60192381 -OEChem-04242419293D 64 68 0 1 0 0 0 0 0999 V2000 -2.2069 4.2283 -0.4376 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3752 -2.8255 -0.5623 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1058 1.7679 1.6896 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 4.9442 0.4986 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6184 4.5249 -0.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2417 -5.5392 -0.2513 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 2.5510 -0.1868 N 0 0 1 0 0 0 0 0 0 0 0 0 2.5694 0.7486 -0.5612 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 -0.7023 0.1684 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3412 0.6592 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 2.1119 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7547 0.1535 1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2391 0.6687 -1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5842 -0.2216 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2303 1.7593 0.2102 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8562 0.3161 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 0.8704 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 1.3374 -1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7476 -1.6436 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1193 -1.9091 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7504 2.1633 1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8854 1.3698 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8753 -2.7397 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6513 -3.2029 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4717 4.3665 -2.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9797 0.5078 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 -4.0390 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7614 -4.2656 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1749 -0.7850 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7980 1.0015 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1885 -1.5839 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8113 0.2025 1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0068 -1.0900 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6535 -5.7054 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 2.8165 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 2.1563 1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 -0.9176 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4221 0.2644 2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4551 1.1629 -2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3383 -0.3629 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0005 1.9230 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0103 1.9219 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 0.4027 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9749 1.1910 -2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5274 2.4201 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7680 -0.5873 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7134 3.2441 1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1843 1.6866 2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9020 2.3791 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 1.4996 -1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1959 -2.5954 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7262 -3.3116 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 5.4100 -2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4231 4.0702 -1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 3.7321 -2.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 -4.8745 -0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4142 2.0256 2.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5489 -1.1821 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 2.0060 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4482 0.5866 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7956 -1.7123 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8585 -6.7789 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1838 -5.2271 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0221 -5.3722 0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 25 1 0 0 0 0 2 31 1 0 0 0 0 3 21 1 0 0 0 0 3 57 1 0 0 0 0 6 28 1 0 0 0 0 6 34 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 22 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 26 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 27 2 0 0 0 0 23 51 1 0 0 0 0 24 28 2 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 M END > 60192381 > 1 > 1 22 11 26 52 10 35 30 33 3 8 24 6 25 27 38 4 32 34 29 28 20 43 21 36 49 23 37 44 12 45 19 18 51 7 42 50 16 14 9 5 40 13 15 41 46 2 48 17 31 39 47 > 40 1 1.33 10 0.18 11 0.36 14 -0.18 15 0.54 16 -0.33 17 0.27 18 0.27 2 -0.19 20 -0.15 21 0.28 22 0.41 23 -0.15 24 -0.15 25 0.11 26 -0.14 27 -0.15 28 0.08 29 -0.15 3 -0.68 30 -0.15 31 0.19 32 -0.15 33 -0.15 34 0.28 4 -0.65 46 0.27 5 -0.65 51 0.15 52 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 7 -0.85 8 -0.81 9 0.03 > 6.6 > 13 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 1 9 cation 1 9 donor 5 9 14 16 19 20 rings 6 19 20 23 24 27 28 rings 6 26 29 30 31 32 33 rings 6 7 10 11 14 15 16 rings 6 8 10 12 13 17 18 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396767D00000001 > 89.1663 > 66.165 > 10319688 140 17112130197191436911 10411042 1 18122341556343625211 10864689 126 17762907559413913790 10940486 97 18261405408119085884 1100329 8 18124046882473188787 11136131 41 17901670363655661865 11445158 3 14491348274391057102 11763715 3 18046084888633667836 12788726 201 18262251030980913932 12988421 55 18127136260290894721 13583140 156 17917980699367459592 14068700 686 18198337550141037680 14347332 77 18265331888100046502 14394314 77 18194123138412975403 14790565 3 17835238948298208098 14844126 61 18408324406125989443 14866123 147 18341620338921338603 15001296 14 18409443705233029114 15042514 8 18410578422211435563 15230672 131 18048880694139210494 15250474 111 18335138717996755702 15326921 28 17975674114349715192 15361156 5 18187661223521117466 15439362 3 17111563390083493317 15950262 2 15480728333657217809 17492 89 18338800134661479158 19301679 30 18267030642065653010 19311894 1 18408603690580013227 19958102 18 18338794494915466348 21033648 29 18197202673347228832 21703447 108 18053098708257741624 21987440 362 17394731670856746436 22122407 14 15913609471626588392 22223350 30 18271809080844568193 23559900 14 18270105958765378385 255183 313 18270418117748022817 32027 91 17761204819323653919 3383291 50 18338232653043144641 3504750 166 18408877426331741458 38695281 34 18121217567738810290 3886686 26 18196942071964122574 4073 2 18342457054732898706 4144715 1 18343582924512141144 4409770 3 18335128779252528965 463206 1 17760647366743787538 563151 248 18336561451066090931 6057620 51 17973166425016592132 6201320 77 16809003517527497771 6700243 42 17911557386391497836 70251023 43 17759807340017649603 7970288 3 17978790439044644270 9961470 85 17981033129976389362 9981440 41 18120942702743941273 > 657.86 13.92 7.53 1.25 30.03 2.73 0.05 9.64 -3.66 -14.89 1.74 0.19 -1.07 -0.64 > 1415.789 > 369.6 > 2 5 10 $$$$