71759804 -OEChem-04242405323D 66 71 0 1 0 0 0 0 0999 V2000 4.6279 -3.6904 -0.0694 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6529 -1.4214 -1.7022 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2987 0.7320 2.5553 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4196 5.9711 -0.7658 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0729 -1.0604 -0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2580 -1.6813 0.7296 N 0 0 2 0 0 0 0 0 0 0 0 0 2.2503 2.0601 0.4513 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5809 -1.8669 -1.9010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1157 -0.7603 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 -0.7708 1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8084 -1.2227 -0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 -1.7903 1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5547 0.6426 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.3476 0.9894 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9086 0.7502 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0364 1.9154 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3563 -1.1589 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4104 -0.9112 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1287 2.7935 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4265 -2.1004 -0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2845 -0.2465 2.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7353 -2.2103 1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6479 -0.2563 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2308 2.4340 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6049 -3.1638 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5216 -1.2304 -0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8621 -2.4747 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0073 4.1592 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8575 -2.4505 -0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3642 3.7979 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 4.6461 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0534 -3.4401 -0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8397 -2.4354 -1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7474 6.7885 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8336 0.1755 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6753 -1.5768 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7044 -0.5674 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 -2.2592 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 -1.6574 2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 -2.8141 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7626 -0.2151 0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0173 -0.1919 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1838 2.4384 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 -1.3356 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8307 -3.0009 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7163 -1.1924 2.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 0.0248 3.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2698 -1.9606 2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8201 -2.7334 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3597 0.5802 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2550 0.1716 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1072 1.7950 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8873 -4.0222 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0289 -3.5612 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4509 -0.7234 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0392 -1.5236 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5019 -2.1961 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4378 -3.1724 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9028 4.7664 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3449 4.1916 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 0.7804 3.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9497 -4.0190 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5753 -2.0764 -2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 7.8095 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4874 6.4891 -1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 6.8199 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 32 1 0 0 0 0 2 17 2 0 0 0 0 3 21 1 0 0 0 0 3 61 1 0 0 0 0 4 31 1 0 0 0 0 4 34 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 43 1 0 0 0 0 8 29 2 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 41 1 0 0 0 0 16 19 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 42 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 30 2 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 31 2 0 0 0 0 28 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > 71759804 > 1 > 1 32 34 37 54 23 14 55 43 53 6 27 11 40 57 19 58 56 29 46 50 47 44 33 36 20 59 2 7 61 22 42 38 41 60 30 49 3 25 26 16 13 48 18 9 15 17 35 5 21 12 24 52 51 4 28 31 39 45 8 10 > 35 1 -0.08 10 0.22 11 0.22 12 0.27 13 -0.16 14 0.45 15 -0.33 17 0.57 18 0.06 19 -0.15 2 -0.57 20 0.45 21 0.28 24 -0.15 28 -0.15 29 0.2 3 -0.68 30 -0.15 31 0.08 32 -0.11 33 0.08 34 0.28 4 -0.36 43 0.27 5 -0.51 52 0.15 59 0.15 6 -0.81 60 0.15 61 0.4 62 0.15 63 0.15 7 0.03 8 -0.57 9 0.16 > 8.4 > 14 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 29 32 33 rings 5 7 13 15 16 19 rings 6 16 19 24 28 30 31 rings 6 18 22 23 25 26 27 rings 6 6 9 12 13 14 15 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0446F7BC00000001 > 77.6762 > 71.228 > 10169797 241 17535762015836685307 10258939 38 18340197502387687114 10411042 1 18410577258064717511 10815517 723 18126861391400997393 11062273 19 18048595116919605917 11297750 10 18200586996201784154 11331351 85 18131067134893214137 11386260 185 18339063979076904909 11991303 11 17540821594283816356 12788726 201 18044379322707862339 12988421 55 16410078640186221866 13009979 54 17988373606830495995 131258 43 18199773447496111606 13540713 4 17985246510003971946 13590594 115 18337686213159988449 13617811 41 18337958991165476348 13673619 4 17845941736618431006 13690498 29 18199754635682247750 13782708 43 17916866820452118790 13785724 45 18411705387491674719 14068700 675 18261683571322537782 14114206 34 17677062226252918377 14556957 393 18046377200345331158 14918310 93 17775017794981755358 15081414 286 18338513148650955357 15198563 99 18267029353463909397 15420108 30 17477183395025530136 15444296 8 18269841926004226927 15664445 248 18267029534369759572 15775530 1 17984960641117513768 15876981 60 18189915122919579775 16087824 20 18049166558667521153 16090146 7 16470368844008832506 17492 89 18268996552388059579 1813 80 18412261731210791290 18365409 1 17903365800930953268 19301676 85 15893080120215532151 1979834 28 18199459046751470771 21049683 271 18272941535715275578 21365058 113 18339091453291717567 21639891 77 17913766112321192058 22182313 1 18057303025847099506 23559900 14 18337673130990603339 24180151 248 18342181055755276060 24771750 20 17612324351757139988 255183 451 18342462569054656127 3103668 31 18118965789780458661 3388396 114 17974044805942278100 4017518 198 17766004179310630572 4144715 1 18261958570110967003 4394409 98 17539436601319563884 5969126 39 18268431244201901630 6058803 2 17914626188349494383 6700243 42 17698195892396067182 70251023 43 18410860940818090378 9658208 31 17764294047433273392 > 666.02 13.14 7.68 1.59 10.21 17.34 -0.48 -22.26 3.27 -2.48 2.84 -1.97 -0.64 2.35 > 1441.287 > 370.7 > 2 5 10 $$$$