1363391 -OEChem-03292404553D 44 46 0 0 0 0 0 0 0999 V2000 4.5072 -2.1935 1.1683 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9424 -0.2812 -0.2484 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 1.0823 1.5154 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 -0.8172 -1.5094 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4606 -1.6607 -2.0694 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 3.3156 -1.2097 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8161 2.6781 -0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8867 -0.2902 -0.2356 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2791 -1.0947 -1.7977 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0291 2.4869 -0.5752 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5003 0.0664 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8943 0.3282 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5080 0.5018 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9002 0.3292 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 1.2847 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2705 -0.1462 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -0.8423 1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1654 -0.6410 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6206 -1.0349 -1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9025 -1.0496 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.0898 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9925 1.0774 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5769 -0.0092 1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2700 -0.1461 -0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9085 0.1304 1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6015 -0.0064 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9208 0.1318 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -3.3098 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8840 0.1998 0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3152 1.0182 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 -1.6008 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5836 1.8038 -0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 -1.6042 -2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8442 -0.0883 2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0801 -0.1596 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1596 0.2196 2.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3890 0.0143 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9576 0.2409 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9924 -3.0688 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 -3.6147 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0040 -4.1414 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7368 -0.2924 1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7952 1.2849 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8892 -0.0331 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 28 1 0 0 0 0 2 21 1 0 0 0 0 2 29 1 0 0 0 0 3 14 2 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 33 1 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 30 1 0 0 0 0 15 22 2 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 32 1 0 0 0 0 23 25 1 0 0 0 0 23 34 1 0 0 0 0 24 26 2 0 0 0 0 24 35 1 0 0 0 0 25 27 2 0 0 0 0 25 36 1 0 0 0 0 26 27 1 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 28 39 1 0 0 0 0 28 40 1 0 0 0 0 28 41 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 M CHG 2 6 -1 10 1 M END > 1363391 > 0.8 > 1 4 3 2 > 38 1 -0.36 10 0.91 11 0.03 12 0.03 13 -0.18 14 0.62 15 0.13 16 0.12 17 -0.15 18 0.62 19 0.69 2 -0.36 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.57 6 -0.52 7 -0.52 8 -0.24 9 -0.49 > 5.4 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 9 donor 6 12 15 17 20 21 22 rings 6 16 23 24 25 26 27 rings 6 8 9 11 14 18 19 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0014CDBF00000001 > 139.4974 > 60.987 > 10369192 42 16736375280864170468 10673678 19 16879374375017987540 11045977 3 17676492791389315001 11524674 6 17894912953558612395 11796584 16 17418093260631152566 12107698 1 18334013882899099465 12166972 35 18272651251080406281 12236239 1 18201439215632498632 12403259 415 16660636397415781309 12422481 6 17844529907378356159 12516196 113 18187645786749136592 12616971 3 18339643442367279917 12633257 1 17561362894173986569 12741549 16 17023175029670011620 13533116 47 18341047424274454178 13583140 156 18187082863050769945 13590594 115 18408321081637744252 13726171 33 17056418926406330193 13782708 43 16660357082659824106 14251764 18 17918269861438772643 14294032 229 17416145892737838865 14341114 176 18334861601820656131 15021287 119 18409447007598681805 15131766 46 18048033266821224029 15142383 8 18334571313349715837 15183329 4 17846492630529418247 15238133 3 17489878141525841297 15537594 2 18413668006962589646 15849732 13 18272652350871166780 17349148 13 17846777408272675837 17844677 252 18186524298169676877 1813 80 18338522924318099406 19489759 90 15769776858276433907 20567600 75 17821727217787942991 21033648 29 17241030107307368957 21267235 1 18335144159756716832 21365058 113 17822584810665870444 21623969 137 17894348861048762338 21792961 116 17531236220297420938 221357 26 17967527956651473012 23557571 272 15339128930731814145 23559900 14 16805326617340951741 23569917 315 17775570862374658655 23622692 88 18342177777856108428 25147074 1 18129940212604385063 3004659 81 17988928881091796236 3411729 13 14346939645248069652 345986 75 18340758231373082888 34797466 226 16226057690396087646 46194498 28 17022624182717496278 465052 167 18410297999190761963 5104073 3 17845925346659077243 513202 73 18121781621256668706 5385378 56 17059510543077500127 59755656 215 16660081092583203691 6328613 192 17632012061135318032 6823239 73 15285359552147966372 7226269 152 16200154283552205923 > 540.78 16.19 2.22 1.57 7.99 0.35 0.16 -2.68 -4.47 -3.93 0.57 1.63 -0.31 -1.85 > 1187.088 > 289.2 > 2 5 10 $$$$