70030054 -OEChem-04252400093D 89 92 0 1 0 0 0 0 0999 V2000 4.0934 3.4520 -3.7921 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 0.5115 -0.3532 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1597 1.0110 -2.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0629 -3.3473 1.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2474 -2.7997 -0.4629 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5270 0.1300 1.9288 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8060 -1.5272 0.4944 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4131 1.2387 1.8154 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 3.5490 3.3307 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 -3.3686 3.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 -0.1925 -1.5388 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9307 -1.6605 -1.5973 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6924 0.0823 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9925 1.2386 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6511 -0.8550 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9708 0.7176 -2.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6344 -1.3326 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6574 0.6122 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7959 -3.0578 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 -0.5731 -1.2209 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6509 0.0435 -1.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 -2.8685 -1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 -0.9626 -0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6511 -1.7797 -1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 0.8151 -0.1459 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4783 -0.4197 -2.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1709 0.8130 -1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1076 -3.1475 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5623 -4.3659 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8076 -1.8958 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7078 -0.4073 0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4699 2.0762 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3442 -0.4230 -3.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 2.0029 -2.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 0.7675 -3.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4931 1.9797 -3.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4886 2.2263 1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5265 3.0889 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 3.3888 2.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6018 4.2515 1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5563 -3.4408 3.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6205 4.4014 2.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5854 -0.7204 2.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 -3.6485 4.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 0.2349 2.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7622 4.1614 2.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2530 -0.4859 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4841 1.8804 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7303 1.8610 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1363 -1.7258 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1189 -0.3285 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4502 1.5599 -2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 0.1586 -2.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1276 -1.9459 -1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8931 -1.9656 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1899 1.4873 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1192 0.9095 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 -0.2439 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1907 -2.9403 -2.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 -3.7314 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9577 -0.9956 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 -1.9411 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7593 0.0019 0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3979 -3.9842 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5632 -2.2234 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0437 -4.3362 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3470 -4.5442 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -5.2292 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 -1.7502 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6450 -2.1076 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3712 -0.9563 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6129 -1.3258 -3.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4282 2.9667 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 0.7317 -4.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2693 3.0013 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1309 5.0413 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 5.3100 2.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2489 -0.9749 1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1745 -1.6251 2.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1604 -0.1756 3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1992 -4.5767 3.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2567 -3.7249 5.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3551 -2.7969 3.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8494 -0.5644 2.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1106 -0.1819 2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2014 0.6515 3.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4553 4.2079 3.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5686 5.1800 2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2221 3.5699 2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 21 2 0 0 0 0 4 28 1 0 0 0 0 4 41 1 0 0 0 0 5 24 2 0 0 0 0 6 31 1 0 0 0 0 6 43 1 0 0 0 0 7 31 2 0 0 0 0 8 37 1 0 0 0 0 8 45 1 0 0 0 0 9 39 1 0 0 0 0 9 46 1 0 0 0 0 10 41 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 24 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 17 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 31 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 22 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 58 1 0 0 0 0 21 23 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 25 63 1 0 0 0 0 26 27 2 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 36 1 0 0 0 0 35 74 1 0 0 0 0 37 39 1 0 0 0 0 38 40 2 0 0 0 0 38 75 1 0 0 0 0 39 42 2 0 0 0 0 40 42 1 0 0 0 0 40 76 1 0 0 0 0 41 44 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 46 87 1 0 0 0 0 46 88 1 0 0 0 0 46 89 1 0 0 0 0 M END > 70030054 > 1.4 > 1 38 12 27 46 43 21 40 44 18 32 34 15 37 13 22 41 36 10 6 42 20 19 35 47 24 33 29 17 45 14 39 31 16 3 11 8 30 26 23 4 5 9 25 28 2 7 > 46 1 -0.18 10 -0.57 11 -0.66 12 -0.48 16 0.3 17 0.3 18 0.06 2 -0.56 20 0.34 21 0.57 22 0.3 23 0.06 24 0.57 25 0.57 26 0.12 27 -0.14 28 0.28 3 -0.57 31 0.66 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 0.18 37 0.08 38 -0.15 39 0.08 4 -0.43 40 -0.15 41 0.66 42 -0.15 43 0.28 44 0.06 45 0.28 46 0.28 5 -0.57 6 -0.43 7 -0.57 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.36 9 -0.36 > 16 > 12 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 19 29 30 hydrophobe 6 11 13 14 15 16 17 rings 6 26 27 33 34 35 36 rings 6 32 37 38 39 40 42 rings 7 2 12 20 24 25 26 27 rings > 46 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 042C92E600000001 > 156.4562 > 60.922 > 10305334 12 17624663020474119552 11399939 17 17605821736874483578 11456790 92 18340211774458016043 13751561 76 18411983576786983443 13782708 43 18114461163919531623 14118638 360 13912322400715839079 14395042 70 18059572529267851848 15439362 3 16916227835221823556 22899556 10 17317339633100665268 3552219 110 18191012410524935978 376196 1 16698065023135008544 9831232 110 17313378973474881523 9896288 288 17476333468442453290 > 885.74 19.75 5.94 4.63 82.57 0.82 -1.28 -6.73 -9.49 -13.61 -5.11 -7.89 1.41 -0.38 > 1853.839 > 500.1 > 2 5 10 $$$$