60178509 -OEChem-05052416413D 43 46 0 0 0 0 0 0 0999 V2000 -0.7082 1.3760 0.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0160 1.4359 -0.5739 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4938 1.1720 -0.1082 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4410 -0.8505 -0.0621 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2266 0.6801 0.5006 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1090 -1.2715 -0.0933 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7912 0.7115 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6327 0.1479 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7463 -0.6535 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3781 -0.9950 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1591 -0.1359 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2114 0.2831 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 -1.0058 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7360 -1.3482 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9887 1.3921 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0974 2.5416 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 0.0758 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9545 -1.3770 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3684 -0.0430 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 -2.2345 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9033 -2.4241 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1746 0.6541 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1601 -0.7094 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7009 0.5531 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2948 2.0251 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9970 -1.9770 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0186 2.4531 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9136 3.0968 -0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2503 2.5447 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8319 3.0050 0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0502 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9576 -2.4400 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9524 -1.6826 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1753 1.6448 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 -3.0664 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3205 -3.3826 -0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1226 1.1526 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0951 -1.2621 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7229 1.1058 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4553 -0.2410 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4871 2.6882 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0731 1.2560 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3233 2.6184 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 16 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 33 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 5 34 1 0 0 0 0 6 14 1 0 0 0 0 6 19 2 0 0 0 0 7 9 1 0 0 0 0 7 15 2 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 18 2 0 0 0 0 10 26 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 23 1 0 0 0 0 18 32 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 60178509 > 0.8 > 1 10 18 16 15 19 12 8 20 4 7 14 26 17 22 3 23 25 2 5 13 21 9 24 11 6 > 34 1 -0.57 10 -0.15 11 -0.15 12 0.71 13 0.12 14 0.23 15 -0.15 16 0.26 17 -0.15 18 -0.15 19 0.01 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.46 25 0.28 26 0.15 27 0.15 3 0.05 31 0.15 32 0.15 33 0.37 34 0.27 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.55 5 0.03 6 -0.57 7 -0.15 8 -0.24 > 5 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 5 donor 3 5 6 19 cation 5 3 7 8 9 10 rings 5 5 6 11 14 19 rings 6 11 13 14 17 20 21 rings 6 7 9 15 18 22 23 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0396404D00000001 > 60.1498 > 50.945 > 10 15 18334292093805582346 10050765 1 18123753050084412928 10411042 1 17907861700985195326 10595046 47 18411136896624279267 10835480 77 18338229367767462869 10968037 39 18412261736344138591 11315181 36 18342459245187266601 11719270 70 18271519815351277602 12236239 1 17967811626345786091 12516196 113 18130785646962659593 12592606 108 8934999261242259000 12730499 353 18131070420590811094 12838862 33 18271228500772874808 13402501 40 18412824677433552715 14123256 10 18202002140106162608 14251764 18 17967250918708093588 14461889 52 18408884053171127474 1454969 45 18413106190574157444 14840074 17 17203322291565784917 14856354 85 15913324724243409037 14933364 13 18412826884482175416 15537594 2 17203318996851212599 15840311 113 17967818289137976572 15927050 60 17553475182224072600 15961568 22 18260268542738996452 16989713 51 17701534241532069255 17093844 174 17458345239564000001 18335252 98 18410859875956370691 18608769 82 18341328984923345218 19489759 90 17748827389237347235 19611394 137 18042417999947981410 21049683 271 18343301504758250929 21267235 1 18272375230495662358 21365058 27 16343989125906094559 220451 1 16558744599209362495 22224240 67 17458060482731355850 23559900 14 18411692210711716257 23569943 247 12966590607182110300 3004659 81 18334858264467907035 335352 9 18411411814457391213 34797466 226 17989492905145556150 350125 39 18411980277835504384 3545911 37 18342737407689215347 4073 2 18260553324677007603 4325135 7 18411418427272015069 45377200 153 15984817207479702271 5104073 3 18198902509300546467 5486654 2 18202283623752097962 5758199 1 18272371988090571298 59682541 35 18337391646632076523 67856867 119 18115031912932071797 > 482.83 22.25 2.19 0.7 10.53 0.07 0 8.22 -1.49 1.23 -0.4 0.15 0.02 0.38 > 1071.12 > 262.5 > 2 5 10 $$$$