22066255 -OEChem-10101914533D 59 60 0 1 0 0 0 0 0999 V2000 1.4215 -2.5649 0.8707 S 0 0 1 0 0 0 0 0 0 0 0 0 -4.8798 -0.0678 1.7199 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0518 -2.2645 0.3696 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5055 -1.3306 -1.5506 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0888 -1.6503 -0.0932 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2306 1.3629 -1.4845 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3312 2.3161 0.4684 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7361 0.7267 -0.0459 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6404 -3.6641 1.8611 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 -0.3696 -1.8606 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8902 0.6908 1.8982 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 -1.2547 0.0855 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 1.5705 -0.0694 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0142 -2.6499 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5222 -2.8978 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 -2.9773 -1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5218 -3.5418 0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4942 0.0707 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8868 -0.2267 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0614 0.4645 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2156 1.1423 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1424 0.9603 -1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4825 0.5921 -0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 1.1958 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 0.7051 1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3065 1.8540 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7882 -1.3028 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4524 1.1330 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1098 -2.9223 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 1.0732 1.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 1.3125 0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4489 1.6611 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 1.0900 -2.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6434 3.1371 0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 2.9441 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8831 3.6822 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1549 -2.3067 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3735 -3.9506 -0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4518 -2.4584 -2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7760 -4.0506 -1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8760 -2.7081 -1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1302 -3.2325 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6141 -3.4804 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2616 -4.5929 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6985 -1.0312 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 0.4188 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7339 0.6192 2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4099 1.2854 2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2291 -2.2143 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9486 -2.8126 0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -3.9446 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 1.9357 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1567 1.0921 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 0.7801 -3.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 0.4533 -2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 2.1309 -2.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 3.7223 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7511 3.3685 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1455 4.6812 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 15 1 0 0 0 0 1 29 1 0 0 0 0 2 18 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 28 1 0 0 0 0 8 28 1 0 0 0 0 10 19 2 0 0 0 0 11 31 2 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 45 1 0 0 0 0 13 24 1 0 0 0 0 13 31 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 21 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 32 2 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 33 1 0 0 0 0 23 46 1 0 0 0 0 24 30 1 0 0 0 0 25 30 2 0 0 0 0 25 47 1 0 0 0 0 26 31 1 0 0 0 0 26 34 2 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 48 1 0 0 0 0 32 35 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 36 1 0 0 0 0 34 57 1 0 0 0 0 35 36 2 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 M END > 22066255 > 1.2 > 1 45 66 32 79 61 10 42 68 50 15 52 48 47 64 72 59 62 37 60 19 25 46 54 30 18 80 21 58 13 65 82 27 29 51 7 49 84 28 44 74 43 73 39 5 35 55 6 14 20 33 69 40 81 78 63 24 26 67 22 11 56 76 23 16 12 31 4 77 38 17 57 70 2 75 83 8 36 3 53 34 71 9 41 > 43 1 0.11 10 -0.57 11 -0.57 12 -0.73 13 -0.55 14 0.3 15 0.19 18 0.48 19 0.54 2 -0.34 20 -0.14 21 0.09 22 -0.14 23 -0.15 24 0.12 25 -0.15 26 0.09 27 1.02 28 1.02 29 0.19 3 -0.34 30 -0.15 31 0.54 32 -0.15 33 0.14 34 -0.15 35 -0.15 36 -0.15 4 -0.34 45 0.37 46 0.15 47 0.15 48 0.15 5 -0.34 52 0.37 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.34 7 -0.34 8 -0.34 9 -0.5 > 11 > 8 1 10 acceptor 1 11 acceptor 1 12 donor 1 13 donor 1 9 acceptor 3 14 16 17 hydrophobe 6 20 22 23 24 25 30 rings 6 21 26 32 34 35 36 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0150B44F00000001 > 99.0209 > 40.596 > 11135609 187 18340768260143278800 11513181 2 18128818719034444878 11719270 70 18342171203131830816 12107183 9 17840883875244731361 12597179 24 18265052608483951616 12730499 353 18338803411558086664 12788726 201 17203338792497924312 13533116 47 18343585122569746320 13583140 156 18059854034462872077 1361 2 18262238931831323992 13782708 43 17968094179876304674 14068700 675 18124602973358985650 15001296 14 18411135810055932819 15664445 248 17168154429278848676 15775530 1 17753304522759866733 15927050 60 18198058273576205054 16067689 134 17477213725974129177 16067689 302 18341051934839973471 16991971 28 18199760138020826062 19319366 153 17988358291045975444 21133410 230 14238890147997192466 21197605 99 18195813088096603334 21315759 148 18261120702994424897 23516275 137 17415595165696943038 23559900 14 18340764845295391233 4073 2 18337114574060368329 4340502 62 18340207496464958228 463206 1 18334582312882514067 469060 322 17533201201325181286 5265222 85 17832995214850466100 552612 73 18116148862259406165 613672 6 17764007092394862590 6669772 16 18335980956841041474 7970288 3 17910683064395146822 > 666.23 14.96 4.53 1.59 14.71 2.42 -0.3 -3.22 -1.42 -7.89 0.93 0.04 0.16 0.54 > 1411.111 > 379.8 > 2 5 10 $$$$