54765751 -OEChem-04242404163D 51 53 0 0 0 0 0 0 0999 V2000 -6.2364 -1.6266 -1.4116 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5019 0.5388 -1.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2311 -0.1873 0.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7101 -2.1973 1.3069 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2283 -1.3361 1.0493 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8433 0.4405 -0.0569 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 0.4628 0.1418 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6125 0.5772 -0.8532 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2967 -0.4711 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5942 1.7020 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4064 0.6858 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7999 -0.7023 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0907 1.4199 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6189 -0.4755 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3835 -1.1370 0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9697 -0.7176 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6725 0.5100 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0618 -1.5520 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6874 0.0687 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 0.9032 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3903 -1.1590 0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1736 -0.2357 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4556 0.4636 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4420 -0.0480 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6853 1.6962 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8775 2.3698 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8003 1.7729 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7958 -1.7658 -2.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0776 -0.0459 -2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -1.4427 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3052 2.3628 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3814 2.2211 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0920 0.8937 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1277 1.5807 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1496 -1.3329 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0551 -1.2105 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3564 0.9845 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6537 2.3522 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8782 -0.6137 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8222 -1.4064 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 1.1904 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 -2.5120 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 1.8626 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1312 -1.8594 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1487 1.3704 -0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9490 2.1426 1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0788 3.3310 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7459 2.2571 -0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7958 -2.7088 -2.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8997 -0.9485 -3.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6495 -1.7721 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 28 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 15 2 0 0 0 0 5 22 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 7 45 1 0 0 0 0 8 24 1 0 0 0 0 8 27 2 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 54765751 > 1 > 1 10 31 60 27 37 13 16 30 53 46 66 21 40 59 32 49 44 12 64 36 58 38 63 6 48 61 54 45 47 14 55 34 41 26 35 33 19 56 15 42 52 57 62 65 25 23 43 4 51 24 18 29 11 9 2 5 28 17 7 8 3 22 39 50 20 > 36 1 -0.33 10 0.27 11 0.27 12 0.28 13 0.28 14 0.28 15 0.63 16 0.09 17 -0.15 18 -0.15 19 0.12 2 -0.56 20 -0.15 21 -0.15 22 0.54 23 0.09 24 0.41 25 -0.15 26 -0.15 27 0.16 28 0.23 3 -0.43 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.81 7 -0.55 8 -0.62 9 0.27 > 10.2 > 10 1 2 acceptor 1 28 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 acceptor 6 16 17 18 19 20 21 rings 6 2 6 9 10 12 13 rings 6 8 23 24 25 26 27 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0343A8B700000001 > 78.0027 > 50.747 > 10 15 16660363666654810241 10054150 59 16833168704321309479 10076449 9 13470689243976622650 10100884 174 8357381810634787025 10533779 47 13695864780176036480 11135609 127 18200030781396094136 11135926 11 17821729433638094571 11315181 36 18343866615654565809 11456790 92 13190339089420854924 11638347 137 12035445039679861968 12082328 90 17988923370917781285 12664476 115 14996001043740114013 12838862 33 17894900867868273964 13553643 46 16877660189130424796 13673619 4 13470688135748888754 13685833 64 11239998949854220370 14150022 121 12612743606046555302 14251764 46 18259987072436365500 150020 25 17561079224458256376 15247644 1 15482674563985793580 15461852 350 18059855086660703439 15690457 1 10519981548349522528 1577012 14 18335135371452133571 17093844 174 13984660348564593289 1754908 1 7853572392551626988 1754911 235 18411136931195189852 1818759 1 12535632691406530748 18681886 176 18060127778592778787 195137 175 18410014312611862089 19841028 212 12031247074067606308 21095123 145 15719688622915240777 21150785 3 18060419131377234303 21585482 111 17969782986650538493 21792961 116 15698004015589428574 23576562 1 18269269247654571261 246663 6 13686300183995908356 24771293 8 18186802465314740212 249057 3 16343979230723436520 395649 100 18337952397984995183 4073 2 17967257489750166195 4169191 19 17894347766026955557 4339292 15 16415469498647537845 54039377 194 18059291089416439399 5470011 282 16559032714680253124 5758199 1 18040436577152734474 5937810 71 18130232541180744161 636775 8 16200433610813140359 9953998 17 10737280243508109191 9962374 69 11527650974004342920 > 541.66 32.73 2 1.29 41.26 0.21 -0.25 8.92 -15.48 -3 -0.04 -1.06 -0.76 -2.16 > 1128.893 > 309.4 > 2 5 10 $$$$