60187311 -OEChem-04262405133D 69 72 0 1 0 0 0 0 0999 V2000 -4.6705 1.8148 -1.4301 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 4.1596 0.0528 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9676 -1.0313 -1.6609 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2385 -5.4352 0.9327 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1647 2.3638 -0.4687 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 0.1292 -0.7567 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2857 -0.6400 0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1444 -0.2593 0.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2188 0.2454 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1163 1.6803 -1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0949 -0.4574 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0834 0.3359 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 -0.5085 -1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 1.7114 -0.4399 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2863 0.2402 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5039 0.8556 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 0.0689 -2.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3903 -1.8243 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7690 -1.9052 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3005 2.0463 -1.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 3.5922 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 -3.0060 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4612 -0.4305 -0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4192 -3.1003 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9770 4.2344 0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2658 -4.2082 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 -4.2536 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 5.5549 1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4815 -0.7707 0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 6.2824 2.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2614 0.1323 1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4281 -2.2013 1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6517 -5.4159 1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 2.3073 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5015 1.6155 -2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 -0.6631 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5914 0.9634 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4749 -0.5036 -2.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -1.5613 -1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0533 2.0523 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0391 0.8008 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 1.9135 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3744 1.0859 -2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9496 -0.5383 -2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2581 -0.3949 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 1.4415 -2.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1874 3.1034 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4478 -3.0015 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4905 -3.0669 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 3.5628 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8422 4.4015 0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6696 -5.1113 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1629 2.0387 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7043 0.1597 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 5.3872 2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1519 6.2172 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9998 -0.7762 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4524 6.5101 1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2204 7.2250 2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9625 5.6740 3.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2866 -0.2291 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3094 1.1547 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7873 0.1786 2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4362 -2.6052 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8974 -2.8548 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 -2.2549 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9585 -6.4384 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1791 -5.1357 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9350 -4.7874 1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 53 1 0 0 0 0 2 21 2 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 23 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 45 1 0 0 0 0 8 23 1 0 0 0 0 8 29 1 0 0 0 0 8 54 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 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 > 60187311 > 1 > 1 29 14 8 25 33 12 4 27 22 15 18 24 3 30 31 23 21 16 28 26 6 13 5 32 2 9 19 20 10 17 7 11 34 > 32 1 -0.68 10 0.3 11 -0.18 14 0.48 15 -0.33 16 0.3 17 0.3 19 -0.15 2 -0.57 20 0.28 21 0.57 22 -0.15 23 0.69 24 -0.15 25 0.06 26 -0.15 27 0.08 29 0.3 3 -0.57 33 0.28 4 -0.36 45 0.27 48 0.15 49 0.15 5 -0.66 52 0.15 53 0.4 54 0.37 6 -0.66 7 0.03 8 -0.73 9 0.18 > 9.6 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 3 29 31 32 hydrophobe 5 7 11 15 18 19 rings 6 18 19 22 24 26 27 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 039662AF00000001 > 77.2576 > 71.222 > 10074138 170 18339927008824349888 1100329 8 18410018758140656549 11049842 53 17904509319616044350 11135609 149 17545862181378907935 11136131 41 17614572437019790865 11297750 10 18047744086614154855 12202916 173 18272354365924243503 12293681 160 18195221375052903141 12342043 65 17558302928088012750 12788726 201 18262254321152728982 13140716 1 18340495568105377061 13955234 65 16970565313182209313 140371 6 18341622490019511148 14565420 104 17479466633488626032 14844126 61 18333447655447599970 14866123 147 18334858342452811403 15042514 8 18335421300246951111 15361156 5 18202282499003345708 15775530 1 17977936106141412493 15878777 1 11333672525302402284 15927050 60 17693108361899838445 15950262 2 15049229367444026417 15968369 26 16311606601455813667 16096371 109 17186444538655562880 16114785 44 18127981814818375257 17980427 26 17260458180895461156 20642791 105 18186517726706132223 20642791 13 18057883537474161589 21639891 77 18337670923060194019 22956985 138 17686333579018213388 23559900 14 18192701469761949910 283562 15 18196926674553839077 3383291 50 18409166576383082283 376196 1 17484800412118869452 4144715 1 18341612569815649320 4409770 3 18260258647365961127 463206 1 17826798337157130634 6679774 75 17177183425429774418 6697151 62 18053372486400129879 70251023 43 17827361299804880523 7970288 3 17972035009807973154 79837 15 18265902345734993874 9981440 41 18046630005956508073 > 635.72 11.51 8.69 1.68 28.07 3.64 -0.16 -7.51 4.08 -16.92 7 0.4 1.22 0.45 > 1344.544 > 354.6 > 2 5 10 $$$$