63724220 -OEChem-04262405103D 39 40 0 0 0 0 0 0 0999 V2000 -0.0519 2.4942 -0.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 0.3152 0.1008 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7016 -0.4799 0.3176 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1335 -0.8390 -0.8524 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5201 -1.9808 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0718 -0.6229 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0101 -2.6817 -0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 0.4646 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4557 -0.4536 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7701 1.7215 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 -4.0485 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9968 0.8033 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1541 1.8909 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 1.3027 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5422 0.8359 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0904 -0.1086 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 1.7283 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8861 1.2392 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4637 -0.6620 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -0.9189 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 -1.9178 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2964 -2.6063 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8367 -2.8031 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2501 -2.0798 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1267 -1.2908 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 2.6131 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 -0.6169 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0764 -4.5302 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 -4.7007 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5644 -3.9606 0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0743 0.9351 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5770 2.8687 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4343 2.7800 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7276 1.9168 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0656 -0.0015 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4326 -1.6308 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0673 -1.9795 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0629 -1.2274 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2807 0.0710 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 2 27 1 0 0 0 0 3 15 2 0 0 0 0 3 20 1 0 0 0 0 4 19 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 2 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 63724220 > 0.8 > 1 23 29 10 28 30 22 18 26 34 27 4 33 13 31 20 8 12 32 11 24 19 7 6 21 17 3 15 16 2 14 25 5 9 > 28 1 -0.57 10 -0.15 12 -0.15 13 -0.15 14 0.54 15 0.4 16 -0.14 17 -0.15 18 -0.15 19 0.41 2 -0.55 20 0.16 25 0.15 26 0.15 27 0.37 3 -0.62 31 0.15 32 0.15 33 0.15 34 0.15 37 0.15 38 0.36 39 0.36 4 -0.99 5 0.14 6 -0.14 8 0.12 9 -0.15 > 6 > 8 1 1 acceptor 1 11 hydrophobe 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 6 3 15 16 17 18 20 rings 6 6 8 9 10 12 13 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03CC5ABC00000001 > 50.8069 > 40.595 > 10074138 170 15104619979807468968 10366900 7 17275384304760985520 10616163 171 18338517555060703619 107951 10 17748828484538917499 11014199 57 17833267901881172278 11045977 3 17988916799860476488 11524674 6 17632571622402013910 11578080 2 17343215530963165345 12500047 106 18412819213992383681 12553582 1 18335687339437727930 12555020 224 18410845590942370407 12596602 18 13254788024055264230 13167823 11 18333731355496554696 13402501 40 18271531879761217366 138480 1 17546727054379102059 14341114 176 18411423929452688432 14617045 38 18335426729227784770 15006816 218 18268431226953440943 15042514 8 18264774444975102963 15196674 1 18336547213191189264 15375358 24 18273496762499470583 15537594 2 18040152903358788978 17492 89 18120094145659365059 17859628 97 18407757019487792371 1813 80 16877659076037185372 19141452 34 18411135861373604469 200 152 18343580720365508960 21065198 57 18339921618804046752 21267235 1 18335147492087050577 21344244 246 18269824338651745879 21478907 32 17979351194934110295 221490 88 18190748720437676376 23402539 116 18271517637860523733 23559900 14 18341325678141821680 23622692 118 18127119999533792095 23728640 28 18411980308380485955 3004659 81 18187367615071904556 335352 9 18409729543078633477 4214541 1 18408322176990924689 5104073 3 18409166644744194952 532947 4 18198346148117386439 5364581 5 17982993833885804544 5385378 56 18124886655827515529 559249 180 18261949657140964202 58051976 100 18260829314937529205 5924683 9 18058438984208867631 59755656 215 18270686355693854534 633830 44 17240482563280123976 69090 78 18409163320892700433 9709674 26 18339363096771646055 > 390.78 11.52 3.18 0.72 10.32 3.02 0.02 -0.11 0.15 -2.64 0.61 0.12 0.16 0.05 > 823.168 > 217.8 > 2 5 10 $$$$