60192348 -OEChem-05142404213D 62 66 0 1 0 0 0 0 0999 V2000 3.2799 -2.3501 -0.3888 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5905 4.6222 0.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5594 -2.5208 -1.7979 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 -3.4701 0.5251 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8056 -2.3485 -0.3095 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2412 1.7903 -1.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7659 -1.5667 -0.2112 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4276 2.8218 0.0789 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9447 1.5672 0.2737 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4991 0.2709 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 -0.8404 1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 -0.1099 -1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 0.4489 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1308 1.6329 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -1.1725 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -0.4823 -1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5866 1.7066 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 3.0069 0.4143 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0849 -0.4873 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2779 0.2430 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 4.0890 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1732 -1.8823 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5405 -0.3515 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3517 -1.0900 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4290 -2.4899 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5947 -1.7342 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -0.1366 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6704 -1.0470 1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7261 0.8596 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5168 -0.0506 2.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0448 0.9026 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9628 -1.5191 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8742 1.6878 -2.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6294 -1.7638 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 -0.5536 2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1753 0.7077 -1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5636 -0.9687 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 1.6397 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 1.7460 1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0004 -0.3100 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 -2.0033 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7234 -0.8285 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1111 0.3940 -0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 3.3343 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0928 3.6500 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6097 2.3260 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6832 3.7039 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7229 4.9187 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2814 -2.4969 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4094 0.2924 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4850 -3.5649 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9384 5.3073 -0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6020 -0.2056 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2706 -1.7778 2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7645 -0.0168 3.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7034 1.6763 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8357 -2.1715 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0015 -0.7970 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0449 -1.0380 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3737 2.5061 -2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7970 1.8277 -2.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2346 0.7539 -2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 2 52 1 0 0 0 0 5 26 1 0 0 0 0 5 32 1 0 0 0 0 6 29 1 0 0 0 0 6 33 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 45 1 0 0 0 0 9 17 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 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 25 2 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 60192348 > 1 > 2 49 21 11 18 27 50 34 46 52 15 24 47 45 29 25 48 36 38 1 10 42 12 44 51 6 13 26 23 22 8 43 4 39 40 35 33 17 14 37 31 30 20 53 28 7 9 16 19 32 5 41 3 > 40 1 1.45 10 0.18 13 -0.18 14 0.27 15 0.36 16 0.36 17 -0.33 18 0.45 2 -0.68 20 -0.15 21 0.28 22 -0.15 23 -0.15 24 -0.01 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.08 3 -0.65 30 -0.15 31 -0.15 32 0.28 33 0.28 4 -0.65 45 0.36 46 0.27 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.36 7 -0.85 8 -0.9 9 0.03 > 6.6 > 15 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 5 9 13 17 19 20 rings 6 19 20 22 23 25 26 rings 6 24 27 28 29 30 31 rings 6 7 10 11 12 15 16 rings 6 8 10 13 14 17 18 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396765C00000002 > 86.5405 > 76.314 > 10319926 262 18125143949922416394 10595046 47 18408324358950160746 10670039 82 18338529582034561556 11963148 33 18340475768264756462 12107183 9 17615119989035472986 12120059 20 18193008221133829435 12236239 1 17967810540120097139 12516196 113 18412542133057665875 12522641 24 17489021699214068241 12788726 201 18335703862008279826 13617811 41 18336259132749910653 14068700 686 18271528606874746863 14347332 77 18335698364587855677 14394314 77 18410859833422948657 1454969 45 18271242828103188447 14787075 74 18261109694813754146 14790565 3 17476645278515427169 14840074 17 17846776342820373063 14856354 85 18339643455205137839 15064981 194 18125455110974864560 15301273 46 16272217396749741515 15685185 35 17537451982900012660 15927050 60 17405706368854543276 15961568 22 18335707144012452276 16087824 20 18338513042606458781 17349148 13 17240489065834255786 17492 89 18196371425197191486 17844677 252 18266745688380807554 18608769 82 18201152252462836016 19315092 285 16879884415015913192 19319366 153 17821999917936673875 19377110 9 18335990808683407858 20511986 3 17895181173970204427 20691028 202 17910959041455250009 21049683 271 18266744756631672369 22149856 69 18202010901897800723 23559900 14 18339923839159324265 24771750 20 17828774176689122877 3044373 193 15140967300285347222 335352 9 18412539939120428351 34797466 226 17346320444520838472 394071 54 15482089675107425946 4093350 32 14201937035445904273 4325135 7 18408321116334430102 497634 4 17774731878639640305 5104073 3 18058165029545851874 5486654 2 18339082691511226782 550186 72 18411417314913441373 6004065 56 18338513174895876715 6523845 18 17561368392402025742 6898599 12 18264206916201669309 8988823 20 16660358204242347710 > 638.68 17.37 4.05 1.41 2.93 3.54 0.19 -5.04 1.38 3.43 0.45 -3.04 0.01 -1.24 > 1377.999 > 353.7 > 2 5 10 $$$$