60192902 -OEChem-04262401493D 52 55 0 1 0 0 0 0 0999 V2000 -4.0593 0.5266 1.6819 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4889 0.6957 -2.7601 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4177 -0.6352 1.6038 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 0.3791 0.5257 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 0.1866 3.7937 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 0.4368 0.3893 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1929 0.0711 -0.5676 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0939 1.0461 1.3354 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0886 -0.6291 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 0.1457 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3713 -0.0343 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9305 -1.8701 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8616 -1.4852 -1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 1.3398 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4412 0.9855 -1.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 0.5695 2.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2899 0.8006 -0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 2.7229 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3078 1.6443 -1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 -0.6328 -0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 3.5668 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 3.0275 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -1.3035 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.3423 -1.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2453 -2.6839 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3262 -2.7229 -1.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8817 -3.3937 -0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9763 -1.4115 2.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3428 -0.4878 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1927 -0.9924 -0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2785 2.1221 1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3860 -0.9151 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9840 0.5529 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2338 0.5368 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4254 -2.8345 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4138 -1.8240 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5737 -1.9288 -2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9285 -1.6526 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 2.0477 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4285 0.8195 -2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 3.1990 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6683 1.2989 -3.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2476 1.2418 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 4.6437 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 3.6845 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7095 -0.8378 -2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6700 -3.2751 1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0452 -3.2752 -2.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 -4.4687 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 -0.7205 3.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9226 -1.8776 2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2561 -2.1365 3.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 23 1 0 0 0 0 3 28 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 16 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 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 17 1 0 0 0 0 14 18 2 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 60192902 > 1 > 3 16 20 17 6 13 15 10 11 5 23 12 22 19 9 8 18 4 14 1 7 21 2 > 32 1 -0.57 10 0.58 14 -0.11 15 0.28 16 0.38 18 -0.15 19 -0.15 2 -0.68 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 3 -0.36 4 -0.51 41 0.15 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 6 0.11 7 0.22 8 0.41 9 0.05 > 7.6 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 4 9 11 12 13 rings 6 14 17 18 19 21 22 rings 6 20 23 24 25 26 27 rings > 28 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396788600000003 > 93.3097 > 45.674 > 10366900 7 17749400290482664332 10906281 52 16951137307696675949 11421498 54 17416708971038397112 11578080 2 17773859918506219936 11595378 159 16343701010893865595 12107183 9 18054241925419799073 12160290 23 17104544151217551756 12363563 72 18115873984299045162 12553582 1 17977133196132814102 12892183 10 17274814714793580939 13009979 54 17487920924638857918 13083527 12 18335691724952959864 14114206 34 17099494193047340998 14844126 61 17181945341659684146 14863182 85 17775283885127511878 15250474 111 18129652145238718287 15513586 35 13607409069458323786 16752209 62 15213291989907390173 17134984 74 18053936531860258415 17138139 8 17342652593752519783 17974551 9 14831063054421709810 1813 80 18340201882341205107 18681886 176 17988085611993384556 20626108 58 18342167839402181275 20645477 70 18335704982952363957 23419403 2 17242699114592623188 23559900 14 18342460348160405255 238 59 18189629391508861288 25222932 49 17556866046731578519 3004659 81 18342738529197873831 392239 28 16843567631644764282 394222 165 18193836179148156120 404807 78 17471005256543551295 44802255 64 16376679939669099676 57527295 17 17968098577500770433 57527573 199 15180599467464936335 81228 2 17469878884347892324 > 548.66 9.53 3.46 2.62 14.12 0.14 -2.14 -5.21 1.08 -4.8 1.35 -0.19 -0.17 -1.37 > 1187.223 > 300.7 > 2 5 10 $$$$