9099810 -OEChem-05072406133D 46 48 0 0 0 0 0 0 0999 V2000 8.2117 0.5205 -0.0304 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.9680 0.1613 -0.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 1.7653 -0.1288 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8436 -2.7513 0.2020 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8591 -1.8834 0.1447 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1836 -0.1491 0.0612 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5813 -0.4805 0.0367 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7049 1.1328 -0.0983 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6104 -1.7608 0.1312 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.9246 -0.8375 -1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8433 1.0392 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3653 -1.0688 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2887 0.7081 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7874 -0.2319 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1335 -1.4771 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9920 0.9278 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 -0.3981 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7410 -1.5593 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 0.8455 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7718 0.0376 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 0.5668 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 0.9754 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6619 -0.3031 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9363 2.0909 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0478 -0.4606 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3221 1.9331 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8779 0.6574 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4756 -1.8028 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9076 -0.2079 -1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8279 1.8401 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3324 1.3939 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9501 -1.4740 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4198 -1.7882 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3428 -0.0005 1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8167 1.6178 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7108 -2.3950 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4456 1.9125 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2668 -2.5349 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0751 1.7872 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2032 -1.4233 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 -0.6402 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9036 -0.5200 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 2.0781 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0199 -1.1782 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5198 3.0928 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9687 2.8034 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 21 2 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 7 40 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 8 43 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 M CHG 2 4 -1 9 1 M END > 9099810 > 1 > 1 11 7 19 8 24 4 22 23 6 9 21 12 16 20 14 15 2 10 18 13 25 5 3 17 > 36 1 -0.19 10 0.37 11 0.37 12 0.28 13 0.28 14 0.1 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.56 20 0.43 21 0.57 22 0.1 23 -0.15 24 -0.15 25 0.13 26 -0.15 27 0.19 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.52 40 0.37 43 0.4 44 0.15 45 0.15 46 0.15 5 -0.52 6 -0.84 7 -0.55 8 -0.87 9 0.91 > 8.2 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 cation 1 7 donor 1 8 cation 1 8 donor 6 14 15 16 17 18 19 rings 6 2 6 10 11 12 13 rings 6 22 23 24 25 26 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 008ADA2200000001 > 99.0405 > 60.978 > 10050765 1 18124317099823866021 10299344 5 18343584044864919969 10319688 140 17532078411222821626 10917259 128 16700904765685492345 11135609 127 18266740376203393772 11315181 36 18059579122728459257 11524674 6 16845572041146690463 11719270 70 17632298964908648958 12082328 90 18342173385001454519 12089408 11 18273215314221069261 12592606 108 18411698811754612031 13533116 47 18412544306627154760 13617811 41 15719393911123955022 13885169 127 18412262818491599145 13914758 101 18272375248213283713 14118638 360 16226316033148310157 14216079 64 18335420136964636238 14251764 18 18343585148618812981 14251764 46 18410855473013076672 14933364 13 18334858324686950920 15131766 46 16340581864068820768 15183329 4 18408602565134765698 15301273 46 17167579384538745871 15328684 2 17559964220752219043 15419008 47 16805313414532831597 15461852 350 17560804381391001381 15510794 2 17749393693043522370 15849732 13 17385442142047530559 19301679 30 17488752147561974910 20165401 70 18342453691394555318 20554085 129 15410892938133216238 21130935 74 18340769342105557851 21315759 40 18273217508422031849 21315763 28 18412825798420114257 21792934 111 18272642446587321088 22224240 67 11815897860005474965 232437 2 18412827992578547487 23559900 14 18338229496141767177 23569917 315 18261961855840855643 249057 3 16443068330803902439 2835820 82 18263642858268381650 2835820 83 18194965137811302326 28498 318 18335137583449701695 3004659 81 18259702294840736016 335352 9 18410293648958408637 4073 2 18041846246055394938 439807 62 18333449825355357554 59682541 35 11600003280540691653 67123 10 18341331171425552725 8209 1 18411982477048508165 99344 41 18273215292124390719 > 504.97 30.51 1.96 0.7 7.52 0.54 -0.01 3.3 0.28 -3.39 0.06 0.81 -0.01 -1.21 > 1076.789 > 280.3 > 2 5 10 $$$$