68737247 -OEChem-04232402433D 63 66 0 0 0 0 0 0 0999 V2000 -4.6278 -3.0105 0.7449 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6876 -1.4827 -2.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9398 1.2889 1.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 -1.2390 0.2504 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7641 -1.6374 1.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -1.8491 -1.2543 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6902 0.7261 -1.5116 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0357 -0.1108 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6877 -2.5834 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 -0.3163 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8175 -2.7424 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -1.0689 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1189 -1.8958 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0306 -0.7508 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 -0.0991 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2824 -0.1866 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6426 -0.2285 1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2853 0.0818 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1512 0.9091 -0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 -0.7019 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8947 -1.6448 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7735 1.4401 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5086 0.8597 1.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 -0.5371 -1.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4160 1.4894 -1.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6421 2.5359 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0142 1.0534 -1.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0929 0.7902 -0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2819 2.5777 -2.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8938 3.0999 -0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8814 1.5852 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7998 2.0022 2.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9525 1.6456 3.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4585 -0.0402 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5426 0.8436 0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0641 -3.3576 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -2.7362 -0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8866 0.4882 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7527 -0.2751 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 -2.7279 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3182 -3.7047 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6316 0.4979 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7970 -0.6032 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4526 -0.6604 2.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9076 0.8199 0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.2868 -2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9756 1.2516 2.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9488 1.0977 -2.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1314 2.9605 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0049 2.1121 -2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2219 0.4689 -2.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1276 -0.2791 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0766 1.0326 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1620 1.4859 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4782 3.0174 -2.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5677 3.9472 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8773 2.6589 0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9271 1.3162 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8056 3.0800 2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8522 1.7335 2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9687 0.5688 3.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9093 1.8969 2.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8760 2.1786 4.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 24 2 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 2 0 0 0 0 6 21 1 0 0 0 0 7 24 1 0 0 0 0 7 27 1 0 0 0 0 7 54 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 17 23 2 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 25 2 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 23 47 1 0 0 0 0 25 29 1 0 0 0 0 25 48 1 0 0 0 0 26 30 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 31 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 68737247 > 1.2 > 2 30 59 61 68 8 64 69 49 73 72 58 32 4 31 66 43 67 45 56 38 51 33 75 54 46 52 65 79 60 19 13 71 35 27 63 76 53 28 55 14 37 77 78 21 29 50 1 22 23 42 18 57 9 24 41 70 17 25 48 74 12 47 36 44 34 62 5 26 39 7 6 10 16 20 3 11 40 15 > 40 1 -0.57 10 0.3 11 0.3 12 0.41 13 0.54 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 20 0.09 21 0.16 23 -0.15 24 0.54 25 -0.15 26 -0.15 27 0.3 29 -0.15 3 -0.56 30 -0.15 31 0.28 32 0.28 4 -0.84 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 54 0.37 55 0.15 56 0.15 6 -0.62 7 -0.73 8 0.37 9 0.37 > 11.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 7 donor 3 4 6 12 cation 6 14 16 17 19 22 23 rings 6 19 22 25 26 29 30 rings 6 4 5 8 9 10 11 rings 6 6 12 15 18 20 21 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0418D8DF00000002 > 99.1202 > 45.698 > 10 15 16951141582312189033 10280341 67 18042115484723689653 10369192 42 18188783752184601279 10533779 1 17823126827925559853 10625338 131 18186241736218425228 10917259 128 18187072924033002904 11181472 205 17458072560738308572 11456790 92 16950281824011693900 11475781 23 18336275565247650894 11621639 307 18056767516704386561 11761917 87 13551462645540525264 13008946 282 17846494795915992714 131258 43 11815889085382508666 13782708 43 9511463277657277407 14040221 275 14129605594451686367 14429380 56 16773799212953359704 14444916 359 12612750212138649832 15183329 4 17274542006536036175 15274700 242 16225759723082414441 15350500 55 18271802441462768920 15419008 91 18201440324525111386 15510800 12 10735870656748124965 15979999 66 14620794890746859330 16067689 68 12468644902930704949 16991971 28 11167938078592910530 1754911 235 16486981696110804068 20982279 24 12540966358131281168 21033648 29 17749404624453020183 21130935 74 14852177307596724368 21756936 100 17240774991009015211 21772523 7 17489009536051899760 21792965 106 18191302676445438561 23389318 12 14979953688359488592 23559900 14 18130515209667005507 25025965 108 8790041736202897821 2835820 25 18260540135169609712 306946 40 18131625704170053768 393628 179 18272646844269965024 397638 5 18409441493245334416 3991529 202 17313371281356766474 4093350 32 17385725777714954234 4330586 98 15840973594755109301 4403749 210 18131069393708941166 44249763 50 18335704953325689967 49967989 163 14405180690572841701 5718773 13 11527075917382555341 57634706 306 17489304248628596246 6289498 60 18186809092887569188 636775 8 10592046860411909380 9896288 288 9222966837652468559 999808 66 9367342605366912383 > 641.59 32.61 3.1 2.48 44.69 0.23 -0.75 -32.87 -8.39 -4.46 -0.16 5.29 -1.03 6.27 > 1369.057 > 354.9 > 2 5 10 $$$$