9821754 -OEChem-09272321083D 46 49 0 0 0 0 0 0 0999 V2000 -1.1790 -0.2844 -2.1761 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2405 2.3383 -0.6659 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5467 0.1279 -1.9954 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6096 1.9627 -0.9009 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7981 1.0177 0.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 -0.5996 -0.3998 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 2.2940 2.5737 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 -3.0407 -0.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1896 -2.6132 1.8534 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6879 0.3017 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 0.0480 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5386 0.1260 -0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2444 0.7304 1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 1.0554 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2808 -1.2110 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8906 0.3613 -0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9444 0.8409 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6257 0.9709 1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4658 0.7853 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5117 -0.3927 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6629 -1.4301 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3953 0.9496 2.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4562 -0.2808 -2.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 2.9074 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4485 -2.3353 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6268 -0.0791 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6601 -0.3787 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8411 -4.1719 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0505 1.3082 2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 -2.4152 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4633 0.2745 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 0.7775 3.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6603 -1.2919 -3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4021 0.4035 -3.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7237 3.7418 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4832 3.2923 -2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5995 2.4057 3.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3463 -0.4334 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6630 0.2685 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5498 -0.8948 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6992 -0.5850 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3670 -1.0540 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5827 0.6620 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2930 -4.9059 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1213 -4.6304 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 -3.8516 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 23 1 0 0 0 0 2 14 1 0 0 0 0 2 24 1 0 0 0 0 3 16 1 0 0 0 0 3 23 1 0 0 0 0 4 17 1 0 0 0 0 4 24 1 0 0 0 0 5 19 1 0 0 0 0 5 26 1 0 0 0 0 6 20 1 0 0 0 0 6 27 1 0 0 0 0 7 22 1 0 0 0 0 7 37 1 0 0 0 0 8 25 1 0 0 0 0 8 28 1 0 0 0 0 9 25 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 18 2 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 15 21 2 0 0 0 0 15 25 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 20 21 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 9821754 > 0.8 > 1 2 7 8 4 3 5 6 > 29 1 -0.36 12 0.08 13 -0.14 14 0.08 15 0.09 16 0.08 17 0.08 18 -0.15 19 0.08 2 -0.36 20 0.08 21 -0.15 22 0.42 23 0.56 24 0.56 25 0.63 26 0.28 27 0.28 28 0.28 29 0.15 3 -0.36 30 0.15 37 0.4 4 -0.36 5 -0.36 6 -0.36 7 -0.68 8 -0.43 9 -0.57 > 7.2 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 9 acceptor 5 1 3 12 16 23 rings 5 2 4 14 17 24 rings 6 10 12 13 16 18 19 rings 6 11 14 15 17 20 21 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0095DE3A00000001 > 107.8297 > 66.294 > 10165383 225 17823718531814199716 1100329 8 18336829779506370082 11370993 70 18261121789689547171 11421498 54 18058735693639818721 11578080 2 17842278361358229632 12035758 1 18040710390335368560 12236239 1 18131352972923480209 12592029 89 18040716931048230282 12788726 201 17488764331646371848 13140716 1 18261957470393201448 13583140 156 18335985260488150773 13782708 43 17167867447668442994 13911987 19 18041010509859927150 13965767 371 16909223649657599216 14787075 74 18272658991143930771 16752209 62 17058921153363264201 16945 1 18188197711204958702 17349148 13 18343016692960436410 17980427 23 17916572259247763660 1813 80 17982462494691052358 18219364 16 18040437680964584478 192875 21 18341622494847130760 19319366 153 18273211976562391239 19930381 70 18187088364513979757 20691752 17 18057582413153414265 21033648 29 17676474077927195444 23419403 2 16835728349571084193 23557571 272 16009034939108120191 238 59 17897695765779730343 350125 39 18117004479699581422 4340502 62 18337404781364870899 4409770 3 16108634573066747720 474 4 18411426085383313440 59755656 520 18337961189650421326 77492 1 18131351877712146589 81228 2 17319573878807842702 8272917 22 18266190426703572265 9981440 41 17123362743540340320 > 523.4 8.26 3.07 2.09 0.58 2.66 0.04 -1.71 0.14 1.17 -0.29 -1.64 -0.59 -1.05 > 1164.391 > 282.2 > 2 5 10 $$$$