1307930 -OEChem-03292405313D 42 46 0 0 0 0 0 0 0999 V2000 1.7381 1.2847 -0.8796 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2749 -0.5637 -0.1138 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0892 -0.7560 -0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4263 0.7615 0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6071 -1.8679 0.5598 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -2.6663 0.8512 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4103 5.3677 0.3303 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 0.2007 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1764 1.2233 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9812 -0.9510 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 0.2752 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4689 -0.8253 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9149 2.6345 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3806 -1.4106 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7725 -2.0550 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4564 0.0237 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2038 -2.7781 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -0.8787 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 3.4449 -1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6533 3.1817 1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1077 -2.4793 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7838 -0.4109 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1061 -1.6403 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3106 -3.6264 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7547 -1.7269 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5860 -3.1008 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 4.7953 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 4.5438 1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6813 -1.9716 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2217 0.9798 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2415 -3.2497 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8232 0.1846 0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 3.0503 -2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 2.5774 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3655 -3.4345 0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5782 0.2223 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1460 -1.9516 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1804 -4.6964 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7482 -1.3183 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4479 -3.7611 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6653 5.4739 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1988 5.0233 2.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 6 15 1 0 0 0 0 7 27 2 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 10 29 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 16 30 1 0 0 0 0 17 24 1 0 0 0 0 17 31 1 0 0 0 0 18 25 2 0 0 0 0 18 32 1 0 0 0 0 19 27 1 0 0 0 0 19 33 1 0 0 0 0 20 28 2 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 26 2 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 M END > 1307930 > 0.8 > 1 22 16 9 14 19 20 21 33 30 12 29 7 31 17 25 11 13 15 27 26 8 6 5 18 10 28 2 4 24 32 3 23 > 42 1 -0.57 10 -0.3 11 0.67 12 -0.15 13 0.05 14 -0.02 15 0.23 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.59 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 0.16 29 0.15 3 0.56 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.71 40 0.15 41 0.15 42 0.15 5 -0.42 6 -0.23 7 -0.62 8 -0.09 9 0.23 > 4 > 8 1 1 acceptor 1 4 acceptor 1 7 acceptor 5 2 4 8 9 10 rings 5 3 5 6 12 15 rings 6 12 15 16 21 22 23 rings 6 14 17 18 24 25 26 rings 6 7 13 19 20 27 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0013F51A00000001 > 76.4645 > 40.701 > 10411042 1 18410574015316864831 10622 236 17823963555572618586 11045515 52 18333449854760888677 11056379 131 18267873774457795454 11265709 11 18410295830522278303 11331351 85 17917723404824263335 11552529 35 18265330595625542116 11763715 3 18264510462940889436 12107183 9 17253987555678058370 12160290 23 17902543418157533877 12342043 65 17417269628059882502 12516196 113 18411418453158519283 12553582 1 18339910606407939327 12788726 201 18261949627092336163 13004483 165 18411130329529827103 13140716 1 18412825759517313449 13540713 5 17897449394346338554 13590594 115 18409175433043665705 13631057 29 18410293584639439402 13690498 29 18272095951086017182 138480 1 15168262212503878925 13955234 65 17835526299206820289 14068700 675 18334015003948211540 14347332 77 18336826386509138462 14394314 77 18410579504464040593 15042514 8 18339927009098266221 15439362 3 17905044008563448085 16087824 20 18265614283191516021 17492 89 18266458707652435310 17980427 26 17622157288686702405 18681886 176 18268708479735005346 20600515 1 18059029314842369341 20775438 99 17401749222132920291 21033648 29 16056617430176945171 21049683 271 18117566334225424125 21120745 212 18340783567142899372 21304303 172 18202570549532963465 21796203 349 17976295565735872419 22956985 138 18050276273991886570 23366157 5 17976822318015463693 23559900 14 18194675098246810003 249057 25 17894921677470354014 249999 5 17764589111744017441 283562 15 18262237720655834626 3004659 81 18040431118197228902 3091708 16 9208707309473485329 335352 9 18410290320897090911 3421961 26 18195526119887655179 376196 1 14859464505066572348 4409770 3 18118397355216928269 463206 1 18262804102104067523 5104073 3 18122053210173433842 6058803 2 17970915458362946542 6673363 416 18339938099690729932 6697151 62 18196347403940561791 6700243 42 17914082861768840246 77188 2 18339079392876136221 79837 15 17764025766289776945 9962374 69 18126281094339015303 9981440 41 17401487048517179329 > 540.47 11.9 6.59 0.93 4.71 10.44 0.11 -17.92 -0.29 -4.05 0.89 0.19 0.73 -0.76 > 1223.853 > 281.4 > 2 5 10 $$$$