70691677 -OEChem-05072407543D 52 54 0 1 0 0 0 0 0999 V2000 4.8845 2.5167 -0.1955 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 -0.8170 1.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 -3.3715 -1.2157 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -3.5656 0.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3562 1.0864 0.4013 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1966 2.3143 -0.7824 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 3.0766 -0.9951 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 -0.7350 0.2581 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2093 0.9418 -0.1444 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1714 1.0686 -0.1604 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6853 -2.3730 0.6269 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8975 -1.3701 0.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0679 3.5052 1.1935 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8307 -2.1832 -0.8415 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3016 -1.5861 0.4583 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2939 -2.4041 -0.5134 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6190 -1.1850 0.3400 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0921 0.0082 -0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 -1.1425 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 0.5999 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9842 -0.0098 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3676 -0.1544 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5130 0.7463 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7874 2.2906 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0362 -2.3889 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5973 1.2331 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5645 1.4920 -2.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5375 2.4067 1.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 -1.4618 -1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -2.3502 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 -2.5263 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3491 -1.4068 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 0.3259 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0055 -0.2441 -1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 -3.7390 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3966 -3.6453 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9585 1.1776 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6980 -0.3139 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9164 2.6046 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5545 3.0306 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4949 -3.3474 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5882 0.9988 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5122 0.7391 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5681 2.3137 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5000 1.2665 -2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7375 1.1887 -2.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5159 2.5793 -1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4220 2.1094 2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6982 1.7981 2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3091 3.4463 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2053 3.7750 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8242 3.2517 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 13 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 35 1 0 0 0 0 4 16 1 0 0 0 0 4 36 1 0 0 0 0 5 18 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 20 2 0 0 0 0 10 21 1 0 0 0 0 11 19 1 0 0 0 0 11 25 2 0 0 0 0 12 22 2 0 0 0 0 12 25 1 0 0 0 0 13 51 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 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 23 38 1 0 0 0 0 24 28 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 70691677 > 1 > 1 22 52 20 75 65 21 24 13 29 48 34 78 15 87 82 51 67 36 81 86 28 31 84 64 35 70 26 76 30 12 80 74 45 18 25 33 60 7 63 47 11 57 23 58 39 50 79 55 41 17 2 53 72 66 16 73 43 38 6 68 40 85 83 27 9 10 62 44 56 3 54 19 71 37 14 32 49 77 5 69 46 59 61 8 42 4 > 31 1 1.62 10 -0.57 11 -0.57 12 -0.62 13 -0.98 14 0.28 15 0.54 16 0.28 17 0.28 18 0.28 19 0.11 2 -0.56 20 0.04 21 0.23 22 0.41 23 0.37 24 0.37 25 0.47 3 -0.68 35 0.4 36 0.4 37 0.15 4 -0.68 41 0.15 5 -0.46 51 0.42 52 0.42 6 -0.65 7 -0.65 8 0.05 9 -0.84 > 8 > 15 1 13 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 3 11 12 25 cation 3 23 26 27 hydrophobe 3 8 10 20 cation 3 9 12 22 cation 5 2 14 15 16 17 rings 5 8 10 19 20 21 rings 6 11 12 19 21 22 25 rings > 28 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0436AB5D00000001 > 68.394 > 76.395 > 10906281 52 17988092106294873585 11578080 2 16879041136536418446 11796584 16 14476375121049450631 12422481 6 17676478484579244580 12925494 130 18411983572228908481 14251751 18 9871481906543109952 14528608 73 18342737425011444628 14790565 3 18194969531055638633 15082195 135 18271226305448318927 15961568 22 18186521016350803484 17844677 252 18267591200011570353 17980427 23 17750235970600711398 21033648 144 18334290968165552445 21033648 29 17240481360963672565 21315764 268 18188487952579237837 21521721 280 18410297974401731137 21859007 373 17097474428472798277 23559900 14 18339361851590463026 245318 6 17461738473628136420 3298306 158 18270119153379768940 34797466 226 17988932154104770045 474 4 18408605851201491336 5104073 3 18187368722413949003 550186 72 18051413169400031301 67856867 119 18408879634108520514 9709674 26 18055921995950639655 9981440 41 18190463951216087242 > 514.97 14.33 4.2 1.16 2.91 0.11 0.2 11.82 2.25 -5.68 -0.1 0.83 0.46 0.5 > 1071.436 > 296.8 > 2 5 10 $$$$