16063766 -OEChem-04252402183D 77 81 0 1 0 0 0 0 0999 V2000 0.6334 6.4509 -0.1051 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.2402 1.2939 -0.8057 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1650 -0.3432 -2.2263 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.1099 -0.6310 -0.2890 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 -3.9771 0.7466 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6877 -4.5166 0.8418 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7323 -4.2144 -1.0881 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5663 0.4607 2.3215 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3551 -2.1806 -0.2566 N 0 0 2 0 0 0 0 0 0 0 0 0 4.7053 -1.2020 -0.3265 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 -1.7392 -0.1632 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6097 0.3939 -0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0616 -0.8163 0.1865 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1609 -0.5972 1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7889 -2.1937 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6359 -0.7301 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3557 -1.3565 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5164 -2.5365 -1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0401 -2.4851 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3668 -0.7998 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 0.5721 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7531 0.9863 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 0.0393 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0982 -1.2987 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7268 1.0122 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 2.4066 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 0.5982 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6810 -0.0142 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0927 1.0521 2.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 2.4685 0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 3.0917 -1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4204 0.5637 -1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 3.0868 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3072 -1.3361 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8685 0.4325 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1745 -2.2689 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7359 -0.5003 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9577 4.4581 -1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2885 2.3959 -2.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 4.4531 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3888 -1.8510 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 5.1388 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0334 -0.0533 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8037 -3.7132 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1900 -0.1034 -0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3857 0.4642 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8943 -1.0211 2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1975 -3.2089 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0330 -1.7202 -1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5087 -1.3501 1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4358 0.3060 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1219 -0.6652 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8112 -1.9896 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7515 -3.5505 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6832 -1.8558 -2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4207 -2.6329 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8209 -3.3050 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8771 1.3049 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -2.0853 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 0.0772 3.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1423 1.3306 3.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4756 1.7801 3.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7664 2.9543 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0142 3.0764 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9801 2.5388 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5976 1.6261 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8417 0.1777 -2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 0.0101 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5781 2.5695 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 -1.6722 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1559 1.4773 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7785 5.0052 -2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6367 3.0853 -3.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9847 1.5535 -2.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 2.0472 -2.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0822 4.9834 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0648 -2.5783 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 2 43 1 0 0 0 0 3 43 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 6 44 1 0 0 0 0 7 44 1 0 0 0 0 8 27 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 20 2 0 0 0 0 11 24 1 0 0 0 0 12 23 1 0 0 0 0 12 27 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 24 59 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 2 0 0 0 0 26 33 1 0 0 0 0 28 34 2 0 0 0 0 28 35 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 38 1 0 0 0 0 31 39 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 40 2 0 0 0 0 33 69 1 0 0 0 0 34 36 1 0 0 0 0 34 70 1 0 0 0 0 35 37 2 0 0 0 0 35 71 1 0 0 0 0 36 41 2 0 0 0 0 36 44 1 0 0 0 0 37 41 1 0 0 0 0 37 43 1 0 0 0 0 38 42 2 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 42 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 M END > 16063766 > 1.2 > 1 45 32 18 9 3 30 42 33 4 35 40 8 10 16 37 24 15 26 36 43 29 44 7 19 28 25 13 39 38 20 31 17 34 5 22 21 41 27 6 14 11 23 2 12 > 46 1 -0.19 10 -0.84 11 -0.62 12 -0.48 13 0.27 15 0.27 16 0.37 18 0.27 19 0.37 2 -0.34 20 0.41 21 -0.15 23 0.12 24 0.16 25 0.2 27 0.57 28 -0.14 3 -0.34 31 -0.14 32 0.3 33 -0.15 34 -0.15 35 -0.15 36 -0.14 37 -0.14 38 -0.15 39 0.14 4 -0.34 40 -0.15 41 -0.15 42 0.19 43 1.16 44 1.16 5 -0.34 58 0.15 59 0.15 6 -0.34 69 0.15 7 -0.34 70 0.15 71 0.15 72 0.15 76 0.15 77 0.15 8 -0.57 9 -0.81 > 9.4 > 9 1 8 acceptor 1 9 cation 3 10 11 20 cation 3 25 29 30 hydrophobe 5 9 13 14 15 17 rings 6 11 20 21 22 23 24 rings 6 26 31 33 38 40 42 rings 6 28 34 35 36 37 41 rings 6 9 10 13 16 18 19 rings > 44 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 00F51D1600000001 > 164.2162 > 45.758 > 10165383 225 13551191074900693667 10319688 45 18410577245664605602 10369192 42 10447925066375542448 10391435 84 18342170094608794962 10930396 42 18262499465491590072 11062273 19 18265619956310694204 11135609 201 9223226325979025310 11146851 88 18343299275743914639 11411753 29 17386584573711068921 11621639 179 17460577149231339421 12013929 27 18196638813298403039 12758862 56 18334009514558456146 13811026 1 18410291428201970506 14068700 675 18202562869604047449 14117953 113 18409164386034313679 14394314 77 18338240345144377747 15911013 46 18413388726767006114 15968369 26 17765975570295478561 15975801 100 16517642539745158933 16087824 20 18337670790048434013 16114785 44 17981324482802705468 17686467 74 18342736330870690976 18608769 82 18340487765172790394 18681886 176 18412819196712547875 19303781 99 18267015244665990654 19319366 153 17263002957539008751 23559900 14 18340483482499611233 24771293 8 18343591733495008376 249057 3 18407758140885271383 25019877 29 16917068841673642196 2747138 104 18341612595659169602 283562 15 18117280251360448584 32027 91 18339643451052107801 3504750 166 18191587437820820178 4149490 64 18267588082266383419 4280585 95 18410575084663228562 4394409 98 18335703798169514751 4408954 87 17052486703585505881 508180 173 18040716982767147177 5219985 9 18334576815793737132 6004065 56 18410014351382313392 6695519 79 17046284835270474929 > 828.79 21.34 6.17 1.71 23.67 6.47 0.1 -23.11 -1.94 -1.01 -0.81 -0.93 0.87 0.03 > 1807.196 > 455.6 > 2 5 10 $$$$