23641056 -OEChem-04252401533D 70 74 0 1 0 0 0 0 0999 V2000 -5.5267 -1.5422 1.9534 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 2.9774 -1.3333 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8414 0.0097 -1.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 2.0637 1.5458 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 -1.4183 0.7768 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3323 -0.9562 1.7215 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5893 -0.2091 -1.2234 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8118 2.6611 0.3737 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2981 -1.0372 -0.3021 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.4116 -1.9865 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2427 1.9293 -1.7639 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0481 2.0184 -0.8961 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7508 0.6804 -1.1693 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4231 0.0230 -3.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2892 2.6074 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 -0.2111 -1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4921 2.2277 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 -0.9861 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 0.2444 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 -1.4863 -3.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 3.0908 1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 -1.7766 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 -2.2086 -3.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -2.0504 -3.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8505 1.1982 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2223 -1.1134 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 2.1949 1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0553 4.5457 1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8145 2.9798 2.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9800 0.7945 0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3517 -1.5171 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4499 -1.2903 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 -2.9891 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2305 -0.5632 1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3024 -2.0116 1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6050 -3.7104 1.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8799 -3.2216 2.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 -2.3594 1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1141 2.4801 -2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6568 2.8890 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1145 0.7377 -2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 0.3862 -3.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 0.5186 -3.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 -1.6532 -4.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4463 -2.5543 -2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5844 -3.1516 -3.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4411 -1.6916 -3.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8457 -2.4514 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -1.3815 -3.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 -2.9384 -3.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6812 2.2603 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6119 -1.8904 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5692 1.1579 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4984 2.4936 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5002 2.2246 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7211 4.6683 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 5.1915 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 4.9319 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0633 3.6361 2.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4335 3.3245 3.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5528 1.9475 3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 1.5420 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4952 -2.5872 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8147 -0.3514 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7766 -3.4097 0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 -4.6557 2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5444 -3.7837 2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7180 -2.8130 2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 -2.8613 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4486 -2.4906 2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 34 1 0 0 0 0 6 38 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 13 19 1 0 0 0 0 13 41 1 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 22 32 2 0 0 0 0 22 33 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 30 1 0 0 0 0 25 51 1 0 0 0 0 26 31 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 34 2 0 0 0 0 30 62 1 0 0 0 0 31 34 1 0 0 0 0 31 63 1 0 0 0 0 32 35 1 0 0 0 0 32 64 1 0 0 0 0 33 36 2 0 0 0 0 33 65 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 M END > 23641056 > 1 > 1 3 2 4 > 39 1 -0.19 10 0.36 11 0.06 12 0.06 13 0.44 15 0.57 16 0.57 17 0.57 18 0.69 19 -0.14 2 -0.57 21 0.3 22 0.12 25 -0.15 26 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 0.19 36 -0.15 37 -0.15 38 0.28 4 -0.57 5 -0.57 51 0.15 52 0.15 6 -0.36 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.66 8 -0.42 9 -0.24 > 6.6 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 20 23 24 hydrophobe 4 21 27 28 29 hydrophobe 5 7 10 11 12 13 rings 5 7 9 10 16 18 rings 5 8 11 12 15 17 rings 6 19 25 26 30 31 34 rings 6 22 32 33 35 36 37 rings > 38 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0168BBE000000001 > 173.2123 > 61.812 > 10006869 2 18199760300153442472 10305334 12 17833822781659285466 10764073 3 18412551989759372137 11115154 58 11268547996960563672 11387372 6 17976542715787601042 11456790 92 18189354501772434691 12156800 1 17977140939605304151 12422481 6 17774182144189780003 12655364 131 17398078596899195698 12788726 201 18194147263228374840 131258 38 17612310053579110842 13135754 10 18339096899473798446 13583140 156 17620481646114850895 13965767 371 16772138936371351447 14675020 138 17832733192012956457 14844126 61 17772440496649921740 14950920 106 18407755928903138066 16114785 44 17845352410932838786 17974551 9 17685506737668932811 17980427 23 17630617936442475151 17980427 26 17188133929696776237 1813 80 15937250169366350342 20587220 46 16233964501871473859 20600515 1 18262536861265355525 21033648 29 16629707109314136891 22121540 332 15766443056683766944 24893992 56 18261688060618280363 3380486 145 17913748772884076840 3380486 77 18043557064483414907 35225 105 18057022641370141113 376196 1 17339557090568904648 394222 165 17115195102653807117 4112364 45 16700912659772215083 469060 322 16660647328155093818 484985 159 17750220427298916874 497634 4 17894631444670062078 5080951 261 16516228653632557592 5104073 3 18337376155808568952 57527306 92 18056736785875285845 57527585 103 18189052010803552902 58260988 114 18114181874695767034 6086070 43 17912376626023885983 9981440 41 17487321652252516004 > 730.46 8.99 4.8 3.46 13.75 2.58 -2.53 -6.87 9.2 -4.79 2.84 -1.55 -1.77 0.37 > 1616.371 > 398.1 > 2 5 10 $$$$