56405736 -OEChem-04232404363D 43 45 0 0 0 0 0 0 0999 V2000 3.6690 1.3245 0.9909 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8250 0.0530 -0.8959 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2374 -1.0718 0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 -0.5049 -0.5973 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4768 -3.0670 0.8183 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8058 0.1741 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8429 -0.9919 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1444 -0.7296 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0496 0.3047 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 1.1226 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7588 0.8328 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 0.5430 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4643 0.3230 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1835 0.0781 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 -1.7654 -1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 0.5843 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8987 -0.9560 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1630 -0.7986 0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 1.0695 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5743 2.4320 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9612 2.1423 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 -1.8670 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8688 2.9418 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8965 -2.0662 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8312 -0.1074 1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0233 -1.3759 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2333 -1.7579 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8703 0.6563 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6202 1.0608 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3194 -0.7000 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6269 0.8146 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 -2.4824 -1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 -0.2943 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9734 -0.3998 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7809 -0.0627 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9944 1.9307 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 3.0959 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9497 2.5873 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8298 -2.6675 -1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0258 3.9650 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7616 0.9043 0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4239 -0.1713 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8969 -0.3494 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 17 1 0 0 0 0 3 25 1 0 0 0 0 4 8 1 0 0 0 0 4 12 2 0 0 0 0 5 24 3 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 15 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 2 0 0 0 0 12 19 1 0 0 0 0 13 30 1 0 0 0 0 14 17 2 0 0 0 0 14 31 1 0 0 0 0 15 22 2 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 56405736 > 1 > 2 11 41 31 64 58 33 61 19 44 63 26 24 23 32 50 6 17 40 52 59 28 34 65 15 54 37 21 14 16 62 60 42 47 51 22 30 48 35 57 25 56 3 7 45 43 20 38 5 12 46 29 27 55 49 36 53 4 1 9 8 39 13 18 10 > 33 1 -0.08 10 0.03 11 0.08 12 0.33 13 -0.15 14 -0.15 15 -0.15 16 -0.18 17 0.08 18 0.2 19 -0.11 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.36 25 0.28 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.56 6 0.04 8 0.23 9 0.28 > 7 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 4 6 8 12 rings 6 10 11 13 20 21 23 rings 6 6 8 14 15 17 22 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 035CAEE800000002 > 73.3907 > 35.595 > 10 15 11815897856089893621 10162869 55 17095244731462715814 10411042 1 18408605899095790045 11297010 23 11818987483310647400 11315181 36 18341046328794256925 11386260 185 13407082504832001606 11409948 41 15068885427440523320 11409948 8 18271798069655729480 13073987 5 17916583125403979848 13530399 1 13038894578183312162 13668630 136 18186518804774194933 13673619 4 18343863316624245353 13685833 64 18272088275456855364 14178184 131 18199750409772629655 14202775 3 18337392635488417426 14251764 18 17632855317581163436 15510794 2 18409726275505027541 15510800 12 18114192977561039923 155225 1 10807944761078409459 16992779 147 16557044882602137224 1754911 235 11818988596176765763 18335252 98 18272089392512251638 18608769 82 18413105069582885911 18643901 69 17749108907818027567 20105231 36 18130794443029919190 20771845 65 18335707200047980749 21095123 293 13110962045723084794 21130935 74 18196371425639913594 21150785 3 16588025701451969868 21267235 1 18412826880229691989 23524908 199 11963657912189885808 23559900 14 18201143374217614480 23569917 315 18339083662965743458 23576562 1 12974185033296422219 3178227 256 17561361786383458990 3383291 50 18334859441922274155 4073 2 18411418393888443490 437795 83 11314291855833670295 4461854 278 17775286088113848342 5104073 3 17917425359373335784 5385378 56 14405191633938781588 54039377 194 18261114106330794407 5719381 82 18040156245455378875 58083652 198 16558455453737878089 59682541 35 18202279221099318466 636775 8 18408328778350306263 9962374 69 18338794627801073933 999808 66 18343021091054465991 > 496.64 29.91 2.56 0.96 20.4 0.07 -0.05 -25.75 -8.46 4.86 -0.26 -0.36 -0.18 2.72 > 1048.26 > 279.5 > 2 5 10 $$$$