3594605 -OEChem-04242419123D 47 49 0 0 0 0 0 0 0999 V2000 1.0266 0.4535 -1.1294 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7272 -4.2818 -0.5893 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 -1.7811 0.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0328 -0.0055 1.6652 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2194 -3.3427 -0.2177 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 -1.9206 -0.4718 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4281 -1.8182 -0.2818 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 3.9462 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0603 2.5979 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 4.2734 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 1.5363 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 3.2184 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 1.8391 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 0.1282 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 -0.5772 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3711 -0.5200 0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7193 -2.6075 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7376 -2.4825 0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 -2.1989 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6666 -1.0099 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9637 -0.0743 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9948 -1.1735 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 1.1516 0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2917 -0.2881 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4447 2.1921 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2088 0.7525 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7851 1.9926 0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3336 4.7390 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1595 3.9194 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0967 2.3041 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9532 2.7148 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1215 5.2598 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9155 4.3271 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6351 3.3670 -2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 3.3519 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7592 -2.5155 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 -0.8244 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8257 -3.4573 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6690 -1.9284 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 -2.6370 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1943 -0.0350 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4284 -2.1695 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5002 1.3462 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6369 -1.2479 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1166 3.1564 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2527 0.5974 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4994 2.8023 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 17 2 0 0 0 0 3 16 1 0 0 0 0 3 18 1 0 0 0 0 4 16 2 0 0 0 0 5 19 2 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 36 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 3 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 3594605 > 1 > 1 16 15 12 13 11 9 10 22 14 19 21 17 6 18 4 8 5 20 7 3 2 > 34 1 -0.08 11 -0.18 12 0.18 13 -0.14 14 -0.09 15 0.1 16 0.81 17 0.5 18 0.28 19 0.62 2 -0.38 20 -0.14 21 0.03 22 -0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.43 36 0.37 37 0.37 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.49 7 -0.49 9 0.18 > 8.8 > 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 11 13 14 15 rings 6 21 23 24 25 26 27 rings 6 8 9 10 11 12 13 rings > 27 > 0 > 0 > 0 > 1 > 0 > 1 > 11 > 0036D96D00000001 > 77.5381 > 40.689 > 10439779 11 18268710515569771443 10816530 90 18335713758414841892 10928967 22 11747212536986680185 10937287 8 18340211915849175359 12107183 9 18409722963500173714 12166972 35 18342738494437111611 12422481 6 18187363216714196317 12633257 1 18335135410233205895 13785724 45 18267587893066626670 14020679 6 17894632569218738682 14117953 113 18340770325547190461 14251764 38 18337956825990152083 14251764 75 18269007538740180233 14466204 15 18337952290119448651 14790565 3 17541666457966010868 14849402 71 18335707152074521628 15081414 286 18267586797395902703 15142526 21 18260831531626522803 15320467 1 18195251014596241169 15419008 145 18191016807648092705 15420108 30 18053089912317239062 16087824 20 18337392630638880068 16112460 7 18410293618398167880 17810953 82 18410578413426621101 19302320 297 18338244760951441953 20028762 73 18272653402679069198 20715895 44 18413108347027561097 20739085 24 18261116283304467292 21033648 144 18115016532854378663 21033648 29 17916284161246944978 21304253 13 18412258433609181602 21315763 129 18409450267837094131 21315763 76 18411697648256246721 21315764 268 18334290981467594605 21421861 104 17969202582445261656 21859007 373 17604694583475260533 23522609 53 17318451269859773884 23559900 14 17916885607013027286 245318 6 17970926663648097853 2838139 119 18409726236866087621 3117164 225 18334858341777351035 3680242 22 18410300207183935857 4144715 1 18188219817539541923 5104073 3 18115022038591151307 513532 50 17988090967264033798 57724786 102 18334853973964052260 6328613 192 18262529203386243644 6371009 1 18341323436411206625 653340 110 18052820247868343297 9981440 41 18265621064469817747 > 535.78 15.97 5.44 0.97 25.02 0.64 -0.07 6.15 -5.19 -5.43 0.97 -0.68 0.12 -1.72 > 1117.85 > 305.1 > 2 5 10 $$$$