70041360 -OEChem-04162417593D 38 41 0 0 0 0 0 0 0999 V2000 -0.3079 2.3137 -0.1448 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7485 0.5366 -0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5907 0.2119 1.1289 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3054 -1.1767 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 0.2081 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.8922 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 -1.7127 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0895 -1.0152 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4862 -0.6492 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0835 0.3961 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2475 1.0939 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9723 -3.1454 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3624 1.7939 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9082 -0.5496 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 1.0522 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7024 1.8798 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4918 0.6625 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5670 0.5237 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 -0.1427 -1.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3274 0.6736 0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 -0.6320 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1142 -0.4305 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 -2.1407 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 -2.8328 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 -1.5185 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9153 -0.9575 1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1103 -3.4872 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8996 -3.3342 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1930 -3.7604 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7386 2.6775 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5138 -1.4495 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 2.0653 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2127 2.8352 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5720 0.7594 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5873 -0.2881 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9376 1.1841 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -1.1548 -1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1285 -0.7928 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 20 1 0 0 0 0 3 22 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 3 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 16 2 0 0 0 0 13 30 1 0 0 0 0 14 17 2 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 70041360 > 0.6 > 1 4 2 3 > 31 1 -0.57 10 -0.12 11 0.64 12 0.18 13 -0.18 14 -0.11 15 -0.18 16 -0.15 17 -0.15 18 0.03 19 -0.15 2 0.33 20 0.16 21 -0.15 22 0.16 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.18 5 -0.24 6 0.18 7 -0.18 8 0.14 9 -0.2 > 1.4 > 7 1 1 acceptor 1 2 cation 1 3 acceptor 5 2 4 5 7 9 rings 6 2 9 13 14 16 17 rings 6 3 18 19 20 21 22 rings 6 4 5 6 8 10 11 rings > 22 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 042CBF1000000001 > 55.6228 > 35.705 > 10062212 137 18187080693322340642 10411042 1 17977666747383890603 11405975 8 18411419557107195072 11524674 6 17489866029549482934 11578080 2 13541371288722902193 11646440 116 18272943721405282481 11796584 16 18341897385892151342 12011746 2 18409162208696689533 12236239 1 17676206875184226868 12390115 104 18199476467888338057 12403814 3 17313099731479770421 12616971 3 17022900164462637662 12838862 33 18337654344819409749 13140716 1 18337670944219091033 13533116 47 13829857873017378828 13544592 145 18201725037696257734 13583140 156 15840979091891130830 13675066 3 18131069385249926458 13760787 5 16660361506771400974 13862211 1 18408600379080918131 14386348 63 18131637781353774142 14573314 32 18131072610649183004 14790565 3 18194124019065926217 15042514 8 18265057023721517811 15099037 51 18410295813020603940 15131766 46 15865781926698527215 15183329 4 18409169887539077926 15196674 1 18337673134694168060 15788980 27 18261114088470222256 1601671 61 18335137566233136436 17492 89 18049445038917331159 17804303 29 18339363066991763625 17844677 252 18338523044361003136 1813 80 17022905623281766382 19141452 34 18060137682191602174 19489759 90 18273495663199047121 200 152 16128658526717637128 20645477 70 16773804662791884324 21065201 7 18411695517551489666 21267235 1 18336553802230222963 21279426 13 18197782094003344620 2215653 11 18060424586497325654 22182313 1 18128560248081503623 23175994 123 17346885567221433177 23402539 116 18343014506115175292 23536379 177 16271928186004135361 23557571 272 18271536337662353254 23559900 14 18272089422624885296 3004659 81 18261117374832490452 335352 9 18409730681867322757 3545911 37 18412265021276825203 4015057 19 17560220535979235929 4073 2 18188493592435962482 4214541 1 18411138047501603509 5104073 3 18338801246324689072 5385378 56 18267593407630191483 542803 24 17240204326597757220 559249 180 18335136470990134762 59755656 215 18340491063022241958 59755656 520 16805044021172198675 6138700 20 18337676309002417822 633830 44 17531532082945022782 67856867 119 18189619530887208660 7226269 152 18273497849226988713 9709674 26 18122065561728859810 > 436.92 13.39 2.24 0.85 10.45 0.86 0.03 -1.15 0.37 -2.96 0 1.1 0.02 0.4 > 974.487 > 231.1 > 2 5 10 $$$$