21589810 -OEChem-09272321103D 79 83 0 1 0 0 0 0 0999 V2000 1.0465 3.0311 0.7604 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7496 0.5544 0.6317 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 -3.2798 0.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0616 2.0746 -1.0272 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9795 -4.5030 -1.5646 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2457 3.5770 0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -0.6251 0.6411 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8817 0.7515 0.1565 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4530 0.9309 0.2530 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2233 -0.6715 0.1698 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1317 0.5600 0.6182 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1321 -0.2796 -0.4755 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0887 -1.7545 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0623 1.9320 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 1.8782 0.2362 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6114 -1.6352 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7044 -0.2058 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4672 0.4511 -0.2145 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8545 2.2435 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9388 -2.0300 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4231 -0.8629 2.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9094 1.0812 1.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1965 1.2623 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1683 2.1830 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4535 0.5468 2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 -2.1108 -0.3044 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0943 -0.8896 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6574 1.3697 0.1476 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4401 -0.9024 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1463 -0.9313 -1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3267 -0.7375 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7341 -4.4125 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8575 3.1627 -0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5279 -5.5565 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2008 3.7979 -2.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 0.7695 -0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1645 -0.5898 -0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7697 -0.2144 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8249 -1.7657 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8045 -2.7356 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 2.8876 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0993 1.9816 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3993 1.9840 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0483 -2.4468 -0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9280 -1.8151 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2188 0.5799 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 2.5249 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9060 3.0796 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -2.8613 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0801 -2.2241 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6459 -1.5307 2.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 -1.3467 2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3795 0.0583 2.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9275 1.4688 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2832 1.7920 2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 0.1380 2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4488 1.6472 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1316 1.3208 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9627 1.8481 -2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5799 3.1952 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 1.3307 2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8892 -0.4012 2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 0.7308 2.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1264 -2.1354 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 2.0921 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2540 -1.9815 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1466 -0.5010 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5250 -0.7689 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8493 -1.9851 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2359 -0.9026 -1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7076 -0.4645 -2.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 3.8160 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 -1.4923 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2371 -5.7405 0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3226 -6.4576 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5956 -5.3332 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7480 3.0868 -2.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8373 4.6702 -1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2878 4.1281 -2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 72 1 0 0 0 0 2 28 1 0 0 0 0 2 31 1 0 0 0 0 3 26 1 0 0 0 0 3 32 1 0 0 0 0 4 28 1 0 0 0 0 4 33 1 0 0 0 0 5 32 2 0 0 0 0 6 33 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 11 25 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 23 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 46 1 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 26 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 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 26 64 1 0 0 0 0 27 31 2 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 73 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 M END > 21589810 > 1 > 1 3 2 > 18 1 -0.68 15 0.28 18 0.14 2 -0.36 26 0.42 27 -0.28 28 0.56 3 -0.43 31 -0.07 32 0.66 33 0.66 34 0.06 35 0.06 4 -0.43 5 -0.57 6 -0.57 72 0.4 73 0.15 > 6.4 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 5 acceptor 1 6 acceptor 3 17 29 30 hydrophobe 5 2 18 27 28 31 rings 6 10 11 18 20 26 27 rings 6 7 8 10 11 14 15 rings 6 7 8 9 12 13 16 rings 6 9 12 17 19 23 24 rings > 35 > 10 > 0 > 0 > 0 > 0 > 1 > 1 > 01496F3200000001 > 144.848 > 55.952 > 10258939 38 17534919780927625227 10411042 1 17906452126376565050 10556698 54 16957844071555768069 10622 236 17844217711276876095 10673678 19 18263087759129457964 10675989 125 18336547131602829800 10721379 63 18340218384175398846 10906281 52 18262247727866272337 11135609 187 18339078306281305905 11135926 11 18412258462951331381 11719270 70 18412255156433194352 11963148 33 18341036519759379439 12107183 9 17552646850899798609 12788726 201 17561092375885909721 13150687 139 18338808935339677956 13165054 235 17605544664054161765 13540713 5 17987248733051643385 13911987 19 18267597981622830716 14068700 675 17840302225452212570 14790565 3 18267307715095906984 15082195 135 18410018697989567414 15131766 46 18271825539787163009 15840311 113 18190184486959654845 16989378 47 17487633926719620102 17492 89 18196933275485893731 18608769 82 18117561941212384611 18681886 176 18411695500999374568 19319366 153 18271800263698351470 21033648 144 17895749728813892476 21033648 29 14490731486616086703 21033650 10 16880766133004767589 21279426 13 18120930612821680031 22149856 69 18342466941525951529 23559900 14 18340483340423110706 23569914 152 17403420038178837791 244849 19 17896059688256751843 24771750 20 17464268497376345429 3004659 81 18334852797359440336 376196 1 18114463465641752256 4058900 60 18262809570134790890 4280585 95 17833826071546419322 44802255 64 17902819662507520476 460360 51 18197794206280552513 46194498 28 18260545602156289743 5265222 85 18049169061556989860 59755656 215 18410856513018161358 6058803 2 18129672872175492337 6695519 79 18126582342426473954 70251023 43 18122628258126873419 9709674 26 18264777566508887986 9981440 41 18263928915884493762 > 685.07 14.01 5.37 1.49 11.36 4.96 0.11 -5.51 -5.16 -11.21 -2.32 0.33 -0.41 -0.63 > 1453.125 > 377.9 > 2 5 10 $$$$