60506254 -OEChem-04262423423D 61 64 0 0 0 0 0 0 0999 V2000 -5.7545 -3.8489 -0.8667 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.6004 -3.9769 0.2757 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8300 2.2548 1.5879 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8700 -1.9483 -0.3456 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 2.0260 -0.4043 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3222 -1.7784 -1.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 2.6647 0.0735 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2837 0.3163 -1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 -0.2344 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4555 1.8071 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 0.6205 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 2.5889 -1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5281 -0.4899 -0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1142 -0.6597 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 -1.1893 -1.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1763 2.8177 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2379 -1.4721 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1531 -1.3619 -3.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7957 -0.1988 1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 2.5514 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0621 -1.8483 1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6111 -0.5670 2.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7263 -1.3792 2.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5793 2.4255 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0169 3.0124 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4538 1.2639 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8246 1.4509 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8950 -0.0029 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6367 0.3715 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7070 -1.0824 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0778 -0.8952 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4737 -3.2379 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 0.2436 -2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1747 -0.2713 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 -1.2668 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2799 2.2266 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 1.9560 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0395 0.2046 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5555 0.5274 -1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 2.5929 -2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 3.6298 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5639 2.6010 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 3.8921 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0420 -2.3555 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1957 -0.3921 -3.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9468 -1.9911 -3.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1939 -1.8322 -3.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9344 0.4347 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9306 -2.4805 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3703 -0.2147 3.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3458 -1.6531 3.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1610 3.3512 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1491 2.2353 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0150 3.4574 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3533 3.7436 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0448 2.1051 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2739 2.4320 0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 -0.1635 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7038 0.5233 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 -2.0464 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9263 -3.2408 1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 20 2 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 44 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 1 0 0 0 0 14 19 2 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 21 2 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 28 30 2 0 0 0 0 28 58 1 0 0 0 0 29 31 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 32 61 1 0 0 0 0 M END > 60506254 > 1.2 > 1 20 91 110 22 7 23 75 93 51 62 3 27 59 74 89 81 83 4 15 61 31 77 65 2 29 63 68 86 21 60 100 69 30 82 66 17 72 55 103 10 80 25 8 19 38 111 49 105 106 87 84 85 47 70 67 16 97 88 108 39 42 12 35 109 33 73 11 79 90 112 52 6 44 32 113 102 56 99 34 36 71 104 92 43 28 14 40 76 58 37 96 9 5 101 26 64 45 50 41 57 24 98 48 107 78 53 94 18 95 13 54 46 > 38 1 -0.34 11 0.27 12 0.27 13 -0.18 15 -0.33 16 0.33 17 -0.15 18 0.18 19 -0.15 2 -0.34 20 0.57 21 -0.15 22 -0.15 23 -0.15 24 0.44 25 0.3 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.96 4 -0.36 44 0.27 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 57 0.15 58 0.15 59 0.15 6 0.03 60 0.15 7 -0.66 8 0.18 > 9.2 > 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 5 6 13 14 15 17 rings 6 14 17 19 21 22 23 rings 6 26 27 28 29 30 31 rings 6 5 8 9 10 11 12 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 039B408E00000001 > 72.7084 > 45.763 > 10622 236 18336827614995723413 10721379 63 8430328939633462596 10939801 23 18270681004058803172 11136131 41 17689992762327174225 11443803 9 18336844082686781836 11607047 403 17909538803054727544 1200032 147 13542456606132552248 12717326 120 18413113857835319886 12758862 56 18412553115885174009 1361 4 18338521966361141589 13627167 48 11963657877655970079 13761468 95 16661755554947267541 13782708 43 18334576849889751029 14068700 675 18334576828204145049 14295343 760 18271805756513305850 15001296 14 18114744940170102416 15183329 4 17967821530529665154 15188451 53 18410851023749185856 15230672 131 18334012784157137267 15510800 12 18273213115007871063 15519825 34 18335967711014234162 15684393 108 17096105695810906815 17857418 61 17968099681444723616 19301676 85 17979071910744785423 19303781 99 18339352098052030711 19304671 126 13551469289005703935 19841028 212 18263647424018180771 20028762 73 18411141307777764526 20691028 202 10087649191024804409 21315759 148 17560803161293397096 21585480 29 16916489471527842431 21585483 132 18040706000372689323 21814621 53 17130995243826835064 22061861 79 14562824213861367120 23522609 53 17317925406442486612 23569914 152 12325890871162476496 255183 313 17131821071327179309 2747138 104 17703509909323586008 3004659 81 18334022682838579404 312425 54 17702110170438165577 3383291 50 18342739629031904291 397830 11 18201991119579290864 4015057 19 15575581075771658668 406291 66 18334856156193008795 42767 46 18186513306736892274 4408954 87 17418083352121171438 4756326 101 15840444571476288681 50009960 94 18127114480870205359 50742298 180 18339360893496764767 5085150 59 18340200787720474775 5718773 13 18410291441313407271 5874358 3 17313928754847298114 59682541 52 15357699673946381320 6058803 2 18192739888989614469 636783 164 17631755811572806211 96874 4 18114174220647366026 9980921 52 16879887683502512490 > 617.32 23.52 4.08 2.12 10.04 1.39 0.07 23.59 4.28 8.74 -0.64 -5.92 0.61 -1.78 > 1323.278 > 344.3 > 2 5 10 $$$$