4839696 -OEChem-06181320483D 56 59 0 0 0 0 0 0 0999 V2000 4.7395 -0.4655 1.2857 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2909 1.2820 1.9019 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8136 2.0870 2.1718 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8892 0.7087 -1.7454 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3432 -3.4380 -0.4326 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 1.5053 -0.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 1.2543 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 0.3337 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 1.8669 -0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 0.9823 1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5664 0.0996 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4522 0.9178 -1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9476 2.1141 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8536 -0.1221 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 0.4048 1.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2727 2.6714 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5127 -0.5958 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8806 1.8348 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 2.1964 -2.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3651 -0.0946 -2.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1777 1.5194 -0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3796 0.5116 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1746 -0.7122 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8412 -1.1912 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8885 -1.4374 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8630 -2.4589 -0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7375 -1.0798 1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6685 -3.1329 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5430 -1.7538 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 -2.7804 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8053 -3.0273 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4727 1.0982 -2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 0.2051 2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1862 3.3278 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7181 3.3083 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8161 2.6328 -2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2747 1.2894 -2.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 2.9153 -2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4528 -0.2140 -2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9171 -0.9028 -2.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1238 0.8562 -2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4130 0.2172 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3319 0.9929 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2009 -0.4091 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0198 -1.4000 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9410 -1.6111 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0192 -1.9978 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6224 -0.4362 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4918 2.2104 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7601 -2.7399 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7651 -0.3045 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6475 -3.9312 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6825 -1.4394 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 -3.6610 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6732 -3.1887 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -1.9956 0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 18 2 0 0 0 0 4 21 2 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 49 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 33 1 0 0 0 0 16 21 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 24 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 4839696 > 1 > 1 66 9 43 37 50 30 85 49 72 78 68 64 39 17 59 76 28 10 34 52 45 14 63 57 40 80 6 61 60 13 56 4 77 15 54 84 32 18 44 31 75 20 55 65 51 74 12 7 27 42 82 62 35 83 8 11 21 53 41 29 16 2 23 81 36 48 5 71 79 22 19 70 46 67 26 33 24 38 47 58 69 3 25 73 > 37 1 -0.28 10 0.08 11 0.14 12 -0.15 13 -0.12 14 -0.18 15 -0.15 16 0.2 17 -0.04 18 0.71 19 0.14 2 -0.23 20 0.18 21 0.57 22 0.3 23 0.14 24 0.18 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.28 32 0.15 33 0.15 4 -0.57 49 0.37 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.73 7 0.03 9 -0.17 > 7 > 9 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 8 11 14 17 rings 6 2 7 9 10 13 18 rings 6 25 26 27 28 29 30 rings 6 7 8 10 11 12 15 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0049D91000000001 > 79.1506 > 45.8 > 11578080 2 16010411493771224271 12422481 6 18190736436572695387 12633257 1 17773897435171228291 12788726 201 18336560364507961880 13402501 40 18343585135496911183 14068700 675 18341051907908788572 14251740 79 18410859849795982018 14251757 5 18264500644640622662 14840074 17 18187377501485298241 15439362 3 17397815791966050173 16112460 7 18270697466093858577 16752209 62 18335133224190063962 19958102 18 18337106766084312822 20775530 9 17836934768753860567 23559900 14 18271237322208666928 238918 7 18202282481349314006 24893992 56 18339083804963090259 27425 322 16589431865724964589 3027735 51 18412825759206531790 3052486 1 18334300855481077990 338550 245 18261112933551820358 508706 21 18412545439940086231 5265222 85 18337117855457626116 59755656 215 18272937098191360095 602551 16 18412824694433969752 6437827 68 18338515227726609814 9862886 166 18343299271685616080 > 603.64 11.93 3.53 1.78 11.41 1.92 0.09 3.88 1.29 -3.44 0.64 0.95 -0.85 -0.43 > 1319.747 > 329.6 > 2 5 10 $$$$