52948928 -OEChem-09272321113D 56 57 0 1 0 0 0 0 0999 V2000 -5.4186 1.3322 -0.9481 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2300 2.7918 -1.2671 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 -0.0524 0.5501 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0577 -0.2828 -0.3738 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3330 0.5798 -0.0589 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4324 -0.7686 -0.1571 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5318 1.4720 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3405 -1.7902 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9232 2.0632 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7598 2.2795 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9563 -0.6258 1.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1286 -2.5208 -1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 -2.2524 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3089 0.5267 -1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 -0.4877 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1404 0.1073 1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9129 -0.5440 -0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8579 -3.2739 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2620 -0.2698 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -1.4751 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8273 0.9501 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 2.2410 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7432 0.0764 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 -0.3370 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 1.6872 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1686 1.8527 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 -2.2572 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1738 -1.9464 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6356 2.4781 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7724 2.6652 0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4975 3.3446 1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 2.0387 2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 -0.5870 2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 -0.0593 2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 -1.6694 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3524 -3.5932 -1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9655 -2.1887 -2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8412 0.9046 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6784 -0.4846 -1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 0.5191 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9973 -1.1493 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5033 -0.9175 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0174 0.7381 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5673 0.1353 2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9432 -1.5264 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7142 0.1646 -1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7639 -3.1452 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 -4.3015 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0252 1.3022 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3498 -1.9444 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1501 -2.2116 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9284 -1.2213 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7962 1.0342 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 2.1416 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1549 2.9436 0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8748 3.6467 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 49 1 0 0 0 0 2 22 1 0 0 0 0 2 56 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 18 2 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 M END > 52948928 > 0.8 > 1 5 3 14 23 13 24 20 9 10 7 19 17 2 12 15 25 8 18 11 6 21 26 16 4 22 > 17 1 -0.68 12 0.14 13 -0.28 14 0.28 17 0.14 18 -0.3 19 -0.28 2 -0.68 20 0.14 21 -0.29 22 0.42 47 0.15 48 0.15 49 0.4 53 0.15 56 0.4 6 0.14 > 6.4 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 20 hydrophobe 6 3 4 5 7 9 10 rings 6 3 4 6 8 12 13 rings > 22 > 4 > 0 > 1 > 0 > 0 > 1 > 1 > 0327EFC000000001 > 66.9014 > 35.534 > 10498660 4 18200037373389684484 10906281 52 18271815562878326705 11961588 58 17968357006415921445 12173636 292 18343295985735006260 12403260 363 18340764819847412136 12592029 89 18339647732860585506 12969540 114 18338502106337276629 13140716 1 18271526515362414635 13583140 156 17749391416737138202 14251764 30 11959724984324237877 14251764 38 18409453544665610548 14767858 380 18271791463457834517 14787075 74 18273213118833281117 14790565 3 18272661108252085105 16945 1 18271518707259628283 17492 54 18272081721500357061 17780758 139 8789787809245955956 17959699 21 18334571352305205748 19591789 44 18198337549708663731 204376 136 18412267237364087270 20715895 44 18337665296199907893 20871999 31 18199461245785574327 21033648 29 15936402321541819340 21033650 10 16271106855603700112 21049683 271 17184752935641887095 21521721 280 18342741853644985881 21524375 3 18339361860116639514 23227448 37 18339643446440486884 23366157 5 18049448041110267430 23402539 116 18130212788023866271 23557571 272 17985842651243149398 23559900 14 18059861654125076734 2748010 2 17984402286747612755 2838139 119 17896303737041283029 394222 165 18264201422558585883 4340502 62 17458632160184871371 474 4 18333450933039974154 58051976 378 18200591389088372286 6034566 193 18192169280596904884 9981440 41 18409446964369434514 > 441.01 10.36 3.14 1.24 7.48 0.52 -0.22 -6.3 2.19 1.5 0.56 -0.6 -0.1 -1.19 > 887.982 > 256.7 > 2 5 10 $$$$