20055548 -OEChem-04182406053D 62 65 0 1 0 0 0 0 0999 V2000 -5.9364 0.9830 -0.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0279 -0.3963 -0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9568 1.2531 1.1972 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5153 0.4401 -0.5269 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7860 -0.7159 0.1942 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3803 -0.9709 -0.3596 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5284 0.3224 -0.1897 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9152 0.3677 0.1628 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6941 1.7221 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 -1.8539 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 1.5652 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1698 -1.1595 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9057 0.1233 -0.7636 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6911 -2.1500 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6708 0.2111 -2.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0008 1.0406 1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5448 -1.1377 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7022 -2.3863 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7734 1.3808 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2576 1.0924 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7984 -1.1643 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 0.0172 0.2708 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3664 0.8403 2.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0647 0.3142 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3705 -0.2462 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5702 0.5075 0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6527 -0.4509 1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4441 -1.2213 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4288 0.5072 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6602 1.9817 0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1606 2.5716 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7476 -2.4139 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6380 -2.5656 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6985 2.4748 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2027 1.5256 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6251 -1.4643 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8423 -1.5145 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8247 -0.0267 -1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6210 -1.9600 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 -3.0647 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2785 -0.6700 -2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1639 1.0714 -2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7167 0.0792 -2.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8494 2.1219 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 0.6716 2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1786 -3.2075 0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6143 -2.7156 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 1.7752 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4802 2.1701 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6869 1.9131 -0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4578 0.7810 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8373 2.0111 -0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1948 -2.0874 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7342 0.4163 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5319 -0.1784 2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4556 1.4864 3.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1855 1.1109 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3696 -0.1810 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4361 -1.2982 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5335 1.5644 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6019 0.4558 1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4991 0.0801 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 50 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 24 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 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 19 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 23 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 M END > 20055548 > 0.8 > 1 4 3 5 6 2 > 13 1 -0.68 13 0.14 17 -0.28 18 0.14 2 -0.43 21 -0.29 22 0.42 24 0.66 25 0.06 3 -0.57 50 0.4 53 0.15 8 0.28 > 6 > 9 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 26 hydrophobe 1 3 acceptor 5 4 5 8 10 12 rings 6 13 17 19 20 21 22 rings 6 4 5 6 7 9 11 rings 6 6 7 13 14 17 18 rings > 26 > 7 > 0 > 0 > 0 > 0 > 1 > 1 > 013205FC00000001 > 69.7804 > 45.764 > 10 15 18113337496377109753 10411042 1 17904482158096053867 10675989 125 16456259957618882533 10906281 52 18337690684152170270 11315181 36 17989485234492460957 11646440 116 18411142433243825544 12091667 2 17022899055749184695 12236239 1 17632578227676163855 12507557 5 18113052736008984573 12616971 3 17676491687060383198 12741549 16 17385448726792279605 12838862 33 18263343872076190373 13140716 1 18263086685160286549 13533116 47 17988923320080150470 13540713 4 17899416381370901223 13540713 5 17899428767639923031 13668630 136 14418130700096869560 13782708 43 13551460463454441880 14251764 18 17968097555947095372 14341114 176 18261959552719435114 14849402 71 18266463281797958224 14933364 13 18342175575292239944 15021287 119 17240482541715376894 15163728 17 15481005402466486881 15183329 4 18411132524943852882 15196674 1 18334859471358517869 15461852 350 17489581294913731157 18222031 100 7853572379239339886 18681886 176 18336539516947411472 19489759 90 14996280306117719589 2026 5 12036543404799972928 21033648 29 17988629849116903298 21130935 74 18342176665813812170 21267235 1 18187932806365271198 21756936 100 17918277541636662091 21781055 127 18056789596893332092 22224240 67 18410573989536316747 23198884 109 16559029398047498782 23402539 116 18411131467690801783 23522609 53 18043841799035108796 23536379 177 16415479342184967830 23559900 14 18337382833465049876 23576562 1 12031200898604577641 2838139 119 17132111368525593544 3009799 131 11527943453093402034 3178227 256 18114191834608939960 335352 9 18334855043210312780 350125 39 18334576862953981564 3545911 37 18408884032191564910 392239 28 18410295826190563401 4093350 32 17274830099894222622 4098825 35 16271936952322536996 5104073 3 18262524830392163632 5385378 56 18340211787074366762 57527293 21 16590593139277278313 5758199 1 18343866610932213546 59682541 35 18114186366640662928 59755656 215 18411983534048462622 59755656 520 18202560683444594846 7226269 152 18273778246177184672 > 517.46 18.43 1.89 1.24 27.92 0.69 -0.17 -4.79 -6.56 -0.94 0.01 -1.87 -0.42 -0.08 > 1088.883 > 289.2 > 2 5 10 $$$$