68297126 -OEChem-04232420123D 41 43 0 0 0 0 0 0 0999 V2000 7.8000 0.5171 0.9092 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.1288 -1.4160 0.8413 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5537 0.8036 -0.8546 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3141 -1.8435 -0.4473 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 0.6989 -0.5372 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1016 2.4237 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6728 1.8942 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 1.3520 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6811 -0.7578 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6207 -0.1535 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2774 0.2070 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0705 -0.3854 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 -1.4788 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2963 -2.0830 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5291 1.9200 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4323 -0.3364 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9546 0.7411 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 -2.4435 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7804 -0.4357 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8605 1.7536 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6557 0.5797 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2039 1.6611 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.2182 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3446 2.7786 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1736 3.2815 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4056 1.5924 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 2.6899 -0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 0.5117 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8644 0.9520 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 1.2418 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9942 -2.8860 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8280 2.3035 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6455 2.7055 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2725 -3.4915 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1402 -1.2771 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5182 2.6029 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7033 0.5221 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8993 2.4415 -0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7056 -3.3282 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1534 -3.8638 -0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3828 -3.5251 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 13 1 0 0 0 0 4 23 1 0 0 0 0 5 12 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 30 1 0 0 0 0 13 18 1 0 0 0 0 14 18 2 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 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 68297126 > 0.8 > 2 54 41 46 12 74 31 35 22 18 80 47 3 21 81 17 39 75 7 52 28 33 55 36 9 45 44 24 43 59 56 50 70 34 77 4 64 76 66 16 51 6 73 26 8 29 23 57 60 15 30 5 63 68 49 40 20 1 83 37 71 27 61 42 10 48 69 25 79 78 14 58 53 19 82 11 38 32 72 67 13 65 62 > 28 1 -0.23 10 0.08 11 -0.15 12 0.33 13 0.08 14 -0.15 15 0.23 16 0.04 17 0.23 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 0.28 3 -0.36 30 0.15 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 5 -0.57 7 0.28 9 0.05 > 7 > 7 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 2 5 12 16 17 rings 6 16 17 19 20 21 22 rings 6 9 10 11 13 14 18 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041221A600000002 > 68.6716 > 35.597 > 10 15 18114184171912536656 10319926 262 17749115516612302946 10411042 1 17835523722475440718 10835480 77 18336824192033954037 12107183 9 18334849559476423120 12403259 415 18114180783831946509 12507560 40 18334861602137134743 12633257 1 16153992451553502613 12769317 202 18272365403816367089 13402501 40 18409166632001970237 13631057 29 17843957277344733807 13690498 29 10735886053699167465 14170010 4 18411421687832752622 14251764 18 18040713701765592552 15196674 1 18335145267837375055 15475509 35 16660916665770576162 15927050 60 18411135883429826494 17844677 252 18268157470365004133 18335252 98 18339645642245259483 20554085 129 17703496784399018690 20567600 254 18335692862813344709 21033648 144 18335976489916545079 21033648 29 17386284278008150341 21033650 10 14333141753852215587 21267235 1 18189069599037403979 21403212 168 18343297077263250458 21452121 103 18408322181180072122 21774942 28 17203058382847689688 21859007 373 17387115487023232341 23559900 14 17895770508198310783 2838139 119 18201431523378233324 335352 9 18411699916083368980 3411729 13 18334856117632845762 350125 39 18335425608130284596 3545911 37 18409735075133660509 4073 2 18114189665302497451 4093350 32 17346604037079917782 4340502 62 18410858776217421902 445580 126 18342739611250285089 5104073 3 18260839159572284611 5265222 85 17976551821450311820 5385378 56 18412263922361264114 59755656 215 18410858746437844828 7226269 152 18060139894722518328 9995097 60 18408888438216100342 > 466.4 18.33 2.89 0.86 6.18 1.28 -0.09 -11.32 -5.06 3.19 0.21 -0.03 0 1.35 > 970.633 > 272.4 > 2 5 10 $$$$