91706 -OEChem-04262421223D 71 73 0 1 0 0 0 0 0999 V2000 -1.9706 -1.5242 -1.1553 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0048 -3.0772 1.4249 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4307 1.6375 -0.3554 N 0 0 1 0 0 0 0 0 0 0 0 0 1.1741 -0.2627 2.0771 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6540 -0.8645 0.3137 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2426 1.4047 0.5572 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5185 0.7142 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7613 1.4655 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9624 0.6812 -1.3583 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8767 0.6714 1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 1.5846 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0516 -0.1919 1.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4736 -0.4656 2.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1922 -1.5238 1.5220 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3011 0.8177 -2.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8196 -0.0169 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2223 2.3496 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 2.4057 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 -0.7149 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 -0.7814 2.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0795 2.4314 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6089 1.7573 2.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6066 -0.3980 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0686 2.9461 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3805 -2.1239 2.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8974 -0.1822 -3.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4448 2.2440 -3.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2643 -1.7138 -1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2495 1.0133 2.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7187 -2.9420 -1.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4291 -4.2246 -1.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2981 -3.1169 -1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0415 0.8571 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 0.4793 2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4574 -0.8068 3.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 -2.3250 1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2295 0.5900 -2.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9015 -0.0317 0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 -0.8084 0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 3.0244 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0987 -0.5131 2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 3.1518 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0753 -1.5088 3.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 3.4651 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1559 2.2960 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9027 2.3489 -1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4286 -0.2154 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2949 2.7507 2.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 0.3414 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5432 -0.4134 -1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9557 3.3493 0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1455 2.8659 -0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6631 3.6858 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0532 -2.6282 3.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1177 -1.3570 2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 -0.0415 -4.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7100 -1.2225 -3.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9809 -0.0473 -3.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4877 2.5781 -3.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 2.2744 -4.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8271 2.9921 -2.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3023 -1.6415 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 1.4091 3.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6049 0.0116 2.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7552 -3.4482 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9031 -4.7573 -2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4544 -4.0421 -2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4775 -4.8723 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2613 -3.8554 -0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6783 -3.4853 -1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8295 -2.2112 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 25 1 0 0 0 0 2 65 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 5 47 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 9 33 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 20 2 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 25 1 0 0 0 0 14 36 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 37 1 0 0 0 0 16 23 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 29 2 0 0 0 0 22 48 1 0 0 0 0 23 28 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 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 30 2 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 M END > 91706 > 1 > 6 40 22 14 16 50 7 49 30 27 36 24 1 15 39 51 52 43 37 5 8 48 13 41 29 28 19 23 45 42 11 38 25 26 18 34 33 9 10 20 17 31 21 46 12 3 32 47 4 44 35 2 > 36 1 -0.57 10 -0.15 11 0.1 12 -0.18 13 0.18 14 0.3 17 -0.15 18 -0.15 19 0.57 2 -0.68 20 -0.3 22 -0.29 23 0.14 24 0.37 25 0.28 28 -0.29 29 -0.3 3 -0.84 30 -0.28 31 0.14 32 0.14 4 0.03 40 0.15 41 0.27 42 0.15 43 0.15 47 0.37 48 0.15 5 -0.73 6 0.28 62 0.15 63 0.15 64 0.15 65 0.4 8 -0.14 9 0.43 > 8 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 29 hydrophobe 1 3 cation 1 4 cation 1 4 donor 1 5 donor 3 15 26 27 hydrophobe 3 30 31 32 hydrophobe 5 4 7 10 12 20 rings 5 6 16 22 23 28 hydrophobe 6 7 8 10 11 17 18 rings > 32 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 0001663A00000006 > 108.8782 > 71.197 > 10032420 55 17970370143018456578 10764073 3 17768845012265464905 10928967 22 17487066561661319654 11578080 2 17130683038243830992 12156800 1 16877939434491412087 12160290 23 17385731257497261137 12293681 25 18337665322370131310 12788726 201 16226053335541731915 13135754 10 18336283275135900801 13583140 156 17346888844445296600 14659021 117 17257093663284359766 1813 80 17169282631482924395 19315092 285 16053738938319820244 20511986 3 16487252200827996019 20681651 13 16773218682659786829 20775530 9 17773323327468466974 21285901 2 17969512686739946291 21641784 216 16443352009246730463 22182313 1 18410289203245173090 22907989 373 15864367860118684505 23559900 14 18339641127891798460 4394409 98 16813192256880263498 469060 322 17982720067826302191 > 631.86 9.33 3.94 3.59 3.06 3.03 0.65 5.07 0.03 3.36 1.31 -2.87 0.38 5.03 > 1322.239 > 359 > 2 5 10 $$$$