70029938 -OEChem-03282411063D 74 77 0 1 0 0 0 0 0999 V2000 -1.8280 1.2276 -4.6164 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 0.2428 1.1311 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 0.5458 1.7014 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7323 -2.7903 2.2843 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 0.8093 -1.0552 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7952 -0.1907 -1.7536 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7977 2.4964 0.3129 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 5.2134 0.5393 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6273 -1.4405 0.6657 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 -2.3254 0.1749 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9429 -1.0114 0.2096 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6559 -2.3000 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3873 -2.8433 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 -3.2203 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8930 -3.2404 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4084 -1.1014 0.9970 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4619 -3.5066 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5635 -1.2972 1.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8103 -0.6362 1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7015 -2.1352 1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2897 0.5545 0.5716 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6981 -1.4400 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4801 -0.0454 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7297 -0.1113 -0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7210 -4.5363 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8651 -2.6473 2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5671 -2.2258 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5216 2.0541 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 -1.9607 -2.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5038 0.7582 -1.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0683 -1.1395 -3.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4639 2.9532 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7935 0.2154 -3.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8104 2.5256 0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 4.3240 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0414 3.8965 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9836 4.7958 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4225 2.9358 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 6.5966 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4492 -0.4634 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4002 -2.1681 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1568 -2.7287 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 -2.9842 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4537 -3.4259 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2270 -3.0008 -1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7784 -4.2801 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 -1.2441 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 -4.0231 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9996 -4.2442 0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7503 -2.3522 2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -0.8268 2.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0384 0.1024 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7434 -4.3570 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2692 -5.2871 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7831 -4.9674 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3546 -3.3194 2.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8836 -2.4983 2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3693 -1.6730 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5401 -2.5561 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6286 -2.1241 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1522 -1.2184 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 -3.0168 -2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 1.8271 -1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2998 -1.5777 -4.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 1.8371 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5994 1.4084 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0455 4.2627 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2381 5.8452 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7002 3.2612 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 3.7449 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 2.0963 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9363 7.1582 0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3670 6.8313 1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 6.9273 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 24 1 0 0 0 0 5 66 1 0 0 0 0 6 24 2 0 0 0 0 7 32 1 0 0 0 0 7 38 1 0 0 0 0 8 35 1 0 0 0 0 8 39 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 21 23 1 0 0 0 0 21 28 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 32 2 0 0 0 0 28 34 1 0 0 0 0 29 31 2 0 0 0 0 29 62 1 0 0 0 0 30 33 2 0 0 0 0 30 63 1 0 0 0 0 31 33 1 0 0 0 0 31 64 1 0 0 0 0 32 35 1 0 0 0 0 34 36 2 0 0 0 0 34 65 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 M END > 70029938 > 1.2 > 2 43 13 34 39 53 58 24 48 41 67 16 14 19 64 65 25 33 23 20 50 30 27 37 62 38 6 26 40 46 21 12 35 18 31 32 54 42 59 60 8 51 9 61 22 52 55 17 36 66 47 11 28 29 57 7 45 10 44 56 5 63 15 3 49 4 1 > 40 1 -0.18 10 -0.48 11 0.36 13 0.3 16 0.34 17 0.3 18 0.06 19 0.57 2 -0.56 20 0.57 21 0.57 22 0.12 23 -0.14 24 0.66 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 0.18 34 -0.15 35 0.08 36 -0.15 37 -0.15 38 0.28 39 0.28 4 -0.57 5 -0.65 6 -0.57 62 0.15 63 0.15 64 0.15 65 0.15 66 0.5 67 0.15 68 0.15 7 -0.36 8 -0.36 9 -0.66 > 10.8 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 5 6 24 anion 4 15 25 26 27 hydrophobe 5 9 11 12 13 14 rings 6 22 23 29 30 31 33 rings 6 28 32 34 35 36 37 rings 7 2 10 16 20 21 22 23 rings > 39 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 042C927200000002 > 148.7911 > 66.066 > 10764073 3 17342971173200159179 107951 10 17766843831793001327 11049842 53 16527240601718021013 11445158 3 16888359244147535883 11763715 3 18048914971270295518 12156800 1 17978831997379321911 12160290 23 17842814673649986099 12422481 6 17274564077972244895 12522641 24 17618524498396244787 12608794 3 17034709748242927330 12788726 201 18264512683101578870 13642711 20 17547294865886908044 14040221 310 18201435841107301590 14790565 3 17618507580018054760 14932702 115 17534307207333625911 15444296 8 18272938258211968543 15775530 1 17613119242997823031 15815584 197 17689667182188292482 17980427 26 17478334596626365719 19319366 153 17404574481346195240 21133665 82 17049364039624055854 21756936 100 18050843313165961938 3298306 158 17192626018896475024 3388396 114 18341042039076626508 3552219 110 17824005461209159778 469060 322 15286229244724115602 59444896 2 17536076330311662189 6700243 42 17842033011420407286 > 753.42 8.91 7.75 2.97 14.64 10.05 -4.12 -8.33 -0.41 -7.86 3.97 -2.43 -0.36 0.03 > 1602.152 > 421.2 > 2 5 10 $$$$