70789816 -OEChem-05052413273D 58 60 0 1 0 0 0 0 0999 V2000 4.3119 1.4296 -0.9080 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6073 -3.3466 -0.1845 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7567 1.3004 -2.2761 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 2.7235 -0.2826 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5538 0.9111 -0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 0.4494 0.0857 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.0888 -0.8149 -0.2501 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4022 -1.4435 -0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7821 0.5344 -0.1276 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4631 -0.6636 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 -0.8229 2.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8829 0.3321 1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5497 -0.8782 2.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3515 1.8731 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7799 0.5699 -0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7268 1.1464 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6216 -0.6866 -1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5155 0.4664 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4102 -1.3664 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3571 -0.7901 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8897 -1.4902 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3249 0.9630 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8355 0.7548 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5832 -0.3702 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5745 2.0890 0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9693 -2.8670 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0783 -0.1961 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0621 -1.6924 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0740 1.8856 0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9776 0.4390 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5529 -0.5781 0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 -1.5785 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4660 0.0086 2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5083 -1.7411 2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8036 0.1952 1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1436 1.2464 2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1765 -1.7948 1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2789 -0.9320 3.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1664 2.0635 1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9175 2.7047 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4349 1.9030 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8243 2.1216 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 -1.1479 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 0.9337 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3199 -2.3355 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9642 1.5402 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1021 1.5575 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0557 0.1456 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1977 0.1987 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7694 -0.9507 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9431 -0.9569 -0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2041 2.6554 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3776 2.6928 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1873 -3.6110 -0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4828 1.3481 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5826 2.8523 0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3061 1.3136 1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9763 -2.2810 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 26 1 0 0 0 0 2 28 1 0 0 0 0 5 27 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 21 1 0 0 0 0 7 28 2 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 58 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 29 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 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 M END > 70789816 > 1.2 > 1 23 51 28 100 104 60 81 48 76 98 83 50 89 87 72 15 40 52 56 70 92 73 34 107 57 93 49 79 62 85 69 55 63 78 53 45 102 39 105 30 54 91 31 29 61 94 90 80 18 14 25 20 99 24 106 19 32 8 37 36 64 88 74 86 26 77 44 65 42 22 96 59 33 7 35 66 67 84 43 27 101 16 4 41 97 82 47 58 9 95 68 3 46 11 5 10 17 71 103 12 13 75 38 2 6 21 > 27 1 1.45 12 0.36 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 0.05 21 0.17 24 0.06 26 -0.11 27 0.57 28 0.44 3 -0.65 4 -0.65 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 54 0.15 58 0.37 6 -0.85 7 -0.57 8 -0.49 9 0.36 > 10.2 > 9 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 4 22 23 24 25 hydrophobe 5 2 7 21 26 28 rings 6 15 16 17 18 19 20 rings 6 6 9 10 11 12 13 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 04382AB800000001 > 41.5893 > 45.689 > 10 15 18187367636441038105 10190108 129 16805319972546503428 10533779 47 16515688780754579241 11409948 35 17845942811009154366 11638347 137 16515407352980186857 12107183 9 18334570252951651690 12236239 1 18262233439253727294 12539745 222 13190334657452747775 12778500 126 18260264175210234920 12838862 33 18342447120468430273 13248334 5 18052262796175161583 13673619 4 12035448346303676191 14251764 18 18260545666560089566 14344974 52 16845564328556310361 14347424 109 18410847794714059488 14767858 380 10592045769236937186 15183329 4 18410858801871194190 15461852 350 17417809612079249895 1577012 14 18261957452385332831 15840311 113 18334296426858384655 16992752 21 8502376650771885027 1818759 1 10881406426995804193 18335252 98 12035442836076477784 19302320 297 18333737935703665109 20105231 36 13190337946089466816 20554085 129 17846492625744581139 20812841 46 18113899329792028034 21033648 29 17560221640323452978 21150785 3 11887954354257149947 21267235 1 8070025558989492119 21362857 166 8790615844465102336 21591340 7 18410288130315959615 21774942 28 17417541215605022465 21792934 111 18342739563820872231 21792938 131 18268437842021287358 23389318 12 10735872885408662635 23522609 53 17751095784398483246 23528521 120 15195269929904492793 24893992 56 18271523183185042267 2838139 119 18410567414479385725 4072396 5 18273213123566377990 4073 2 17679020659084780666 445580 126 18412825759997140563 4461854 278 12685101376177092761 5104073 3 18189332549271476282 5385378 56 18409729517515129303 54039377 194 8934997075979079209 5470011 282 13254799023688158689 636783 89 17969494906472920082 7226269 152 18273495697352940626 > 571.95 30.09 2.71 1.38 62.07 1.18 0.23 -22.26 11.36 2.42 -0.28 -3.28 0.03 -2.2 > 1161.194 > 333.8 > 2 5 10 $$$$