68738777 -OEChem-04252423003D 69 71 0 0 0 0 0 0 0999 V2000 5.6172 -0.2169 1.5016 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3359 -0.8803 -0.1035 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9425 3.3289 0.8743 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 0.1043 0.3426 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 0.8727 0.2498 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4009 0.4476 -0.3646 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2572 1.9788 -0.9845 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8533 0.3327 1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8945 0.1824 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 1.3265 1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3926 -0.0447 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9956 -0.1599 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 1.2770 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7228 -0.3894 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8001 2.5188 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1648 -0.7013 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1257 2.9363 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0892 2.1107 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6791 0.8873 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5722 -2.0237 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1021 0.3304 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4818 2.5184 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6497 2.3042 -1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5871 1.3696 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9168 -2.3143 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4466 0.0397 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8542 -1.2828 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4130 -0.0904 -0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2346 -3.0445 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2232 -2.2581 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1577 -4.5403 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2921 -1.5932 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1393 -5.3263 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5082 0.6873 2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 -0.6415 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 -0.5441 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0815 1.1829 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 2.3089 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 1.4188 2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 -1.0768 -0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9073 0.1021 -1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6288 0.4992 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2678 -1.2302 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 3.1866 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 3.9103 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3676 0.1700 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8517 -2.8365 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7968 1.3648 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8373 2.2458 -2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8259 3.3380 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4254 1.4644 0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6266 1.6733 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2216 -3.3484 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1671 0.8522 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8321 1.3610 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3945 -0.4307 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6036 -0.2096 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0574 -2.8570 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2443 -2.6680 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2074 -2.6060 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4191 -2.3976 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1426 -4.9064 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3728 -4.7239 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9435 -0.8645 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5568 -2.5795 -0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5013 -1.5790 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1687 -5.0060 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0685 -6.3946 0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9285 -5.1908 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 28 1 0 0 0 0 2 30 1 0 0 0 0 3 22 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 13 2 0 0 0 0 6 19 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 55 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 2 0 0 0 0 15 44 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 21 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 32 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 M END > 68738777 > 1.4 > 1 58 71 35 22 87 69 85 50 89 24 59 25 53 31 36 63 11 73 3 72 75 37 26 82 44 80 28 61 38 32 60 4 86 74 84 91 56 83 15 7 66 92 27 55 41 88 34 90 20 40 51 45 70 48 2 79 21 6 81 8 77 52 49 65 17 78 23 47 94 19 33 62 29 13 9 67 42 76 93 46 18 16 39 68 57 10 14 54 43 5 30 12 64 > 37 1 -0.57 10 0.37 11 0.37 12 0.57 13 0.41 14 0.2 15 -0.15 16 -0.14 17 -0.15 18 0.09 19 0.16 2 -0.56 20 -0.15 21 -0.15 22 0.54 23 0.3 25 -0.15 26 -0.15 27 -0.14 28 0.28 3 -0.57 30 0.28 32 0.14 4 -0.66 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.84 53 0.15 54 0.15 55 0.37 6 -0.62 7 -0.73 8 0.3 9 0.3 > 14.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 33 hydrophobe 1 7 donor 3 5 6 13 cation 6 16 20 21 25 26 27 rings 6 4 5 8 9 10 11 rings 6 6 13 15 17 18 19 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0418DED900000001 > 82.9286 > 45.671 > 10076449 9 17131827638728293720 10533779 1 10807394992569998259 11828042 75 18115034112563002827 11828532 37 18272371984196835764 12013929 94 18412546522266160110 12089408 11 18339362943118473352 12539745 222 17988932171843705035 13553643 46 10665233635775680518 14202775 3 18200316516558434870 14251764 46 18339923714837887892 15152005 1 18048877692342452303 15461852 350 18260830371499971469 1754911 235 17458626674979202660 20105231 36 18060414720799301543 20982279 24 17417544518434970966 21057603 285 16414932937137272643 21267235 1 17917987252607065977 21362267 20 18410855430491990483 21585481 151 18341897416368119603 21781055 127 12823018672835572944 21792965 68 8286206046026873531 21927370 108 17275106115740907073 232437 2 18200873977479483916 23729398 52 18059288894034822912 2835820 83 18338518668771237723 3525247 94 18261388924119077010 395649 100 18409167680537992765 44280117 145 18334577911095190557 44426699 153 17987798652201279441 45377200 153 18272364295635897507 54039377 194 18412543232758756453 54583773 228 18410296951794014956 57828716 57 17679314225039353467 636775 8 18410856564594146493 67123 10 18342737378500287156 > 641.59 42.54 4.68 1.1 12.8 5.37 -0.17 51.8 3.88 -20.67 -1.17 -0.04 -0.22 2.69 > 1325.528 > 365.3 > 2 5 10 $$$$