55384000 -OEChem-04232415403D 50 54 0 0 0 0 0 0 0999 V2000 -2.5630 -4.0460 -0.1962 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 0.8524 -1.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1301 -0.9877 -2.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7216 -0.7235 0.1568 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1492 1.6240 0.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2576 -1.6440 0.2465 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8573 -0.6466 1.7828 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1777 -2.8881 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1908 -1.4920 -0.0514 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2200 2.5450 -0.1512 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2574 0.1158 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2586 1.1003 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6879 -0.0009 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2246 1.5282 -0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 -0.8970 -0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1926 -2.6296 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8896 -1.4700 1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1894 1.6877 1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0656 2.5109 -1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 -1.9434 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0458 2.6784 0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9834 3.0804 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4883 -0.6253 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5516 -1.7116 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5712 -2.6512 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7693 -0.8074 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1181 0.6133 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3097 1.4877 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9448 -3.0306 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6800 0.2490 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0288 1.6698 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5379 2.5528 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1915 3.8992 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3255 -3.2006 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2201 -3.3159 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4884 -2.1209 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2509 1.3867 2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0129 2.8191 -2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7707 3.1412 1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6615 3.8515 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0746 -3.8729 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 -1.7523 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1271 0.7784 -1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9335 -3.4587 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6509 0.0338 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7271 2.6295 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8741 3.4151 -0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2253 3.8616 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6469 4.6561 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1900 4.1697 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 29 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 2 0 0 0 0 4 20 2 0 0 0 0 5 32 2 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 17 2 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 8 41 1 0 0 0 0 9 24 1 0 0 0 0 9 25 2 0 0 0 0 10 28 1 0 0 0 0 10 32 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 14 19 2 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 29 2 0 0 0 0 26 30 1 0 0 0 0 26 42 1 0 0 0 0 27 31 2 0 0 0 0 27 43 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 32 33 1 0 0 0 0 33 48 1 0 0 0 0 33 49 1 0 0 0 0 33 50 1 0 0 0 0 M END > 55384000 > 1 > 1 33 18 42 45 37 2 31 4 16 21 11 32 17 46 39 19 27 15 34 23 28 20 10 40 14 29 24 22 30 9 44 38 13 43 7 8 41 6 25 5 36 3 35 12 26 > 44 1 -0.08 10 -0.55 11 0.12 13 0.05 14 0.14 15 0.71 16 0.36 17 0.45 18 -0.15 19 -0.15 2 -0.28 20 0.57 21 -0.15 22 -0.15 23 0.05 24 0.17 25 0.44 26 -0.15 27 -0.15 28 0.12 29 -0.11 3 -0.57 30 -0.15 31 -0.15 32 0.57 33 0.06 36 0.06 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 5 -0.57 6 -0.42 7 -0.57 8 -0.49 9 -0.57 > 7 > 11 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 9 24 25 29 rings 5 2 11 12 13 14 rings 6 12 14 18 19 21 22 rings 6 23 26 27 28 30 31 rings 6 6 7 11 13 15 17 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 034D17C000000001 > 83.2319 > 56.058 > 10 15 18260550043606596051 10280341 67 18272078427129040304 10533779 1 18411971460347306225 10625338 131 18410849984730980632 10930396 42 16877662358499942453 10939801 23 18334296461434388037 11374522 155 18336267847941018829 11409948 8 18334588950035931771 11421887 103 18339631279131882001 11973864 47 18341610460775678403 12342043 65 11097855228476085263 12539765 74 17987801800839477607 12661589 4 9367343730817019214 12895837 130 18410292553715750867 13627175 4 9727350273111441485 13944108 23 18411982456138297704 14040222 383 18338513149114848075 14394314 77 18333731350949049181 14395042 24 17896331388821930067 14428016 167 8286188445477949433 14565420 104 18115871790030284259 14617042 71 18341335484216965529 14664723 55 18271535199559569953 15150948 74 18408884019212529773 15152005 304 9078820936044647321 15152005 77 11602540936251244129 15347591 1 18411138038928642971 15684393 108 11095585819432707667 15803439 3 16486971804342368895 15840311 113 18260549974369972631 16067689 134 18115602581126938612 16067689 68 12108055631867834253 16126227 98 18411138031234175467 16989713 51 17344059947235947415 16994733 274 18335135427434142000 17852330 31 17167863062918440466 18393751 57 18114463350094859995 19053607 189 18343010103943145114 19302320 297 17968100849976762156 19303781 99 8430315688846042979 19304671 126 18131079181717239094 19309040 13 18272083881658710159 2026 5 8718825388861234721 20691028 202 18410856542992761423 20982279 24 14419507263497452552 21033648 29 18334019367683145263 21298829 104 18408887351505154045 21585481 104 14333408926872303947 21772523 7 15983966220599535248 21792938 703 11311768501884056006 21867126 195 11602824622798287064 22002106 203 9295286106488136036 22122407 14 17824831281100425744 23522609 53 17387703941025012534 23569914 152 17914918452395239294 23569914 2 16340575254740892976 23569943 247 8718530733152034941 24771293 8 18408884053566240173 25025965 108 11386368192887358121 25242607 90 10809635831004079765 2748736 6 18410284792540762791 3918712 181 18341328916399515337 406291 66 9223228546714792705 4366758 26 18044944708414792500 44249763 50 17774427416998519622 474113 269 8286191727112109897 5219985 13 18411979131554555639 54583773 228 18413101755334170621 5470011 282 13254501102854157403 5718773 13 9007057963502717771 5776283 40 18272367577644988353 5937810 71 17774734137692445369 6201320 82 18339940297801959440 6204607 403 18129669583281070609 6289498 60 18408041818474038417 636775 72 18267302217384644512 6712543 237 15357706267079858313 96874 4 10807945855524533716 9849439 229 18408605825485285991 > 634.59 30.55 4.76 1.19 15.71 0.18 0 -42.52 3.84 5.51 -0.06 -2.33 -0.17 -0.97 > 1400.962 > 342.6 > 2 5 10 $$$$