53383465 -OEChem-04252411583D 69 72 0 1 0 0 0 0 0999 V2000 -6.5986 -2.0120 1.5135 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1958 -3.6654 1.3516 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0308 -2.7612 -0.4410 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6656 1.4261 0.9166 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9452 -4.2541 0.1393 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 2.3337 -1.9522 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9112 -3.1326 0.1927 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 1.5277 0.4299 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4809 0.2531 -2.3294 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 2.3767 1.2624 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7032 -0.5110 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3819 -1.4631 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0983 -0.7916 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5699 -2.9204 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2511 -2.2615 -0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 0.9091 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1686 0.8563 -0.1018 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1684 2.8745 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0919 1.2328 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8225 -4.0954 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0942 1.2434 -1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1316 3.2684 1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 0.3870 -3.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2413 0.2750 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2045 3.8195 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3799 -4.9818 1.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3673 4.5808 1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3435 -0.8902 -4.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 1.5889 -4.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 0.6018 -4.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9557 5.1246 1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6708 5.5056 1.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0711 -1.0004 1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4830 0.6580 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1424 -1.8930 1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5544 -0.2346 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3841 -1.5101 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5294 -2.4650 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0208 -0.6863 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3631 -1.3161 1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0471 -1.2464 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 -0.5509 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2903 -0.1589 -1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8475 -3.1899 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3765 -3.5678 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2728 -2.4495 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5758 -2.5159 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 -0.2251 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7858 -0.6069 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2155 3.6031 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 -5.7042 1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 -4.3830 2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4815 -5.5380 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3687 4.8863 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5182 -0.8257 -5.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 -1.0744 -3.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 -1.7671 -4.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8626 1.6540 -5.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5378 1.5035 -3.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 2.5444 -3.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 0.6062 -5.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -0.1990 -4.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 1.5506 -4.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7669 5.8461 1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 6.5196 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 -1.3101 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6270 1.6474 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9893 -2.8809 1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5177 0.0723 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 16 2 0 0 0 0 5 20 2 0 0 0 0 6 21 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 21 1 0 0 0 0 9 23 1 0 0 0 0 9 49 1 0 0 0 0 10 19 2 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 25 2 0 0 0 0 19 24 1 0 0 0 0 20 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 24 33 2 0 0 0 0 24 34 1 0 0 0 0 25 31 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 32 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 32 2 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 33 35 1 0 0 0 0 33 66 1 0 0 0 0 34 36 2 0 0 0 0 34 67 1 0 0 0 0 35 37 2 0 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 36 69 1 0 0 0 0 37 38 1 0 0 0 0 M END > 53383465 > 1 > 1 17 23 76 26 55 36 48 29 64 42 57 14 37 75 66 18 65 4 61 49 21 63 7 54 44 6 39 25 40 69 72 78 12 5 73 22 32 52 74 9 41 53 68 10 20 45 51 31 24 38 67 16 62 46 27 30 34 8 35 28 58 71 2 56 47 77 33 19 60 11 50 15 59 3 70 13 43 > 42 1 -0.34 10 -0.63 11 0.06 14 0.3 15 0.3 16 0.57 17 0.42 18 0.12 19 0.3 2 -0.34 20 0.57 21 0.57 22 0.18 23 0.3 24 0.09 25 -0.15 26 0.06 27 -0.15 3 -0.34 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.14 38 1.16 4 -0.57 49 0.37 5 -0.57 50 0.15 54 0.15 6 -0.57 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.66 8 -0.48 9 -0.73 > 9.6 > 10 1 10 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 4 23 28 29 30 hydrophobe 6 18 22 25 27 31 32 rings 6 24 33 34 35 36 37 rings 6 7 11 12 13 14 15 rings 6 8 10 17 18 19 22 rings > 38 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 032E912900000001 > 116.0708 > 50.777 > 10305334 12 16612508213272073403 11093857 51 17462863286544054550 11445158 3 17899678344517739068 11578080 2 17678429009338006909 11763715 3 18194433058889463672 12107183 9 18128840594135528177 12128747 34 18335691772371855645 12293681 25 17973690689587063598 12422481 6 16773522062217542807 12633046 712 18336819814881745301 12969540 37 18336547234771631386 131258 38 18192993952830602711 13583140 156 18269826683424145413 14856354 85 17837778825070886498 15219462 58 18337661031788285997 15448158 6 17969781878585548315 15878777 1 14708024645124440276 17980427 26 17911793892580778220 18681886 176 15767547181518011345 19315092 285 18261976071575022078 19319366 153 17626101210983546345 20775530 9 18041567927204894506 23559900 14 18411412913019479465 23569914 152 17979883105491037719 23845131 108 17261024944774423680 244849 19 18191561199438406533 25222932 49 17553210204791791535 3380486 145 17200475625944525544 4616759 239 17408220493003284058 484985 159 17685771324765390578 497634 4 17899988127792111726 5081480 168 15575011601867831799 563151 248 16986876985430410208 57527585 103 17902482940897411416 > 722.67 10.33 7.38 3.6 2.46 4.99 7.51 -20.74 -5.25 -4.48 -6.61 1.93 0.67 0.82 > 1553.117 > 398.2 > 2 5 10 $$$$