8035117 -OEChem-04252403383D 48 49 0 0 0 0 0 0 0999 V2000 -0.5164 1.8629 -0.5028 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5095 1.7261 -0.3223 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 -2.4702 -0.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8058 -2.8590 0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 2.1787 -0.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4681 0.8644 2.3255 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3418 0.0034 -0.5374 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6131 0.3556 -0.8403 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6791 0.5539 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6567 -0.5347 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2995 0.0551 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1403 1.4148 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2477 2.4078 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0990 0.0441 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5773 0.9038 1.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0546 -0.6333 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 0.2311 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8767 -2.0589 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3558 0.9650 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 1.0976 -1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6824 -3.8765 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4901 1.5353 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8816 0.3605 1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 -4.1273 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9579 -0.9823 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6433 -1.3313 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1888 3.1199 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 2.9740 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3199 -0.8700 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2359 -0.1620 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8447 0.8029 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5683 1.2192 2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8425 0.0466 2.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2457 1.7361 2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 -0.9655 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6124 1.9763 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5084 0.4501 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6733 -0.6531 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8168 2.1981 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3822 2.1339 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1361 -4.4031 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 -4.2325 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6106 -0.2823 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0096 -0.2391 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -3.7577 -1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7283 -3.5894 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3947 -5.1944 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7119 0.0964 2.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 23 1 0 0 0 0 6 48 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 35 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 8035117 > 1 > 1 19 28 16 21 9 8 15 36 27 38 11 24 26 31 3 6 34 7 13 30 18 35 22 37 17 25 32 33 12 5 4 29 10 14 2 20 23 > 23 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.46 16 -0.09 17 0.1 18 0.81 19 0.69 2 -0.56 20 0.3 21 0.28 23 0.28 3 -0.43 35 0.37 38 0.37 4 -0.57 48 0.4 5 -0.57 6 -0.68 7 -0.49 8 -0.73 9 0.28 > 9.8 > 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 1 8 donor 3 9 14 15 hydrophobe 5 1 11 12 16 17 rings 6 2 9 10 11 12 13 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 007A9B2D00000001 > 50.5572 > 50.854 > 10074138 170 18191013711071923346 10692045 39 18200308811202040898 12166972 35 12607409896972960016 12236239 1 17530683229577041828 12422481 6 18114452363167213682 12592029 89 18335994085690908330 12633257 1 18337674221595623124 12788726 201 17686072990773938326 12838862 33 18411407420373674205 12839892 36 18335136496802052082 13140716 1 18122642792875918665 13533116 47 17917438571357239870 13540713 4 17898862253686617437 138480 1 17832429700284474678 14466204 15 18410574002600755120 14739800 52 17631451168170499617 14790565 3 18337405923130437053 15042514 8 18190752027483587107 15927050 60 18411707585956846311 16728300 4 17532911849826231856 16994733 274 16272216275388634435 17913733 40 18342189842440771107 1813 80 16443347538470495532 18222031 100 7925628860865037196 19591789 44 18193568980742801559 20028762 73 18270686497121872375 20554085 129 18201423775235535144 212916 134 18342166783256879760 22182313 1 17896883157930098599 22224240 67 18341901805460588705 23366157 5 17824276898884307567 23402539 116 18341330084630217237 23559900 14 17904761073023498335 2916195 48 17775566433503369424 4340502 62 18342176652906986214 474229 33 18336272314263005021 5104073 3 18191035504226197377 5265222 85 18264785427274674228 5385378 56 18340497655237683690 58807428 26 18409171021642773314 59755656 215 18336275547830209838 7226269 152 18202566189698397232 7364860 26 18193282901276436599 9981440 41 18408045108734997827 > 458.45 13 3.78 1.19 9.29 5.59 -0.74 -7.88 -5.83 1.7 0.49 1.15 -0.52 0.19 > 932.442 > 268.9 > 2 5 10 $$$$