9890863 -OEChem-05032421103D 55 57 0 1 0 0 0 0 0999 V2000 -0.8321 -1.2343 2.2849 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6024 2.7254 -0.9837 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0379 1.0809 -2.2802 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7901 0.6764 -0.2804 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3149 -1.0732 -2.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4251 -2.9154 -0.6557 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0989 5.1389 0.9556 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0948 -0.7769 0.0849 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8111 -0.9296 -0.0813 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0832 4.1187 1.4851 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 -0.9917 -0.7759 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7945 0.4233 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 0.4936 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 -1.7276 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -1.0437 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5871 1.5569 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2372 -1.6050 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4555 -0.6798 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 1.6835 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0538 2.7665 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 2.8287 0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9719 1.5127 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 -1.7543 1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 -2.0356 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9697 -2.3300 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7900 -0.5815 -1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 4.1019 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2752 -2.3328 2.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4338 -2.6139 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3590 -2.5885 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6442 0.8689 -1.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3931 -2.7626 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4539 -2.1152 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6346 -0.5170 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3102 0.3792 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2403 -1.2421 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 1.6749 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 3.6684 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7468 -0.4219 -2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4369 -1.9353 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7622 -3.0208 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 -2.5880 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8092 -0.6735 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7095 -1.2343 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2593 -2.4556 3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3053 -2.9471 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1237 -2.6251 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6454 -1.8367 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 -3.5642 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7766 1.0296 -2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5791 1.5438 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5237 1.1684 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2322 -3.2125 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4735 4.9940 1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7076 3.3256 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 11 1 0 0 0 0 5 39 1 0 0 0 0 6 14 2 0 0 0 0 7 27 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 18 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 19 2 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 27 1 0 0 0 0 23 28 2 0 0 0 0 24 29 1 0 0 0 0 24 40 1 0 0 0 0 25 30 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 31 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 28 32 1 0 0 0 0 28 45 1 0 0 0 0 29 32 2 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 9890863 > 1 > 1 13 4 14 6 23 11 25 17 7 12 19 5 16 2 24 22 20 10 3 21 18 9 15 8 > 39 1 -0.18 10 -0.8 11 0.63 12 -0.14 13 0.12 14 0.57 15 0.3 16 -0.14 17 -0.14 18 0.27 19 -0.15 2 -0.34 20 -0.15 21 0.09 22 1.16 23 0.18 24 -0.15 25 0.27 26 0.27 27 0.54 28 -0.15 29 -0.15 3 -0.34 32 -0.15 37 0.15 38 0.15 39 0.4 4 -0.34 40 0.15 45 0.15 46 0.15 5 -0.68 53 0.15 54 0.37 55 0.37 6 -0.57 7 -0.57 8 -0.48 9 -0.81 > 8.4 > 9 1 10 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 9 cation 5 8 11 12 13 14 rings 6 12 13 16 19 20 21 rings 6 17 23 24 28 29 32 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0096EC2F00000001 > 86.68 > 45.758 > 10411042 1 18412820313224904278 10675989 125 16821640844436207877 10906281 52 18127702525985175541 1100329 8 18339360764726236993 12293681 160 17835781028979891829 12293681 4 18267303127664295937 12788726 201 18050556357620661832 13140716 1 18411702062849598552 13540713 4 18191849314460754789 14363568 33 18123199153848218216 14713325 29 18197502822719805714 14787075 74 18262794043806728773 14955137 171 18270977815809631822 15927050 60 17406559581319281758 16945 1 18196916808865442117 17980427 23 17773345437658972019 1813 80 18059029374861187446 20101258 96 18342181063796441544 21049683 271 17901687160370779982 22182313 1 18266441286557687716 229495 10 17912920875420382777 23419403 2 18117263960296332871 23559900 14 17896034524185548407 2748010 2 18266441278273585045 3380486 145 18267605536681171619 350125 39 18337397140201339301 394222 165 16956465249229487185 4058900 60 17685492053434379277 469060 322 18271825509590224002 5104073 3 18261107453416033690 5171179 24 18268705176988914265 70251023 43 18195511809141774615 7226269 152 18193548974505503432 9981440 41 18053658071475789682 > 606.04 10.21 5.2 1.7 14.97 6.5 0.1 -9.42 -1.36 -0.12 2.3 -0.75 -0.08 1.31 > 1308.841 > 336.4 > 2 5 10 $$$$