190851 -OEChem-05112402503D 54 57 0 1 0 0 0 0 0999 V2000 4.3748 4.4059 -0.3972 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6439 -4.9175 0.1535 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.0102 -0.6791 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5760 -0.2006 2.4775 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5826 1.8008 1.8808 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9633 0.2335 -1.0078 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.2527 -0.8273 -0.2687 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0092 0.5754 -2.0760 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1524 -0.1525 0.5856 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6459 -1.7099 -1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4677 -0.7722 -2.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 1.4488 -1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 0.7788 -0.2199 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2589 -0.2024 -1.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7875 0.6067 1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9395 0.0083 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 1.1952 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 -1.3187 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2238 0.4384 3.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 1.7168 1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2549 -1.7947 1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0396 1.7255 -1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 -2.0244 -0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3664 2.8083 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9261 -3.0172 1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 2.8168 -1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 -3.2468 -0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5556 3.3582 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9999 -3.7433 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9275 -1.4126 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4711 1.1443 -2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5542 -0.9434 1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3362 -2.5179 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 -2.1768 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.7187 -2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 -1.1442 -3.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 1.7267 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 2.3788 -1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8343 1.6036 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 -1.0673 -2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7397 0.6169 -2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9254 -0.4586 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 0.0797 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4800 0.8445 4.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8195 -0.3126 4.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8909 1.2283 3.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 1.3016 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 -1.2427 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5421 1.3129 -2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2837 -1.6536 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 3.2308 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 -3.4047 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0418 3.2437 -2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 -3.8115 -1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 15 1 0 0 0 0 4 19 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 22 26 2 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 25 29 2 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 M END > 190851 > 0.8 > 1 35 26 12 40 32 16 39 36 31 34 22 20 33 38 37 27 23 3 25 24 28 19 30 10 9 15 17 14 29 18 6 21 13 8 5 7 11 4 2 > 34 1 -0.19 13 0.28 14 0.27 15 0.66 16 0.57 17 -0.14 18 -0.14 19 0.28 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.19 29 0.19 3 -0.56 4 -0.43 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.81 7 0.27 8 0.27 9 0.06 > 7.2 > 6 1 3 acceptor 1 5 acceptor 1 6 cation 6 17 20 22 24 26 28 rings 6 18 21 23 25 27 29 rings 8 6 7 8 9 10 11 12 13 rings > 29 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0002E98300000001 > 79.735 > 30.447 > 10369192 42 17534655846808620460 11477941 20 17764327050684935846 11488393 25 18187369805505154218 11578080 2 17386586668821568613 121448 382 17909823576618328068 12160290 23 17399242335857662258 12363563 72 18047178653563630774 12549972 3 17676773054900612913 12553582 1 18053391998193838878 12633046 712 17753351793559900627 12633257 1 16484427370942217530 12707595 3 18116152160313981202 12788726 201 16964061706441039210 133893 2 18411415094604239946 13681431 1 18265327314317883858 13911987 19 18046621488794267509 14955137 171 17911269159615563318 15219462 58 18046945707791234417 15842332 3 17917997161470345723 17974551 9 17684130956680801937 1813 80 18055073164484055006 19319366 153 18056224528814139761 20101258 96 17834397818214939290 20739085 24 18057317297902539902 21033648 29 17903902693597740604 21796203 349 17979106840953551154 22182313 1 17458355151879040291 23557571 272 16443072728892670057 23559900 14 18190441810379828303 244849 19 17822297855801467417 25147074 1 17918278627867690785 27425 322 17769684171065330817 312423 11 17918279740259010511 3380486 145 17622161265583785911 376196 1 17101102975769383285 469060 322 17609780064923440307 59554788 248 17460883044622123588 59755656 520 17980219778849287512 6049 1 17531260413215047185 633830 44 17985851412707966228 6691757 9 17980474883212409928 70251023 43 18264480694638611443 7615 1 17917990547210147385 81228 2 17256804491392996752 9981440 41 17898828378604729573 > 559.67 8.84 4.85 2.54 4.88 2.17 1.59 -1.63 0.67 -11.12 -0.29 3.99 -0.37 -1.45 > 1214.687 > 308.2 > 2 5 10 $$$$