70789828 -OEChem-05082406443D 58 60 0 0 0 0 0 0 0999 V2000 4.1848 1.8169 0.8171 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 -0.5850 -2.6366 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6756 2.8624 -0.0539 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1024 2.0143 2.2479 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5499 0.2630 1.7404 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0579 0.3752 0.5052 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6744 -0.3541 -0.5296 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3379 0.1863 -0.3005 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9307 -2.3184 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8268 -1.8399 1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1625 -1.1209 -1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7588 -0.7614 1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0895 -0.0532 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0443 -3.3513 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 1.3385 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6782 0.7440 1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 1.5557 -1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7074 -0.3862 0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 0.3665 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9683 1.1782 -1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 0.5834 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0023 -1.8792 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5181 0.5276 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 0.1945 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1967 -0.1228 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2702 -2.8400 1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2802 2.0065 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3902 -0.2078 -0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 -0.1927 -2.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9825 -2.7978 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7954 -1.4406 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5888 -2.6849 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1639 -1.4528 -2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1491 -0.6827 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7748 -1.1856 1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 -0.4212 2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3269 0.7983 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1217 -0.4676 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0198 -2.9292 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0996 -3.7101 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8633 -4.2164 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9347 0.5619 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9212 2.0196 -1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0002 -0.1584 1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2736 -0.1003 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7225 1.3794 -2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7671 -2.1480 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0803 -2.0453 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5863 0.3154 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2843 0.3237 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4801 -2.6049 2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5962 -3.8677 1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1876 -2.8005 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2463 2.2962 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5014 2.2465 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9318 2.6181 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3229 -0.6734 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7906 -0.2823 -3.2750 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 28 1 0 0 0 0 2 29 1 0 0 0 0 5 25 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 25 1 0 0 0 0 7 28 1 0 0 0 0 7 57 1 0 0 0 0 8 24 1 0 0 0 0 8 28 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 12 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 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 19 1 0 0 0 0 16 42 1 0 0 0 0 17 20 2 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 25 1 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 29 2 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 29 58 1 0 0 0 0 M END > 70789828 > 1.2 > 1 87 19 46 93 81 55 26 49 63 61 90 66 25 76 48 10 94 85 78 37 22 79 64 58 28 72 50 65 32 24 54 8 67 7 89 27 36 84 74 73 13 68 77 34 91 5 35 82 86 71 57 53 20 17 47 42 23 44 62 40 18 31 59 51 75 92 45 88 29 2 11 52 33 56 60 83 30 14 39 3 16 15 12 41 70 38 69 21 43 80 9 6 4 > 27 1 1.45 12 0.36 13 0.36 15 -0.01 16 -0.15 17 -0.15 18 0.06 19 -0.15 2 -0.08 20 -0.15 21 0.05 24 0.17 25 0.57 28 0.44 29 -0.11 3 -0.65 4 -0.65 42 0.15 43 0.15 45 0.15 46 0.15 5 -0.57 57 0.37 58 0.15 6 -0.85 7 -0.49 8 -0.57 > 9.2 > 9 1 26 hydrophobe 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 2 8 24 28 29 rings 6 15 16 17 19 20 21 rings 6 6 9 10 11 12 13 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 04382AC400000001 > 43.1656 > 45.689 > 10 15 17846503694629053097 10554248 39 17203603796170196477 10692045 39 17704079473088916823 11638347 137 18410860975963656323 117089 54 17983587299814485206 11761917 116 12613909157808893113 12107183 9 17418372476444242830 12422481 6 17131836434789375260 12596602 18 18337673117925996521 12616971 3 17917983993010932580 13533116 47 18343017813857295056 13673619 4 17676487220373627036 13782708 43 17894629292506441363 14251764 30 18040715865811769111 14347424 109 17917986175218569224 14528608 73 13190339037712513190 14556957 393 12829480425014935607 14767858 380 13840268086967431382 15082195 135 12685098085904121366 15131766 46 17983569994594793965 15142383 8 18201997707684472056 15183329 4 16272213015624786225 15301273 46 18040713663100168829 15350500 55 11167643392761572810 15352257 5 18040436594296310307 15361156 5 16370729219340874119 1577012 14 17489582415626161357 173720 79 17060340725389292633 20157964 124 9079115566473406676 20281389 69 17632577188879952561 20554085 129 14405180638822451519 21130935 74 18336267933280598075 21150785 3 11746943079021955837 21196832 93 10809929383350264369 21814621 53 18413103983409510209 21859007 373 17916307139301138869 22033318 11 17916046627743107977 2303208 19 17967525783355472567 23081809 10 17631723984625068429 23559900 14 13912609424336745437 23569943 247 18116433631254441706 2748736 6 14836408047148156019 2838139 119 14979958060699278801 34797466 226 16732987544157895124 3680242 22 16917069988060696192 4072396 5 15770057229146083532 439807 62 16950563225815484602 504579 68 12035725384531158096 5104073 3 16916777560706695886 563151 248 18060138777878384871 6058803 2 16842453937839642564 6371009 1 15841551869093775041 6700243 42 16299506059654553302 70634741 139 8142073274618710525 86090 222 18113335289355400530 9831232 110 18040714749252718858 > 571.95 22.95 2.69 2.02 16.64 1.27 -0.65 11.63 6.29 -3.25 0.73 0.45 0.02 1.83 > 1165.442 > 333.5 > 2 5 10 $$$$