53301268 -OEChem-04262400073D 55 58 0 1 0 0 0 0 0999 V2000 0.5920 2.4727 -1.4155 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 0.6292 -2.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 -2.1367 1.8993 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 0.2935 0.4017 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2535 -0.2064 2.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4985 -0.0754 1.3755 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3265 0.3591 -0.9799 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4037 0.7032 0.5379 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6997 0.8628 -1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8726 0.5039 0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 0.6144 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1013 -1.1287 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7911 1.1396 -1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 -1.9608 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7979 -1.4110 1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0497 0.5882 2.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5184 0.2968 2.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9896 0.5244 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3407 -1.7028 -2.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6425 0.3044 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5578 -3.3358 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9119 0.1902 2.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3588 1.3060 2.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1618 -3.0687 -2.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 -3.8869 -1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1304 0.1931 0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5864 3.3362 -1.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4464 0.3720 1.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 4.7726 -1.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3645 -0.5490 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 1.7655 0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 1.9345 -1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0531 0.3274 -2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2259 -0.1632 3.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3123 1.2943 2.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9665 0.2209 2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5437 0.6225 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6659 -1.0890 -3.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9263 -3.9950 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4254 0.0255 2.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 2.0979 1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7309 1.8043 3.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 -3.4895 -3.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4192 -4.9500 -1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5758 1.1725 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5209 -0.1808 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4556 -0.5076 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6264 3.1912 -3.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5631 3.0973 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2410 5.0203 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1629 4.9275 -0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9656 5.4618 -2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3722 -0.1944 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2305 -1.5839 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2226 -0.5043 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 13 2 0 0 0 0 3 15 2 0 0 0 0 4 28 1 0 0 0 0 4 30 1 0 0 0 0 5 28 2 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 14 15 1 0 0 0 0 14 21 2 0 0 0 0 16 23 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 28 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 53301268 > 1 > 1 25 29 14 3 18 31 13 27 12 21 5 8 9 28 6 17 24 30 2 19 22 23 7 10 16 26 15 20 4 11 > 36 1 -0.43 10 -0.14 11 -0.14 12 -0.14 13 0.66 14 0.09 15 0.54 16 0.3 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 0.06 24 -0.15 25 -0.15 26 0.14 27 0.28 28 0.66 3 -0.57 30 0.28 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.43 40 0.15 43 0.15 44 0.15 5 -0.57 6 -0.66 7 0.2 8 0.44 9 0.14 > 7.4 > 7 1 2 acceptor 1 3 acceptor 1 5 acceptor 5 7 8 9 10 11 rings 6 10 11 17 18 20 22 rings 6 12 14 19 21 24 25 rings 6 6 7 8 12 14 15 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D501400000001 > 81.0522 > 35.827 > 10169797 241 13008715831917812532 11421498 54 17556620653516164585 11578080 2 17839195008304882753 11582403 64 17539445379367065085 12058002 1 17835285265425897698 12156800 1 17483965143784393711 12788726 201 17478616071265758655 13004483 165 12757693319146799905 14713325 29 17758390774130656452 14955137 171 18113903766704435920 16945 1 17979678655686991143 17980427 23 18262509403359999603 17980427 26 17316487506893316796 20600515 1 17024024852613910685 20691752 17 17346049925926961929 21033648 29 18200858613432641264 22149856 69 14851616505981857537 23419403 2 17908699532005358455 23558518 356 17055236938431346385 23559900 14 18196956383163501845 25222932 49 16773216493323445735 27425 322 17417514925946809865 35225 105 17696486443477102715 4340502 62 17847065493573443715 469060 322 17754694455733628122 497634 4 17188916666407814776 57527306 92 17821736026929599292 9999458 23 17775282746559952785 > 583.06 6.9 3.92 3.09 7.66 0.83 0.11 -2.39 4.61 -2.63 -4 -1.74 -0.87 -0.87 > 1273.802 > 317.2 > 2 5 10 $$$$