54690075 -OEChem-04172423123D 44 46 0 0 0 0 0 0 0999 V2000 0.8690 2.8180 1.2141 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5186 -1.8815 0.5437 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -0.5368 -0.2117 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9507 -1.6797 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 0.7709 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7611 0.4319 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 -2.1293 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 1.8774 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 -0.7634 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2409 1.6625 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0916 0.1089 1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8362 -3.3425 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0481 0.9722 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6882 3.1489 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1381 -0.2263 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6181 2.2429 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9151 -3.8046 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9413 3.3302 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7737 -1.4674 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 0.7035 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7469 -1.7788 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4485 0.3922 -1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0843 -0.8490 -1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3081 -1.4511 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 -2.5201 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7920 -1.3200 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6531 -2.3850 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9613 -0.7194 2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4698 0.9266 2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1372 -4.1676 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2955 -3.0897 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 0.1638 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1844 4.0251 0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5919 2.3788 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4817 -4.0945 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4443 -4.6711 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6484 -3.0116 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3829 4.3214 -0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -2.2023 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0013 1.6799 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7672 2.6133 1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 -2.7452 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7132 1.1170 -2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 -1.0910 -2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 41 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 13 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 54690075 > 0.8 > 1 17 14 12 4 15 16 3 18 7 6 19 8 13 11 9 2 5 10 > 30 1 -0.53 10 0.05 11 0.28 13 -0.15 14 -0.15 15 -0.14 16 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.48 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 0.3 40 0.15 41 0.45 42 0.15 43 0.15 44 0.15 5 0.12 6 -0.12 8 0.03 9 0.62 > 5 > 6 1 1 donor 1 17 hydrophobe 1 2 acceptor 6 15 19 20 21 22 23 rings 6 3 5 6 8 9 10 rings 6 5 8 13 14 16 18 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342811B00000001 > 58.0908 > 30.469 > 10764073 3 14901490205985765195 107951 10 18055072052118875429 12363563 72 16343132516639214760 12553582 1 18195797698854235511 12714826 92 18202003239443866450 12788726 201 18187644760009996554 13140716 1 18267282387668455825 13540713 4 18198605791511477017 13690498 29 18340778121319404630 13785724 45 18122634009810762247 14251757 5 18410012118010005407 14251764 30 18265342891875162091 14363568 33 17906179808158437315 14790565 3 17909551662313418377 15042514 8 18410576184918524687 15081414 286 17833265699115915025 15664445 248 17689445201056906501 15842332 3 17604694569920133538 16752209 62 18340475691038857650 16945 1 18267844147784073569 17492 89 18410577271524989798 1813 80 18125729121640799487 19591789 44 18339078306428550467 20645476 183 18118681024235884301 20871999 31 18409730664355085414 22182313 1 18127953390365743505 22393880 68 18339653261406232950 22849339 104 18340780225468199295 22907989 373 18411984662891567181 22950370 63 18266750249552160587 23559900 14 18201430321810244288 2748010 2 18052227856019239033 2818148 4 18267038321772548825 394222 165 17391913648160562281 4058900 60 17832141620444751581 44062 13 18341052909058486846 4921388 177 18342181007698142180 57262259 84 18341341062429254295 57527585 103 16261852102555064999 58779409 8 18265042553527921501 59444896 2 17474165093931555297 59554788 170 18195807603206529935 621550 34 17840575217620184816 70251023 43 18264775543800733883 7164475 11 18408324406316081374 7237137 82 18261396662868922791 7399639 24 17984971859382394568 9709674 26 18129361804826807880 > 456.61 9.69 4.34 1.21 6.42 0.64 0.01 6.77 3.25 -7.85 -0.22 0.83 -0.18 0.96 > 981.331 > 250.7 > 2 5 10 $$$$