44621202 -OEChem-05052403443D 63 64 0 0 0 0 0 0 0999 V2000 -0.2300 -3.3747 -0.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1471 -1.9960 -0.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1175 2.1177 0.3606 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8796 0.3180 -0.2050 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9022 1.7465 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4382 1.5816 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9015 0.1711 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1327 0.5602 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2339 -0.8211 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7524 -0.5870 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5444 3.0943 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5638 1.8443 -1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 0.7446 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0904 -1.7707 1.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8040 -0.2236 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 -0.1139 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 1.2114 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -1.1177 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 -1.1095 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 -2.1607 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 -2.1014 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -3.3315 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9619 -1.0518 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4551 -0.9889 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2124 0.7755 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4663 2.1333 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2710 -0.1314 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7784 2.5843 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5832 0.3195 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8370 1.6774 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9709 2.2931 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7337 1.8209 0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6726 -0.0838 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9902 0.1011 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3939 -1.8298 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7334 -0.7834 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2150 3.8918 -0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6347 3.0318 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5274 3.4226 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1502 2.6319 -2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5059 2.0846 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7649 0.9045 -2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3654 1.7067 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7767 -2.2191 2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2009 -1.5071 1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -2.5416 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1359 -1.1771 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1522 1.4401 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7035 1.2997 0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 2.0117 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9204 -2.0624 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4503 -0.2025 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 -0.1626 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1273 -3.8779 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 -3.0892 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1755 -4.0140 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9445 -3.9226 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 1.0474 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6506 2.8507 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1555 -1.1959 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9699 3.6433 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4001 -0.3962 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7206 1.3570 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 57 1 0 0 0 0 2 24 2 0 0 0 0 3 30 1 0 0 0 0 3 63 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 4 58 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 2 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 2 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 27 60 1 0 0 0 0 28 30 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 M END > 44621202 > 1 > 1 7 18 23 21 11 17 15 5 2 8 22 19 12 6 20 13 14 3 10 16 4 9 > 38 1 -0.53 10 -0.28 13 -0.15 14 0.14 15 -0.15 16 -0.14 17 0.14 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 -0.14 22 0.14 23 -0.14 24 0.62 25 0.12 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.53 30 0.08 4 -0.55 43 0.15 47 0.15 5 0.14 51 0.15 52 0.15 53 0.15 57 0.45 58 0.37 59 0.15 60 0.15 61 0.15 62 0.15 63 0.45 8 -0.14 9 0.14 > 7.8 > 9 1 1 donor 1 17 hydrophobe 1 2 acceptor 1 22 hydrophobe 1 3 donor 1 4 donor 3 5 11 12 hydrophobe 6 25 26 27 28 29 30 rings 6 5 6 7 8 9 10 rings > 30 > 0 > 0 > 4 > 0 > 0 > 1 > 16 > 02A8DD9200000001 > 90.4017 > 45.671 > 10 15 18259704489326411643 10190206 1 17489031470739374849 10904742 90 18333449833454850947 11181472 205 18410296896043361462 12522641 68 18131067126736446639 12539765 74 18272375264966606574 13248334 5 18051976914229806199 13740195 50 18260271884966922515 14118638 360 16056608603533699291 14428016 86 18342177739739524755 14918687 75 13840279117060574617 15152005 290 18412262831561059119 15183329 4 18202003248518981074 15198563 99 15554180193831655024 15276724 80 18187638099121842740 15399244 5 18341319076370250017 15439362 3 18341896234445849263 15461852 350 17846775252489549479 1577012 14 18410005559162622455 15840311 113 18260551087346887406 15890870 6 18412261715069924705 16087824 20 18412263908896717560 16126227 98 18410012139906731007 16758388 162 18335411345245573408 16989713 51 17273404188254035143 18335252 98 11314303945801766808 19302320 297 18334582347516643597 21585482 111 18265050246384833925 21792934 111 17846490445192892448 21895431 317 12247413255027581452 23524908 199 17560807576741467310 24771293 8 18409167698034263229 306946 40 16917054591446992128 3178227 256 14273456985583154846 3711267 37 18341342157694180497 4073 2 18186803620777500730 4366758 26 18410018719365326509 44280117 145 18125156284356515879 4461854 278 12973613222509277633 4516262 110 18262508201476467423 54039377 194 9439399134537722665 5758199 1 17894347782827140355 5776283 40 18343863342626242865 5911458 16 18334859411192390137 59682541 35 12179843927034403230 6328613 192 18336262431369190018 9663363 56 16773794798001071896 9953998 17 16515407383092424435 9962374 69 12035744136685387515 > 594.8 35.77 3.33 0.9 22.08 0.68 -0.14 -26.22 0.77 2.28 0 -1.27 -0.08 -2.14 > 1233.66 > 338.9 > 2 5 10 $$$$