18356376 -OEChem-04252407063D 78 83 0 0 0 0 0 0 0999 V2000 9.5719 -1.8249 0.6264 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8192 -1.9031 2.6589 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4955 -0.0121 1.8250 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0320 1.3452 -3.4807 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4859 -0.4416 0.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1363 0.8179 0.6331 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6327 -1.9435 0.0967 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0553 1.2964 -1.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7646 0.9532 -1.7593 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5028 2.1220 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 3.1506 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7496 2.5119 1.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7743 3.7192 2.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5667 3.3292 1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6620 2.7041 2.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 2.0435 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8628 0.4158 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1322 -0.1976 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5776 -0.9213 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7887 -1.5560 1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6994 3.8469 3.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1766 1.7058 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9442 2.3099 -2.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9747 -3.2880 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2783 1.6343 -1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0459 2.2385 -3.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 1.9007 -2.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0958 -4.1337 1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1936 -3.7826 -1.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4357 -5.4741 0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5334 -5.1229 -1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0862 1.1777 -2.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6544 -5.9688 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 0.8025 -1.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4808 -0.0232 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5067 1.2235 -2.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 -0.3176 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9613 0.1872 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0248 -1.0839 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2472 -0.0896 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4217 -0.8556 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3142 -1.3506 1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7976 -1.1453 1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1811 4.1281 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2727 2.9861 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9445 1.8440 2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2444 3.4744 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3125 4.7003 2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3015 4.1122 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1375 2.4098 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0929 1.7404 3.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0556 3.0476 3.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2056 0.2587 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6536 1.1098 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 0.0202 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4069 -0.3683 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3808 -0.8092 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0506 -1.2086 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9938 -2.2953 1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3941 -1.5033 2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4762 4.5967 3.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1378 4.1564 4.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1935 2.8959 4.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 1.4764 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9689 2.5773 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3852 2.4461 -4.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 1.8656 -3.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9465 -3.7798 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0900 -3.1433 -2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2852 1.1349 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5330 -6.1324 1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7008 -5.5090 -2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9191 -7.0124 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5255 1.8313 -3.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5597 1.3189 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1754 -1.4783 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1158 0.2931 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4361 -1.9478 2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 43 1 0 0 0 0 3 43 1 0 0 0 0 4 32 2 0 0 0 0 5 35 2 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 32 1 0 0 0 0 8 70 1 0 0 0 0 9 36 1 0 0 0 0 9 38 1 0 0 0 0 9 75 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 15 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 25 1 0 0 0 0 22 64 1 0 0 0 0 23 26 2 0 0 0 0 23 65 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 28 30 1 0 0 0 0 28 68 1 0 0 0 0 29 31 2 0 0 0 0 29 69 1 0 0 0 0 30 33 2 0 0 0 0 30 71 1 0 0 0 0 31 33 1 0 0 0 0 31 72 1 0 0 0 0 32 34 1 0 0 0 0 33 73 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 1 0 0 0 0 36 74 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 42 2 0 0 0 0 39 76 1 0 0 0 0 40 41 2 0 0 0 0 40 77 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 42 78 1 0 0 0 0 M END > 18356376 > 1.2 > 3 7 64 65 57 11 40 42 34 38 26 33 58 45 20 66 52 35 51 31 50 62 37 61 29 49 21 36 63 43 23 47 6 10 28 32 22 8 44 41 9 56 59 46 24 53 54 2 15 25 48 60 12 18 14 1 55 5 4 16 27 30 39 19 13 17 > 52 1 -0.34 10 0.41 16 -0.14 17 0.27 18 0.27 19 0.37 2 -0.34 20 0.37 22 -0.15 23 -0.15 24 0.1 25 0.12 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 0.62 33 -0.15 34 0.03 35 0.47 36 -0.05 37 0.09 38 0.1 39 -0.15 4 -0.57 40 -0.15 41 -0.14 42 -0.15 43 1.16 5 -0.57 6 -0.81 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.84 70 0.37 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 8 -0.55 9 -0.6 > 9.4 > 13 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 8 donor 1 9 cation 1 9 donor 6 10 11 12 13 14 15 rings 6 16 22 23 25 26 27 rings 6 24 28 29 30 31 33 rings 6 37 38 39 40 41 42 rings 6 6 7 17 18 19 20 rings 6 9 34 35 36 37 38 rings > 43 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0118189800000003 > 152.89 > 66.001 > 10622 236 18115873086788173583 11607047 403 17689993857586058576 11607047 74 16754659687447909089 11621639 183 17417256403212519488 12218070 45 18408320003932950782 12559416 138 17677910091536627074 131258 38 17114943847678947407 13560911 23 18273500069767629304 14004919 189 18114757022599162123 14068700 675 18267308814902583359 14344974 204 18408322207536445542 14395042 24 18337410313857962995 14856354 85 18343303626181801557 15264996 74 18115289121496222567 15289351 153 12175324883585935670 16067689 68 18337949001040176538 16993427 108 18123752212977955087 17324776 126 18047182231135076271 18603816 31 18113612370638082557 19303781 99 17312822701382948918 19304152 47 17060334093954798836 19315092 285 18123479529461513933 21033648 29 16845016693111828676 21647283 7 17632286875224609400 21814621 53 17417542298237305518 25025965 108 17241866741493790002 3504750 166 18114740439118690860 397830 11 18336814373970758952 45377200 153 18410303497793873966 4616759 239 18059856134421948337 4756088 132 16884668257197794882 4760202 70 17969507190368679316 5080951 261 18340476795125119285 57527293 21 18041576792244286116 6058803 2 18046656613817685541 6289498 60 15625067912916664226 6636798 310 18342454897841872159 6691757 9 18341618067115585113 6695519 79 15841285799832413631 6697151 62 15936683865708012228 9555976 147 18341620303869964576 > 831.44 25.25 6.76 3.36 66.15 9.66 0.09 18.74 -16.44 -23.92 -2.22 0.01 -3.51 -7.67 > 1824.57 > 447.9 > 2 5 10 $$$$