60193948 -OEChem-04242405053D 67 72 0 1 0 0 0 0 0999 V2000 4.2703 -3.0390 0.8105 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 -2.2567 -1.8923 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4093 1.7242 2.7199 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 5.6875 -0.7348 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2051 -1.5474 -0.1963 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1097 -1.0826 0.7821 N 0 0 2 0 0 0 0 0 0 0 0 0 1.1742 2.5431 0.5475 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 -0.7808 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 -1.3731 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7776 -1.1534 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 -1.5499 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1097 0.7473 0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3455 0.3529 1.0824 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1652 1.1857 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 1.8571 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4042 -1.9537 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5230 -2.0003 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4301 -1.4156 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 2.9796 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6776 0.5254 2.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8665 -1.7470 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6184 -3.3956 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4642 -3.1325 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0459 -3.8689 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2607 2.0493 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5316 4.2774 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9138 -1.3897 -0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7211 3.3423 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8684 4.4384 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7643 -2.2163 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4374 -0.5373 -1.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1385 -2.1904 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8118 -0.5113 -2.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6623 -1.3380 -1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4219 6.7693 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4726 -2.3254 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9464 -0.6937 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3509 -0.3301 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 -1.9949 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 -1.4472 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 -2.6283 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2103 0.7233 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3801 -1.2344 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9791 3.1410 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9033 -0.7627 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 -2.4377 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3197 -0.2898 2.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 0.5660 3.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8014 -1.1888 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5140 -1.1719 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4035 -3.3670 1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9061 -4.0962 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5507 -3.1016 -0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0331 -3.6144 -1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1091 -4.9553 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6894 -3.5758 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9466 1.2124 -0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1807 5.0883 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7589 3.4837 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6195 1.8168 3.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7874 0.1135 -2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8004 -2.8341 0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2196 0.1528 -2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7323 -1.3178 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 6.8829 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 6.6810 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9671 7.6859 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 16 2 0 0 0 0 3 20 1 0 0 0 0 3 60 1 0 0 0 0 4 29 1 0 0 0 0 4 35 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 42 1 0 0 0 0 15 19 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 43 1 0 0 0 0 18 27 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 26 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 28 2 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 32 34 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 M END > 60193948 > 1 > 1 9 36 43 33 34 12 14 46 45 49 11 10 3 38 41 40 31 22 37 42 32 5 28 19 18 27 21 50 23 8 15 20 48 30 13 24 4 17 16 35 7 29 2 26 25 47 6 39 44 > 39 1 -0.19 10 0.22 11 0.27 12 -0.16 13 0.45 14 -0.33 16 0.57 17 0.06 18 0.41 19 -0.15 2 -0.57 20 0.28 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 0.08 3 -0.68 30 0.19 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.28 4 -0.36 44 0.27 5 -0.51 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 7 0.03 8 0.16 9 0.22 > 8.2 > 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 4 5 8 9 10 rings 5 17 21 22 23 24 rings 5 7 12 14 15 19 rings 6 15 19 25 26 28 29 rings 6 27 30 31 32 33 34 rings 6 6 8 11 12 13 14 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C9C00000001 > 93.5816 > 66.152 > 10169797 241 17102566584981841011 10258939 38 18413100680859591418 10411042 1 18410295847807902367 11062273 19 17688586491661107533 11297750 10 18272646853487185984 11331351 85 18059014007795172017 11386260 185 18195512904990756367 11445158 3 17060622222078249332 11991303 11 17972879151237627693 12788726 201 18333731282266437171 13540713 4 18129924716542047672 13590594 115 18337122228351336553 13617811 41 18192997234733651740 13673619 4 17917439739214180930 13690498 29 18343587317793848646 13757389 114 18048608023133112428 13785724 45 18339083808603267051 14068700 675 18333737935302199646 14114206 34 17749111080338302089 14114211 80 17619637877808826072 14294032 229 18123203311160737560 14556957 393 18189641430692537646 14790565 3 17546166307812585864 14918310 93 17702121329216680452 15081414 286 18194678400802178497 15198563 99 18410863131340998405 15219462 58 18124002708149590974 15324884 4 17773289298315421552 15420108 30 16973343242073381064 15444296 8 18341898485155464119 15664445 248 18050290567886309772 15775530 1 18058145311635734928 15876981 60 18261125053869980359 16087824 20 18265618681354129953 16090146 7 17119170928711050762 17492 89 18196098746825544102 1813 80 18272381905049082719 18365409 1 18191592939241702813 19301676 85 16613093166523424758 19319366 153 17044286472681788941 21049683 271 18199760305038564778 21120745 212 18335991891268776861 21365058 113 18266188403742522615 21639891 77 18129942261535887394 22182313 1 18130205113339210530 24180151 214 17240771717615935082 24180151 248 18341898549754617492 24771750 20 17107074625378151973 255183 451 18269840990071250991 3103668 31 18335416812976675181 3388396 114 17973192748634026772 4066623 53 18410012182250171836 4144715 1 18045220694892303347 57527585 21 17391684065426848324 5969126 39 18412546500822998510 6058803 2 17970636182346369842 6700243 42 17913525409067661260 70251023 43 18337678619198567810 9658208 31 18053086338113775488 > 680.46 13.45 7.42 1.67 3.18 15.52 0.54 -20.76 -4.69 -9.77 -1.51 2.04 -0.16 1.72 > 1497.593 > 372.3 > 2 5 10 $$$$