54687283 -OEChem-05032419523D 46 48 0 0 0 0 0 0 0999 V2000 0.5955 2.4032 -1.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5453 -2.2467 -0.4808 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 -0.9286 -2.8227 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2299 -0.9350 0.4236 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7890 0.5951 -1.4231 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8306 0.3547 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 1.4487 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4904 0.0366 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 1.2535 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 -1.1469 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8327 -2.0703 1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0873 0.5751 -2.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9826 0.5571 1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0107 -0.4894 -1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7246 -0.1611 -1.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8536 2.7187 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2935 -0.2784 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5589 1.8218 1.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9946 2.9032 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0725 -2.4828 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4645 -0.8578 0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3841 0.4959 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7262 -0.6629 2.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6458 0.6910 1.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8169 0.1115 2.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2697 -3.7063 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0371 -1.8101 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1186 -2.9011 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9540 0.3940 -3.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5187 1.5747 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9572 -0.4960 -2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5741 -1.4865 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4610 -0.2372 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4394 3.5901 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6802 1.1863 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4444 1.9599 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 3.8902 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8846 -1.7722 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 -1.4653 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0359 0.9541 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1852 2.1858 -2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0808 -1.1141 3.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4947 1.2944 2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0206 0.2634 3.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1970 -3.9492 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5166 -4.4822 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 41 1 0 0 0 0 2 10 2 0 0 0 0 3 15 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 9 1 0 0 0 0 7 16 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 11 20 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 26 2 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 54687283 > 0.8 > 2 22 10 19 35 25 12 46 67 44 61 58 33 21 8 14 36 70 57 1 18 63 27 7 24 26 40 66 52 45 68 59 62 69 23 73 11 74 16 60 30 4 29 55 32 13 3 48 49 38 20 71 50 64 6 47 15 34 41 9 65 5 42 17 56 53 28 72 31 37 51 39 43 54 > 40 1 -0.53 10 0.62 11 0.44 12 0.3 13 -0.15 14 0.14 15 0.62 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.29 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.3 3 -0.57 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.45 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.73 6 0.12 7 0.03 8 0.03 9 0.05 > 7 > 8 1 1 donor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 5 donor 6 17 21 22 23 24 25 rings 6 4 6 7 8 9 10 rings 6 6 7 13 16 18 19 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0342763300000002 > 70.5639 > 40.621 > 10498660 4 15554178016821279041 10670039 82 16200160914718343321 10794284 68 17697349251626884080 10928967 22 14635166663210655169 10981352 41 17386866061467167379 11049842 53 16271933696731968342 11370993 144 18333731286998656521 11552529 35 17985819574205331975 11595378 159 17346594192714298697 12390115 104 17834674177801535596 12422481 6 17915739777925037921 12596602 18 17988074629592891683 12633257 1 17823139085086221953 12717326 68 17319595864819915139 13140716 1 17901918028465351016 13257819 101 12102975930870581650 13726171 33 15141258559234637799 13965767 371 17917443011979377485 14020679 6 17757545253499041693 14347329 18 15267072479091857288 14739800 52 16485821771035005218 14950920 106 18341343210403760355 15475509 8 17560255622083606654 15475509 84 18129101104570277696 16992787 43 18412834578087310198 17913733 40 18338506560492877168 1813 80 17915743072808909406 20600515 1 16153972587345622909 20603629 256 18411976966341710311 20739085 24 18341334413962298732 21033648 29 17821725027322921499 21033650 10 15338556162425131550 21756936 100 17772754003313780744 22182313 1 17967799531976207190 22849341 161 18059576815803760254 23559900 14 17385726859339610007 341906 21 16056876944616216505 38570 142 17987810734070642140 602551 16 15864055568699007320 6371380 46 17607235464489050797 6823239 73 17022912228508930838 7808743 9 16343707677005128721 9849439 229 16701754752687845273 > 507.5 11.99 3.06 2.39 10.37 0.94 -0.15 -0.44 7.61 -6.91 0.21 3.17 -0.13 0.32 > 1092.852 > 276.7 > 2 5 10 $$$$