5757 -OEChem-04242416523D 44 47 0 1 0 0 0 0 0999 V2000 5.0614 1.1501 0.2674 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8575 0.1485 0.4388 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6642 0.5840 0.1481 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9839 -0.6954 -0.3789 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5151 -0.7803 0.0353 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2462 0.4358 -0.5745 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0948 0.3353 -0.3668 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9554 1.7926 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 -1.8059 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4403 1.7758 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 -1.1612 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 -2.0728 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6653 0.7312 1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 0.3642 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 -2.1589 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3535 -0.8743 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5552 1.5065 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7366 -0.9297 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9294 1.4358 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5198 0.2188 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 -0.6750 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4403 -0.7504 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 0.3544 -1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1534 0.5204 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1053 1.7938 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 2.7297 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8553 -2.6878 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7631 -2.1275 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2521 2.0029 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 2.6014 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9234 -1.3215 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9008 -1.6102 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 -2.9540 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1885 -2.1013 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1676 1.6589 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6577 0.7696 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 -0.0912 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5119 -2.4285 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1033 -2.9658 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9356 0.8680 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 2.4755 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2044 -1.8813 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5261 2.3416 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2408 1.0380 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 40 1 0 0 0 0 2 20 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 M END > 5757 > 0.6 > 1 > 16 1 -0.68 14 -0.14 15 0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 40 0.4 41 0.15 42 0.15 43 0.15 44 0.45 6 0.14 7 0.28 > 1.4 > 7 1 1 acceptor 1 1 donor 1 2 donor 5 3 4 7 9 11 rings 6 14 16 17 18 19 20 rings 6 3 4 5 6 8 10 rings 6 5 6 12 14 15 16 rings > 20 > 5 > 0 > 0 > 0 > 0 > 1 > 9 > 0000167D00000001 > 68.4596 > 35.62 > 10 15 18262512710780645640 10411042 1 16969703283687688743 10616163 171 18338239395883154686 10967382 1 18410012100429229070 11132069 177 18409162216832884669 11578080 2 17201347718505248258 12011746 2 18410859841042374310 12107183 9 17690845558000159065 12236239 1 13470690338792453460 12251169 10 18335139816864396069 12403259 415 18410852127603240605 12403814 3 17530960289353343621 12500047 106 18271238421624861530 12592029 89 18334859377112304987 12788726 201 17703518696578858128 128620 24 11818992989152349105 13140716 1 18192429898953651512 13533116 47 17846218813073552003 13544592 145 18272379637759764926 13675066 3 18341893012844745609 14178342 30 18123731313450613666 14341114 176 18409738343777605753 14866123 147 17046555868986690930 15042514 8 18263932206156989787 15196674 1 18410012108982090935 15256400 18 18410857620686823693 15295992 7 17845930826899781123 15536298 74 18413671296627645270 1601671 61 18409168826940819996 16945 1 18266170819592368622 17349148 13 18412820287929204701 17804303 29 18410296916890392117 1813 80 16950285091842931756 18186145 218 17417805158171412875 19141452 34 18413108389914235807 192875 21 13830133918406568194 19591789 44 18192993725128068838 200 152 18131627885965453901 20028762 73 18272929458099065015 20261772 1 18410856577167961319 20510252 161 18341895147623301209 20645477 70 18200878374956666302 21033648 29 18271512131406579929 21267235 1 18337399244825179854 21279426 13 18124035632930519374 21421861 104 17895744090149736410 22854114 59 18412546505207311417 22892500 29 17274814788166584896 23184049 59 18410576175690384255 23402539 116 18342170081765240151 23557571 272 17773880972535682807 23558518 356 17682680979747269074 23559900 14 18413389822146813342 2748010 2 18337666399911122230 3004659 81 18260835844047909814 335352 9 18410013195572088855 34934 24 18411133675799850702 350125 39 18409735045496469133 351380 180 18409730664571278687 3545911 37 18411703192367818988 4214541 1 18409167684326479901 465052 167 17967541176940287083 495365 180 17346587600050392546 5104073 3 18409449150412323065 542803 24 17346883342628774985 59755656 215 18335983048405458773 69090 78 18341891905091661271 77779 3 18409450271409361990 7832392 63 18341046427736201710 9709674 26 18410862087368844367 9999458 23 17967819357476725574 > 399.85 9.72 2.11 0.84 3.73 0.39 0.22 -1.2 1.2 -0.24 -0.15 -0.38 -0.13 0.32 > 871.414 > 217.1 > 2 5 10 $$$$