42608075 -OEChem-12061804013D 51 53 0 1 0 0 0 0 0999 V2000 -0.0595 -0.1531 -0.2268 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4155 1.2973 -0.9095 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -3.7971 1.1543 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 -3.0967 0.7085 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3080 0.3242 -0.4004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8870 -1.3196 -0.3572 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6212 -2.3093 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2777 -0.4505 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7761 -1.6802 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1615 0.5589 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 -2.7091 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3359 -0.8800 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1531 -1.9153 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6438 1.8878 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 0.3269 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 -0.9089 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1228 -1.1003 -1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8840 -0.2549 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8127 2.9646 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4575 -0.6954 -1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 0.1502 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0054 -0.0701 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 3.6853 0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8028 0.9732 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 4.7483 1.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 3.4662 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8037 0.9575 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6495 -1.7901 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 -3.2061 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8133 -1.8811 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2019 2.1997 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6186 1.8013 -1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0879 -1.1506 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 -1.5860 -2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2835 -0.0631 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 3.1856 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0656 -0.8696 -2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5793 0.6324 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9903 -3.7401 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 5.7184 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5728 4.4987 2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1585 4.8525 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0417 2.7460 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1531 4.4065 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 3.1268 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3536 1.8578 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 0.1611 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1280 0.7702 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8547 1.2038 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2842 1.9010 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7793 0.2808 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 15 1 0 0 0 0 2 24 1 0 0 0 0 3 11 2 0 0 0 0 4 13 1 0 0 0 0 4 39 1 0 0 0 0 5 22 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 18 21 2 0 0 0 0 18 35 1 0 0 0 0 19 23 2 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 42608075 > 0.8 > 1 10 42 22 41 35 23 38 43 17 39 27 8 3 37 36 32 11 6 26 19 31 9 40 2 15 5 18 33 29 21 30 34 7 44 28 13 14 20 16 12 24 4 25 > 34 1 -0.36 10 -0.14 11 0.42 12 -0.14 13 0.08 14 0.28 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.29 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.28 24 0.28 25 0.14 26 0.14 27 0.28 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.53 5 -0.36 6 0.42 7 0.06 8 0.08 9 0.09 > 5.6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 3 23 25 26 hydrophobe 6 1 6 7 8 9 11 rings 6 12 17 18 20 21 22 rings 6 8 9 10 13 15 16 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 9 > 028A25CB00000001 > 92.418 > 45.702 > 10006869 2 18341604911651615904 10305334 12 17255073216057294144 10411042 1 17684644329864336754 10675989 125 18335426815670982596 10906281 52 18268447887421609300 1100329 8 18265901439839824720 12236239 1 18272649018240587935 12293681 160 18337124448891665244 12769317 202 18261661640855117927 12788726 201 18339652153056795588 13140716 1 18048316931982484128 13540713 5 17756436955101426926 13583140 156 18336556001459362931 13878862 14 18189873393687615093 14464042 87 18272093760177877081 14681490 219 18412266103666710436 14790565 3 18262531384934769980 14849402 71 18336833103727109197 14931854 50 18410015424707789892 15439362 3 18124874822354728313 17980427 26 18054204790763357996 18335252 114 18340477860836138661 18681886 176 17703223030855744479 20511986 3 17846206800382548845 20642791 178 17680720525315223692 21041028 32 18193834847180643591 21133410 90 17201052822605726593 21344244 78 18120916344444957843 21641784 216 18115042809491157028 22122407 14 18269572585143979857 23559900 14 18199744906873959377 335352 9 18261114084940718038 345986 75 18117824509152195274 3886686 26 17615652531105443504 474 4 18408040740837614271 5104073 3 18041274464911098779 70251023 43 18123193398824968538 7164475 11 18197778787379894110 7226269 152 18336549430169994940 7471813 234 18341316804353674951 84936 182 18125997419457249401 9777508 108 17900266595812044331 9981440 41 17405690958174067897 > 526.3 11.46 4.73 1.21 13.99 4.15 0.05 0.86 2.12 -4.29 -2.72 0.35 0.13 -1.2 > 1132.678 > 290.1 > 2 5 10 $$$$