60622848 -OEChem-04252404523D 55 58 0 0 0 0 0 0 0999 V2000 2.5281 -2.7664 1.7067 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4612 4.7000 0.5759 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2348 -0.1901 1.8827 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3362 2.0968 -1.2653 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3791 0.9220 -0.7609 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0622 -0.4386 0.4781 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0123 -2.9698 -1.4581 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4138 -1.1775 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6657 -1.0816 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3929 -2.3589 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9158 0.5272 1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7598 -0.7256 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9688 -1.7604 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 1.9046 0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4201 -1.9644 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1011 -3.8634 -1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 -3.7027 -2.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6614 2.6775 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8023 2.4116 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5661 -1.5126 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8358 -0.9080 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8308 -2.8835 1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1074 0.8891 -0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 0.3520 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2740 0.2183 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5449 3.9575 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6858 3.6916 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0277 -1.5935 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2676 -1.0268 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 4.4645 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7777 2.1111 -1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3644 -0.3785 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8994 -1.2726 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7360 -3.0612 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1692 -2.0820 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6236 0.5675 2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9544 0.1762 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 -2.7141 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9231 -1.4224 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5811 -4.3043 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7509 -4.6766 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8810 -3.3081 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 -4.4991 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4921 -4.1611 -3.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2407 -3.0410 -2.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8677 2.3064 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6870 1.8205 -0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -3.5954 2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9662 0.9045 -0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4738 4.0865 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0539 -2.5856 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1893 -1.5539 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4660 5.4610 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1384 2.9800 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0937 2.2122 -2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 26 1 0 0 0 0 3 12 2 0 0 0 0 4 23 1 0 0 0 0 4 31 1 0 0 0 0 5 25 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 20 2 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 22 2 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 26 1 0 0 0 0 18 46 1 0 0 0 0 19 27 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 21 24 2 0 0 0 0 21 28 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 49 1 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 27 30 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 60622848 > 1.6 > 1 52 28 61 65 88 26 91 7 62 56 46 74 25 75 49 43 30 92 53 73 34 71 64 19 20 89 36 12 59 3 21 72 70 40 41 18 55 67 83 90 31 14 5 82 93 15 51 16 32 23 8 45 81 42 86 17 77 54 85 68 76 63 78 11 29 35 37 22 58 47 66 48 13 10 33 9 2 87 6 79 84 38 44 24 69 50 60 80 4 57 39 27 > 39 1 -0.08 10 0.27 11 0.44 12 0.57 13 0.24 14 -0.14 15 0.05 16 0.27 17 0.27 18 -0.15 19 -0.15 2 -0.19 20 0.33 21 0.05 22 -0.11 23 0.08 24 -0.15 25 0.08 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.56 4 -0.36 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.66 7 -0.81 8 -0.57 9 0.3 > 9.6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 acceptor 5 1 8 15 20 22 rings 5 4 5 23 25 31 rings 6 14 18 19 26 27 30 rings 6 21 23 24 25 28 29 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 039D080000000001 > 73.261 > 45.828 > 10595046 47 18409164428725951930 10670039 82 18411138069540812648 11101153 10 18263365943944571589 11315621 246 17916584383434370023 11477941 20 18271236239755088885 11513181 2 17766275371596512549 12107183 9 17829883244666930106 12422481 6 16588598495845097620 12788726 201 18337940252139404395 13673619 4 17059495287243284475 13690498 29 18201152247899375911 14114206 34 18055604413490106591 14114211 80 17841158753832319617 14202776 33 18343863346430333215 14556957 393 18337107964480052023 14767858 380 18265328585112180806 14784336 7 18048599523181050901 14790565 3 18260839185368604360 15538507 32 18051695739293079231 15575132 122 18411423890491598793 15705408 1 17618755383021105063 15876981 60 18408606989478874629 16708801 149 18040441005792089032 16992828 155 18261391084039572565 19427546 20 18411978062307580495 20101258 96 18338797918648317371 20511986 3 17896316922221635249 21033648 29 15213014925488221067 21049683 271 18044652238722223671 21120745 212 18413106191444465251 21796203 349 17978813508221411395 22122407 14 18042415629648182416 23516275 100 17837200846753681736 245318 6 17678485020301380932 249057 25 18187348923174195242 255183 451 17769078383888932199 2838139 119 18334020497454196970 3388396 114 17976826702655613725 44249763 50 18058713763252000936 5486654 36 10231746795388492875 550186 72 18410013268966483513 563151 97 18334013869671488234 6036956 94 18189909607956088508 6058803 2 18190445074671862555 6371009 1 18187641474950416772 6608658 132 18339080492139539158 6700243 42 17773059590120496863 6898599 12 18339637837793537781 7237137 82 18202001040673909619 7808743 9 18340204068732617315 > 601.99 17.74 6.21 1.49 23.1 4.02 -0.12 3.38 -7.57 -11.82 -1.35 -0.56 -1.02 -4.95 > 1285.585 > 340.4 > 2 5 10 $$$$