49789625 -OEChem-04192422403D 38 41 0 1 0 0 0 0 0999 V2000 -0.9714 -0.3810 1.8684 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9219 -2.2429 -1.1225 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1811 -2.2861 0.9299 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8819 -2.8791 -0.7102 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1959 -0.4431 -1.9828 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9412 -0.4925 1.1862 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4521 0.6736 -0.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1256 -0.1824 -0.4639 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 -0.5401 -0.5302 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3693 0.5477 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0214 -0.3605 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -1.9953 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -0.0514 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 0.1536 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1023 1.8908 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5775 0.1806 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7238 -0.1313 1.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5199 -0.3244 0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8205 -0.1033 0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 0.5626 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7938 0.8341 -1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 1.0444 -1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0437 2.8670 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5188 1.1565 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2518 2.4997 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9711 0.0028 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1667 2.1928 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8441 -0.8446 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 -0.0492 2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3338 -0.8680 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 -1.0997 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 1.2134 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 1.5696 -2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8361 3.9127 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4605 0.8715 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9849 3.2596 0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6011 0.7053 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5893 -0.8413 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 3 12 1 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 31 1 0 0 0 0 6 19 1 0 0 0 0 6 26 1 0 0 0 0 7 20 1 0 0 0 0 7 26 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 15 23 1 0 0 0 0 15 27 1 0 0 0 0 16 24 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 23 25 2 0 0 0 0 23 34 1 0 0 0 0 24 25 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 M END > 49789625 > 0.8 > 1 44 8 10 43 38 3 46 31 47 32 5 2 45 21 34 30 25 18 33 24 15 11 28 22 26 13 27 48 4 16 6 20 42 29 23 12 36 39 7 9 41 19 35 40 14 17 37 > 36 1 -0.08 10 -0.14 11 0.2 12 1.02 13 0.17 14 0.05 15 -0.15 16 -0.15 17 -0.11 18 -0.15 19 0.08 2 -0.34 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.56 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.34 5 -0.68 6 -0.36 7 -0.36 8 -0.57 9 0.6 > 4.6 > 9 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 1 8 11 13 17 rings 5 6 7 19 20 26 rings 6 10 15 16 23 24 25 rings 6 14 18 19 20 21 22 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 02F7BAB900000001 > 63.1184 > 45.832 > 10165383 225 18131074788957394177 10291535 26 17560805398729012905 10411042 1 18052254296502999727 105312 117 18131070390409703485 10595046 47 18261674887009025190 107951 10 18272091582751076423 10906281 52 17603883195622816380 11315181 36 18187924031910447038 11405975 8 18411697729306789640 11796584 16 18130788945851522982 11823591 26 18267862792706629609 12107183 9 17756417171679572312 12166972 35 12103264020128076585 12236239 1 18186240615162895328 12516196 113 13039181498861230050 12616971 3 17603587435036480724 13533116 47 17202770272457372510 13544653 18 15123516921439523394 13583140 156 17917987291698913278 14251752 14 18342458097992973128 14294032 229 18342453691926895653 14713325 29 18409452518284484627 14955137 171 13551480245910237926 15163728 17 18054239726444347417 15183329 4 17385717007386239474 15788980 27 17489868271759241830 17093844 174 18060412534755893330 17844677 252 18271525411587617296 19489759 90 18130785672183875958 200 152 18187645851574624498 20645477 56 18342176644269760601 21033648 144 16951128516467579390 21033648 29 17560501989723157704 21033650 10 18193020169821965708 21424621 283 17559405656324286417 21756936 100 17967816037614783433 220451 1 18040434391684462298 22224240 67 16081094758002918041 23081809 10 18114178658023490650 23198884 109 18272934895073304953 23402539 116 18259984890329222044 23522609 53 17532397338683364828 23536379 177 18409167697506534192 23559900 14 15769761482019246978 23569914 152 14973797268946949076 23569943 247 16879329140290798122 24771293 8 18114741664281804284 3004659 81 11383535768801728849 3009799 131 16200428040203796448 3610482 184 17896058653184853492 392239 28 17241917366173567889 4015057 19 15267048285572883699 4073 2 18186808006729880954 4169191 19 16951414407209403524 497634 4 17531246218411937703 5104073 3 16805890710141205504 5265222 85 18128259076832795974 5283173 99 18272929444912917496 542803 24 18187083953719333560 57527295 17 16558179390334952989 59755656 520 17022907851889621834 6327066 14 18191299378559388709 7226269 152 17917990542562187864 7808743 9 18410573942819450441 9996256 80 17313108561473497712 > 494.51 15.27 2.21 1.44 17.23 0.28 -0.09 -5.58 -0.45 -4.48 0.44 0.2 0.26 -1.57 > 1096.319 > 270 > 2 5 10 $$$$