45356872 -OEChem-05122417333D 78 82 0 1 0 0 0 0 0999 V2000 0.6177 1.4483 0.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 3.5487 0.6509 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7842 -3.9207 0.4265 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5828 -3.9747 -1.9731 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7517 1.9639 1.9307 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0432 2.4833 -1.4906 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0009 2.8898 -0.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3503 -2.5056 2.2327 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6697 3.6728 -1.9256 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -0.7055 -0.4594 N 0 0 2 0 0 0 0 0 0 0 0 0 3.8891 0.1006 0.6194 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3659 -0.1327 0.9389 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7603 -0.3786 1.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 1.2760 1.0359 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9215 -0.7451 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1510 -0.5631 1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 1.5971 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6128 -1.1357 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0873 -0.3998 -1.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8246 2.2047 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5926 -0.1829 -2.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 -1.1652 -1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 -2.0553 0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9933 -2.1154 -2.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 -2.9696 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1822 -3.0001 -1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5772 1.7967 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6719 1.9497 -0.3269 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7637 4.2713 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3478 0.6029 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1916 -4.5561 -0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6780 2.9993 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0312 -0.0824 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7001 -1.3960 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3453 -2.1931 1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8174 3.2417 -0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9121 -3.5132 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4502 -1.4069 1.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1608 3.0509 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3264 -0.5415 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7736 0.3165 2.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4097 -1.3497 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 1.4569 2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3278 -1.6999 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 0.0602 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7654 0.3254 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6573 -1.4240 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9305 2.0690 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6194 0.4858 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4123 -1.2407 -2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4065 -0.2461 -3.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2972 0.8357 -1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6475 -2.0520 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -2.1546 -3.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 5.3337 0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1309 4.0279 -0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 4.1543 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 -0.0783 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0669 0.7387 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9178 -5.6164 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 -4.4798 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0850 2.7320 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 3.9707 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7870 0.5833 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2918 -0.2871 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4501 1.8013 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 -2.0212 -0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4560 -1.1802 -0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3690 -4.0979 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6688 -3.3439 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1206 -4.1414 0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0480 -0.5366 2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2161 -1.0677 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9383 -2.0211 2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7715 -3.0254 2.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0338 2.7373 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0839 2.4188 -1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2837 4.1013 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 27 1 0 0 0 0 2 20 1 0 0 0 0 2 29 1 0 0 0 0 3 25 1 0 0 0 0 3 31 1 0 0 0 0 4 26 1 0 0 0 0 4 31 1 0 0 0 0 5 27 2 0 0 0 0 6 28 1 0 0 0 0 6 66 1 0 0 0 0 7 36 1 0 0 0 0 7 39 1 0 0 0 0 8 35 1 0 0 0 0 8 75 1 0 0 0 0 9 36 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 2 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 33 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 36 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 M END > 45356872 > 1.2 > 10 64 74 25 79 24 19 84 72 9 68 70 88 35 62 81 45 36 46 15 17 29 41 3 43 59 65 20 53 2 57 52 77 26 12 14 8 86 47 80 28 40 11 51 67 16 63 4 55 66 22 76 61 73 85 48 58 13 83 69 87 38 27 89 49 21 50 39 75 54 34 33 71 60 23 82 31 5 32 78 56 6 7 44 30 37 18 42 1 > 37 1 -0.43 10 -0.81 11 0.41 12 0.14 14 0.42 15 0.27 17 -0.29 18 -0.14 19 0.27 2 -0.36 20 -0.06 21 0.14 22 -0.14 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.66 28 0.34 29 0.28 3 -0.36 31 0.56 32 0.06 35 0.28 36 0.66 39 0.28 4 -0.36 48 0.15 5 -0.57 53 0.15 54 0.15 6 -0.68 66 0.4 7 -0.43 75 0.4 8 -0.68 9 -0.57 > 12.8 > 16 1 10 cation 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 acceptor 1 8 donor 1 9 acceptor 3 35 37 38 hydrophobe 5 10 11 13 15 16 rings 5 11 12 14 17 20 rings 5 3 4 25 26 31 rings 6 18 22 23 24 25 26 rings 7 10 11 12 18 19 21 22 rings > 39 > 3 > 1 > 0 > 0 > 0 > 1 > 1 > 02B417480000000A > 109.8868 > 81.583 > 11513181 2 16984643906593055598 12035758 1 18059858394028679786 12107698 1 18260829349154960226 12422481 6 18129108981381912658 12597179 24 18264764351442650373 12633257 1 18129949017124363410 13140716 1 18125442157833170842 13726171 33 18191895433577440860 140371 6 17331677947194452954 14725015 67 18336826502488924411 15276724 80 18267027339788566660 16728300 4 17103657975194796194 16993438 75 18409720773525736511 20567600 347 18123467181477490750 20775438 99 18052239723615291207 21033648 29 17986928848472425296 21133410 32 16819181413008151527 25223398 141 18261116278777183236 392239 28 18340494460083066155 4403749 210 18339345440551833488 469060 322 18263666042205407179 508706 21 18413103974577137727 57527358 35 16300677164392112684 6669772 16 18121491350983046805 > 744.8 11.94 6.01 1.91 1.47 0.08 0.29 3.25 -2.88 6.3 1.37 0.18 -0.67 3.36 > 1596.629 > 413.4 > 2 5 10 $$$$