24687847 -OEChem-05042410153D 56 58 0 0 0 0 0 0 0999 V2000 3.1486 -1.6532 -0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1585 1.6527 0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9324 0.1364 -0.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9381 -0.1369 0.2209 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8403 2.2520 -0.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8342 -2.2515 0.0607 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3891 2.1157 -1.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2260 -2.1010 -1.2651 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9104 -1.6009 0.4493 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9421 1.5976 0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 -0.2144 -0.3834 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 0.2143 0.4666 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 1.2996 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7556 1.1353 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7611 -1.1352 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 -1.2997 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 -0.5091 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6964 0.5089 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6351 0.6658 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6350 -0.6657 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9603 1.0381 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9622 -1.0383 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2718 0.3550 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2803 -0.3559 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4310 0.9215 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3569 -0.9150 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3352 -0.8687 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4341 0.8595 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6537 0.2641 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5874 -0.2584 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5580 -1.5262 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6646 1.5162 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7172 -0.9597 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7413 0.9573 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 2.2747 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0521 1.2580 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3615 -1.2546 1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 -1.9120 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5071 1.9127 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3546 1.2537 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0581 -1.2580 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8345 -2.2751 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4086 1.2934 0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5459 1.2283 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 -1.3065 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4211 -1.2139 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4515 -1.3284 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6174 1.3131 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5537 0.7107 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4274 -0.6929 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6021 -2.4778 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7796 2.4613 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4755 2.4343 -1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0744 -2.3289 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6041 -1.0677 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5720 1.0706 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 2 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 20 1 0 0 0 0 4 22 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 25 1 0 0 0 0 7 53 1 0 0 0 0 8 26 1 0 0 0 0 8 54 1 0 0 0 0 9 33 1 0 0 0 0 9 55 1 0 0 0 0 10 34 1 0 0 0 0 10 56 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 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 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 27 47 1 0 0 0 0 28 32 2 0 0 0 0 28 48 1 0 0 0 0 29 33 2 0 0 0 0 29 49 1 0 0 0 0 30 34 2 0 0 0 0 30 50 1 0 0 0 0 31 33 1 0 0 0 0 31 51 1 0 0 0 0 32 34 1 0 0 0 0 32 52 1 0 0 0 0 M END > 24687847 > 1.2 > 1 79 65 55 32 38 17 75 10 19 52 85 50 72 2 40 56 60 51 67 6 11 87 5 34 43 29 86 78 54 68 70 3 42 74 61 84 82 66 14 71 44 8 41 48 35 36 73 69 57 26 18 31 47 59 80 13 30 12 23 83 37 64 46 53 22 77 76 81 45 27 24 16 20 15 4 28 49 39 33 62 58 9 21 63 7 25 > 44 1 -0.57 10 -0.53 11 -0.66 12 -0.66 13 0.3 14 0.3 15 0.3 16 0.3 17 0.57 18 0.57 19 0.34 2 -0.57 20 0.34 21 0.63 22 0.63 23 0.09 24 0.09 25 0.08 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.43 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.08 4 -0.43 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.45 54 0.45 55 0.45 56 0.45 6 -0.57 7 -0.53 8 -0.53 9 -0.53 > 11.2 > 11 1 1 acceptor 1 10 donor 1 2 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 6 11 12 13 14 15 16 rings 6 23 25 27 29 31 33 rings 6 24 26 28 30 32 34 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 78 > 0178B4E700000001 > 87.9496 > 55.824 > 10076449 9 11097854094957711279 11315181 36 17703795830482491379 11409948 35 17313658249607704714 11828042 53 18124312702311521065 12013929 2 18408323272486802818 12089408 11 18409730685566060820 12144603 126 18408321069026590643 12522641 33 18409731751109269322 12664476 115 18343299267016778000 14251764 46 18411138030321545938 15061470 23 18409446990239548796 15065858 18 18041278850135406923 15150948 74 14045744815740198308 15247644 1 15123795088864590981 15510794 2 17418098693469129566 15840311 113 18113339748132456988 16087824 20 18412265009294367149 1754911 235 18342740732320891877 21362267 313 18271246002611320074 21792934 111 18130782374504016296 22164985 6 18187079576915563926 232437 2 18410575098096762939 249057 3 14923948976512783314 3092352 35 18259704515460719123 33684 2 18411138030326807696 395649 100 18335422405029336531 4017518 198 16272208601020704687 44389302 135 18341888560251868842 4625314 4 18410856606894985860 59521270 166 18335699417508126871 6081469 158 17748824116662334404 6523845 18 15339116827503209706 67123 10 18413108359464063305 9663363 56 15554446289495789673 > 631.05 44.99 1.91 0.83 0.19 0 -0.03 0.36 -0.95 0.05 -0.11 -0.08 -0.03 -2.64 > 1349.86 > 344.7 > 2 5 10 $$$$