70702449 -OEChem-05062423483D 52 53 0 0 0 0 0 0 0999 V2000 -1.6956 -0.8681 -0.8778 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 0.6192 0.5016 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4380 -1.4297 1.2382 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1352 2.0274 0.8562 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 -2.1415 0.2097 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6501 0.0699 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8875 0.9252 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9669 -1.4186 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5136 2.3990 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7403 -2.2609 1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7521 3.2616 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 4.7215 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5983 -1.3629 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 -2.8184 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5883 -1.2345 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8146 -2.7277 -1.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -1.9261 -1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 -0.3935 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8472 -0.1050 -0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7071 -0.3964 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1339 0.9553 -1.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8536 0.3726 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1405 1.4328 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2807 1.7242 -1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3358 2.2347 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3678 -1.6604 2.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1547 0.4392 1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 0.2024 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3879 0.5611 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5988 0.8202 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4133 -1.7970 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7186 -1.5434 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9888 2.7554 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8208 2.5033 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3193 -1.9575 2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9979 -3.3241 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2916 2.8992 -0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4349 3.1807 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8670 5.1246 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7261 4.8401 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2825 5.3201 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5788 -0.8542 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6828 -3.4245 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9165 -3.2700 -2.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 -1.8497 -2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4682 1.1869 -2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5518 0.1853 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4904 2.5470 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5086 3.0597 -0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4116 -0.8126 2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3551 -1.9396 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9972 -2.5172 2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 18 2 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 25 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 2 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 24 2 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M CHG 1 5 1 M END > 70702449 > 1.2 > 4 18 21 12 65 34 44 73 15 75 28 19 36 39 32 66 23 27 45 72 22 60 25 78 48 46 70 11 43 30 52 54 33 3 64 37 57 59 61 68 9 71 14 74 69 77 17 58 40 38 56 51 55 80 5 31 20 8 35 79 47 13 76 67 63 62 24 49 42 53 1 50 10 29 26 2 6 41 7 16 > 28 1 -0.23 10 0.49 13 0.21 14 0.21 15 0.09 16 -0.15 17 -0.15 18 0.63 19 0.08 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 0.42 26 0.28 3 -0.36 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.06 5 -0.21 > 11 > 7 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 6 7 8 9 11 hydrophobe 6 19 20 21 22 23 24 rings 6 5 13 14 15 16 17 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0436D57100000004 > 72.9972 > 35.522 > 10369192 42 18265900340043594564 10670039 82 14261350219704889219 10673678 19 18341615936442294096 10693767 8 9223221932101471924 10906281 52 17988648454556415969 11505856 67 17837480114369480918 12236239 1 15768632172351508711 13828863 39 18336823216864790340 13911852 28 8935009183059519188 14202776 33 17913486024218212486 14251764 75 18339639062049627764 15183329 4 13542462051470627654 15348495 7 18113615655961243834 15475509 35 10953747707559449772 155225 6 18338797926938155788 21133410 52 17117482615305844086 21344244 78 15719680874330060983 21365058 113 17984715411776730414 21792964 463 17202222741436453721 21859007 373 16734376102832098541 23559900 14 17970646094329504078 3411729 13 18409167714523132796 345986 75 12901541309297771630 397830 11 18334020497048229659 4258327 124 18131346432489888885 5104073 3 18113339695658945475 5364581 5 18187365475598208905 57724786 102 18271243802976069519 6034566 193 18201998875688606822 6608658 132 15697723606250087019 7288768 16 17605825053522074666 > 506.61 18.38 4.33 1.57 2.41 3.51 -0.03 21.48 4.82 8.62 -0.66 -1.14 -1.11 1.03 > 1048.633 > 288.2 > 2 5 10 $$$$