854984 19841028 212 18334572499526360451 20775530 9 18334290920958328510 21421861 104 18201170857886797720 221490 88 18335975394610369134 22907989 373 12612757904456146389 229767 44 17766852632207540657 23559900 14 18337372886410567276 3117164 225 18270126690862620937 3633792 109 18337944594672489773 3737641 26 18337676313397131308 3886686 26 18195544601501688955 392239 28 17627493158407602960 4015057 19 18194936626947181245 463206 1 17902222313676267322 508706 21 17240484684883263515 5104073 3 18202282502591392256 5486654 36 18339360747366655858 57527585 103 16807589515356120275 613672 6 17977646633956714602 7097593 13 18343586222165828477 86090 222 17313964003227288547 > 596.57 11.8 4.27 1.79 2.25 2.28 0.56 6.52 -4.33 4.01 -0.28 -2.63 -0.5 -0.9 > 1312.867 > 317.6 > 2 5 10 $$$$