56051575 -OEChem-04262411503D 51 53 0 1 0 0 0 0 0999 V2000 6.2571 1.4589 0.7919 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1471 1.2296 0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 -1.4824 -0.8973 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -1.5741 -0.1931 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.4845 -1.6307 0.9348 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4924 -2.2312 -0.3378 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3901 -3.3598 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 -1.3941 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7041 -2.6491 -1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6867 -2.7242 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 -0.8149 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0640 -1.0543 -0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 0.1928 1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5427 -1.0905 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2427 0.0445 0.9443 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2014 -0.2864 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9915 0.9608 1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1651 0.7213 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7157 -0.2666 1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8846 1.6818 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0094 2.0179 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4767 1.8065 -1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3184 2.6030 -0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7264 2.4784 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 2.2672 -1.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 3.0956 -1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 -1.6274 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -3.8580 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5536 -4.1171 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5631 -1.7593 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1616 -0.3507 0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 -3.3596 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6837 -2.2318 -2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3681 -3.2994 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 -3.3794 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2485 -1.2374 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1343 -1.8221 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9650 0.4084 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7984 0.2046 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1151 -0.4709 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9644 1.7449 2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2368 -0.3831 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2091 0.5547 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8473 -1.1887 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3141 1.9415 1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1540 1.5451 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0558 2.7372 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 2.3596 -2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6382 2.3021 -1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 3.9564 -1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5897 3.4144 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 14 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 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 12 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 56051575 > 1.2 > 1 24 37 82 3 42 95 51 75 12 57 65 77 87 18 60 2 89 61 16 71 85 23 5 33 55 50 6 48 35 86 32 96 88 30 13 81 47 53 28 73 10 52 49 46 67 90 4 19 56 62 36 97 70 39 91 22 84 11 26 94 83 21 29 44 63 66 9 20 41 31 92 68 93 43 7 27 79 58 8 74 15 72 78 59 25 64 40 69 76 80 34 17 38 14 45 54 > 32 1 -0.19 10 0.3 11 0.1 12 -0.15 13 -0.15 14 0.57 15 0.34 16 -0.15 17 -0.15 18 0.19 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.14 3 -0.57 36 0.37 37 0.15 38 0.15 4 -0.84 40 0.15 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.73 8 0.37 9 0.37 > 8 > 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 5 4 6 7 8 9 rings 6 11 12 13 16 17 18 rings 6 20 21 22 23 24 25 rings > 26 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 0357477700000001 > 76.6063 > 35.523 > 10006869 2 18264761057139840091 10498660 4 18263360300336328660 10670039 82 18261691306880293998 10675989 125 14237141658522860319 11014199 57 17619062180808870342 11112241 14 17631428198886191737 11513181 2 18057616566759525022 11595378 159 17821720607580229418 12422481 6 18263381307485786001 12596602 18 16298677156561434226 13140716 1 18120098535505987435 13402501 40 18412265025471410057 14081887 123 18339641131421504493 14279260 333 17130156300082445134 14466204 15 17687741645540253634 14840074 17 18187940528574324021 17357779 13 18268132309755429455 17492 54 18117251754030783325 18336668 15 18041560342276597933 20600515 1 17676501561211776263 21033648 29 17988357195475972274 21623110 236 18411423942005332960 23536364 44 17337897932255402094 23559900 14 17835234550051756410 238 59 17545857361833874452 350125 39 18339646621123399422 3524813 1 18272930518406594162 392239 28 18272932713208793840 469060 322 17313097570742046398 5282940 2 17610073621342669588 574716 61 14404604584934145330 6287921 2 18271255931953177172 6442390 28 18341613698843597310 > 506.09 10.75 3.97 1.34 5.97 0.32 0.19 -1.28 -3.51 -0.78 1.31 -0.21 -0.4 1.28 > 1072.348 > 286 > 2 5 10 $$$$