66989177 -OEChem-05142404373D 81 84 0 1 0 0 0 0 0999 V2000 4.8947 -1.3708 -0.6488 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7876 -3.0570 1.7318 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3303 -0.0759 1.1666 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0920 1.4380 -0.3295 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8806 0.0989 -2.4446 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2684 5.3002 0.8347 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1519 0.3934 -0.8503 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2041 -2.2184 0.8111 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2127 -2.4161 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0555 -1.4461 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 -1.7035 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9796 -3.5555 1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1078 -0.1542 -0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0093 -0.5603 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3947 -4.0476 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4377 -1.8736 2.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 -2.9156 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1912 -1.0864 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0121 -3.5588 2.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3745 -0.1919 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2586 0.5328 -1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5694 1.6730 -1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8776 -4.2496 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3235 -3.7038 -1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 -5.3506 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7808 1.0436 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 2.0192 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 1.8008 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8582 -0.3890 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 2.7383 -1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 2.0393 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8700 0.3933 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9407 3.9141 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1342 3.2152 1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 4.1526 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2929 0.8537 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1838 0.6515 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7247 1.4845 1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5064 1.0798 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0474 1.9128 1.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0745 5.4793 2.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9381 1.7104 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7461 -2.4073 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7881 -3.4246 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4941 -3.8221 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2663 -4.3667 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7665 -2.6880 2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1223 -1.6986 2.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8488 -0.9560 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5425 -3.4448 3.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5491 -4.5133 2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7513 -2.7629 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 -0.9690 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1512 2.3592 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 -4.5061 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4566 -3.3365 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3298 -5.0545 -0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8868 -2.7948 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2892 -3.5537 -2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 -4.5139 -2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 -5.6251 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 -5.2562 -0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 -6.1836 -0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2214 3.0011 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5128 0.6318 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 -0.5692 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0412 -0.5075 -2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5717 2.5732 -2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 1.3350 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5292 0.1219 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8815 -0.4961 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 4.6413 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9758 3.3382 2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8597 0.1640 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0400 1.6507 2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2000 0.9231 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3835 2.4045 2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 6.4426 2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 4.7120 2.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0109 5.5383 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9679 2.0442 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 29 1 0 0 0 0 2 17 2 0 0 0 0 3 18 2 0 0 0 0 4 26 1 0 0 0 0 4 32 1 0 0 0 0 5 21 2 0 0 0 0 6 35 1 0 0 0 0 6 41 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 19 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 21 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 26 2 0 0 0 0 20 53 1 0 0 0 0 21 28 1 0 0 0 0 22 27 2 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 27 64 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 33 1 0 0 0 0 30 68 1 0 0 0 0 31 34 2 0 0 0 0 31 69 1 0 0 0 0 32 36 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 35 1 0 0 0 0 34 73 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 74 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 39 76 1 0 0 0 0 40 42 1 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 66989177 > 1.2 > 1 28 11 7 9 17 25 2 12 26 8 16 4 24 20 6 30 13 27 29 18 19 3 22 5 23 14 21 15 10 > 48 1 -0.43 10 -0.18 11 -0.09 13 -0.24 14 -0.2 15 0.06 17 0.6 18 0.66 2 -0.57 20 -0.11 21 0.57 22 -0.18 26 0.08 27 -0.15 28 0.09 29 0.28 3 -0.57 30 -0.15 31 -0.15 32 0.42 33 -0.15 34 -0.15 35 0.08 36 -0.14 37 -0.15 38 -0.15 39 -0.15 4 -0.36 40 -0.15 41 0.28 42 -0.15 5 -0.57 53 0.15 54 0.15 6 -0.36 64 0.15 68 0.15 69 0.15 7 0.33 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 0.06 81 0.15 9 0.18 > 13 > 13 1 16 hydrophobe 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 4 15 23 24 25 hydrophobe 5 7 10 11 13 14 rings 6 28 30 31 33 34 35 rings 6 36 37 38 39 40 42 rings 6 7 14 20 22 26 27 rings > 42 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03FE2C7900000001 > 143.6838 > 66.074 > 11456790 92 18189621553225662913 11578080 2 18197783404000213192 11719270 70 18263926545400552223 12522641 24 18412826867756571553 12608794 3 18263904614722747055 12925494 130 18268146637724676592 13140716 1 18263919007553060508 13383668 362 18187641440084406762 13692114 37 18411699903088197215 14190465 44 18269547407322516217 14565420 104 18340202015580936105 14705955 166 17335049552514741488 14725015 67 17823414895064067443 14790565 3 18411139134951249455 14849402 71 18410297977742624105 14910700 183 18334854957828691435 14955137 171 18120088386213735486 15324884 4 17387946747377559404 15927050 60 18265897036933766166 16112460 7 18339644447563901779 20642791 13 17906733953186328709 21583282 1 17822872955658129454 22311459 1 18265614291216987063 24180151 40 17832679624547538554 3178227 256 18263084323392809371 9896288 288 17042301867817163722 9962374 69 18335691720626525843 > 824.14 17.44 7.31 1.81 45.47 0.1 -0.32 14.33 -5.19 -9.43 -2.37 -1.47 0.32 -1.54 > 1774.766 > 455.4 > 2 5 10 $$$$