26898835 -OEChem-04242420453D 46 48 0 0 0 0 0 0 0999 V2000 4.7231 -1.5510 -0.3397 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5931 -0.1827 0.8262 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 0.9729 0.2187 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 4.2428 0.4434 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9813 0.7060 -0.6662 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0764 -2.8056 0.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2340 -1.2511 -1.6702 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8512 -2.5264 1.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2158 -1.1630 -0.4203 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 -1.4372 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1976 -1.2559 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2242 -2.1301 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3463 -0.6536 -1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5405 -1.4668 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8325 -2.0394 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9546 -0.5631 -1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9158 -0.2371 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 -1.7764 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0866 1.9630 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2410 -0.2254 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7198 2.5708 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 -2.4194 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2627 0.0400 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8591 -2.1420 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2345 -0.9124 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 2.3025 1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2368 3.4038 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3385 2.8673 1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 3.9689 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8213 3.7006 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6985 -2.7399 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -0.0997 -2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 -2.6024 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4724 0.0539 -2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5799 -0.5830 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5276 1.8495 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7463 2.6228 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8111 -0.3626 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2420 -3.3863 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5703 0.9895 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6157 -2.8842 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2831 -0.6976 -0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2957 1.6513 2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 3.6183 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9529 2.6569 2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4104 4.6168 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 30 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 8 18 2 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 35 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 22 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 23 2 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 27 29 2 0 0 0 0 27 44 1 0 0 0 0 28 30 2 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 M END > 26898835 > 1 > 1 89 26 35 12 17 47 88 3 55 49 62 77 40 21 14 30 86 48 6 24 72 84 66 36 2 54 79 10 85 64 87 13 67 61 73 45 51 25 8 57 81 63 70 28 68 76 29 37 32 22 74 83 5 34 59 7 15 78 18 50 23 41 52 75 65 38 82 39 43 27 80 46 71 4 69 11 42 56 44 20 33 53 90 9 58 31 60 19 16 > 43 1 1.2 10 -0.01 11 0.12 12 -0.15 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 0.08 18 0.54 19 0.42 2 -0.34 20 0.79 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 0.19 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 39 0.15 4 -0.19 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.36 6 -0.65 7 -0.65 8 -0.57 9 -0.55 > 8 > 8 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 6 10 11 12 13 15 16 rings 6 14 17 22 23 24 25 rings 6 21 26 27 28 29 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 019A719300000001 > 79.8797 > 40.615 > 10670039 82 18337686204970805382 11646440 116 18335150795017446523 11963148 33 17187843663424281511 12156800 1 16300600155090867621 12166972 35 18040159517207303390 12422481 6 17981293953858447480 12516196 113 18411138047670869903 12645989 146 18343865498372914022 12788726 201 18189897517595919115 133893 2 18052283927112479913 13402501 40 18339918307104420432 14040221 97 18043525226071036580 14394314 77 18264492780782538857 14790565 3 17476360500983198289 15264996 151 18259702324283723040 15264996 44 18128828619239315812 15419008 47 18059851736871036650 15927050 60 17693095575455131252 17980427 23 17703243862090649955 18336668 15 18186241723037806245 20721686 56 18265611163810330720 21033648 29 17632281355289631555 21344244 246 17980184607762910935 23559900 14 18335695105260857935 329604 57 18410294709467034452 3298306 158 17835808865079213917 373842 8 18338796827246718800 392239 28 18339084795849763496 4280585 95 18335975420032149833 469060 322 18336559213208703201 6004065 56 18340482382930734183 > 570.96 12.75 5.01 1.16 4.03 6.24 -0.07 -10.23 -0.16 0.11 0.71 0.58 0.13 0.95 > 1224.328 > 318.1 > 2 5 10 $$$$