65211 -OEChem-10091917103D 64 67 0 0 0 0 0 0 0999 V2000 -0.1493 -2.2179 0.1452 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 2.4009 -1.9129 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9751 2.3335 -2.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 -2.1866 -0.2406 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5992 -2.5136 0.4879 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1884 0.6020 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3538 -0.0684 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0738 -0.1810 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3452 -1.5149 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0271 -1.5527 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2157 2.0474 0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6598 0.6069 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3312 0.4096 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 -0.0299 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4998 -0.3566 0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 -1.5012 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 -1.7237 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4822 -2.1910 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 -2.3241 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1314 2.9612 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 2.4814 2.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1381 0.6972 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8123 0.3204 1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 4.3283 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9161 -3.6302 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6496 -3.7914 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 3.8485 2.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2722 4.7719 1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 2.5390 -1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3588 -4.0557 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0423 -4.3926 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 1.9902 -3.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0357 1.8933 -3.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6984 1.6757 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 1.4766 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4241 -3.2581 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 -3.3886 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3938 1.7751 3.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7622 -1.6939 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4757 -2.0630 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7907 0.2963 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6445 0.6046 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0113 1.7670 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3014 -0.0817 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4688 0.1907 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6935 1.3987 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 5.0581 -0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3533 -3.8393 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4710 -4.1536 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 -4.4958 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3634 -3.7041 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4437 4.1939 3.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 5.8363 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9477 -3.8437 0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8338 -3.5368 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4155 -5.1317 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7775 -3.7483 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3540 -4.5175 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0660 -5.3732 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0764 1.0131 -3.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 2.7252 -3.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2609 1.5795 -4.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5164 2.8590 -3.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4815 1.1756 -2.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 29 1 0 0 0 0 2 32 1 0 0 0 0 3 29 2 0 0 0 0 4 16 2 0 0 0 0 4 25 1 0 0 0 0 4 39 1 0 0 0 0 5 17 1 0 0 0 0 5 26 1 0 0 0 0 5 40 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 18 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 2 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 24 2 0 0 0 0 20 29 1 0 0 0 0 21 27 1 0 0 0 0 21 38 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 28 1 0 0 0 0 24 47 1 0 0 0 0 25 30 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 31 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 M CHG 1 4 1 M END > 65211 > 1 > 1 7 4 3 2 8 6 5 > 39 1 -0.16 10 0.08 11 0.03 12 -0.15 13 -0.15 14 -0.12 15 -0.14 16 0.37 17 0.1 18 -0.14 19 -0.15 2 -0.43 20 0.09 21 -0.15 22 0.14 23 0.14 24 -0.15 25 0.35 26 0.37 27 -0.15 28 -0.15 29 0.63 3 -0.57 32 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.4 4 -0.15 40 0.4 47 0.15 5 -0.87 52 0.15 53 0.15 6 -0.06 8 0.03 9 0.08 > 7 > 10 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 cation 1 5 donor 6 1 6 7 8 9 10 rings 6 11 20 21 24 27 28 rings 6 7 9 12 14 16 18 rings 6 8 10 13 15 17 19 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000FEBB00000001 > 115.4787 > 50.802 > 10165383 225 17328873093548733696 10411042 1 18341890792426768979 11093857 51 17538568012169324143 11582403 64 15762168507725868169 11763715 3 18270420337950578912 12035759 4 18118152275249713140 12156800 1 17627819442567466964 13009979 54 18337687307864757514 131258 43 18196679434924735358 13140716 1 18342452599992366067 14068700 675 18336267834448818958 14955137 171 18337967731233864115 15131766 46 15335693013188883154 1813 80 17967246486169988194 18336668 15 18261667185658280040 21716022 299 18189068619120236198 23559900 14 18270670966551771962 350125 39 18053103913420033504 3886686 26 17256205309075278274 4046055 25 18335420115073595014 4409770 3 18049151173497496019 46194498 28 17459739509880491151 469060 322 17461735995136035160 497634 4 18194405477395348718 513532 50 17556027127368919797 57527585 103 17838302256534456576 6669772 16 17477486868350002700 > 651.55 10.16 6.75 2.2 3.13 0.66 2.29 -18.75 0.72 -0.38 -0.61 -1.8 3.34 -2.3 > 1410.322 > 358 > 2 5 10 $$$$