70236890 -OEChem-04252411553D 62 66 0 1 0 0 0 0 0999 V2000 1.0225 -0.9568 -4.8445 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 1.8318 0.5059 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7085 1.0778 1.9726 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 -1.6978 1.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0326 -1.6384 1.1413 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 5.7025 0.9035 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 4.5059 -0.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1652 -0.2497 0.1361 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2412 -1.2240 0.4374 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9479 -1.9890 1.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5164 -2.2431 -0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3413 -0.4758 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3265 -1.6241 -2.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9112 -1.1249 -2.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8188 -0.9966 2.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 -2.7730 1.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0945 -2.9701 2.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 -0.0425 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0736 0.9143 0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6541 0.5163 0.1930 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1993 2.0473 0.3660 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1815 -1.2565 -3.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.1799 -2.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1755 0.5089 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 3.3717 1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 -0.7756 -3.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 -0.6095 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 1.6404 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0432 4.5487 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2810 -0.5848 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2607 1.6551 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9703 0.5422 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -2.8768 1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 -2.5744 1.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1536 -0.6247 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5489 -2.6065 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8761 -3.1277 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 -0.7915 -2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5196 -2.3793 -2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8152 -1.5945 3.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8381 -0.5170 2.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7135 -0.3816 3.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3703 -3.2321 2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7878 -2.1382 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6835 -3.6005 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9695 -3.4313 3.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1428 -3.7967 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0640 -2.4592 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3448 -0.1070 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 2.1613 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6365 -1.7358 -4.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 0.1633 -2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 3.4895 1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0044 3.4156 2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 2.5187 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7953 2.5349 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0566 0.5651 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 -3.2527 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 -3.6312 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0562 -2.1582 2.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8398 -3.4868 2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0383 6.4919 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 19 2 0 0 0 0 4 27 1 0 0 0 0 4 33 1 0 0 0 0 5 30 1 0 0 0 0 5 34 1 0 0 0 0 6 29 1 0 0 0 0 6 62 1 0 0 0 0 7 29 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 22 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 22 26 2 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > 70236890 > 0.8 > 1 20 15 21 9 19 6 7 17 12 18 14 13 5 4 10 8 16 2 3 11 > 35 1 -0.18 12 0.12 13 0.14 14 -0.14 18 -0.14 19 0.57 2 -0.56 20 0.57 21 0.34 22 -0.15 23 -0.15 24 -0.14 25 0.06 26 0.18 27 0.08 28 -0.15 29 0.66 3 -0.57 30 0.08 31 -0.15 32 -0.15 33 0.28 34 0.28 4 -0.36 5 -0.36 51 0.15 52 0.15 55 0.15 56 0.15 57 0.15 6 -0.65 62 0.5 7 -0.57 8 -0.48 9 0.3 > 6 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 6 7 29 anion 4 10 15 16 17 hydrophobe 6 12 14 18 22 23 26 rings 6 24 27 28 30 31 32 rings 6 4 5 27 30 33 34 rings 6 8 9 11 12 13 14 rings 7 2 8 12 18 19 20 21 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 042FBADA00000001 > 142.3379 > 66.123 > 10305334 12 17546713864529164402 10721379 63 16474535438441312133 10764073 3 14937170213016306488 11578080 2 17390228475325131293 11582403 64 17407374967622038913 11763715 3 17971503829367703128 12104220 1 18336264652474210096 12160290 23 18127426557035374945 12422481 6 17631753598224178862 12788726 201 18193816185885437353 133893 2 17480569877890575605 13583140 156 18410854403751239200 13911987 19 17899130800754128188 13965767 371 17059235677469940627 14856354 85 18340488984685539790 15324884 4 17555778419193231653 15403338 16 18264212593868099351 15775530 1 17698752232120583709 17974551 9 18122898729739457730 19319366 153 16615312599609739847 23598288 3 18270391673491988264 244849 19 17755842458433342335 3380486 77 17986659570976183239 35225 105 17980217300230839835 376196 1 17123365608288833552 392239 28 18122063375954523240 469060 322 17987222499106776542 484985 159 17896873266447005122 513202 73 18200889391669152006 > 661.38 7.74 4.91 3.61 6.71 8.63 -4.89 -5.83 4.55 -1.42 2.61 -1.47 -2.74 -1.09 > 1443.923 > 357.1 > 2 5 10 $$$$