53308661 -OEChem-03282422373D 52 55 0 0 0 0 0 0 0999 V2000 -5.6569 -1.3426 -1.7468 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3473 -0.0747 0.0589 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1169 -0.2375 0.1939 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2579 0.2385 -0.2456 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0419 -0.3640 1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4654 -0.1534 1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5212 -0.0759 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 0.6602 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3603 -1.1914 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0519 1.1970 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2382 0.4631 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -0.9853 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4453 1.3096 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -2.4821 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2322 2.3354 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7701 -0.3555 -0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0864 1.0987 1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5822 -2.0920 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9797 2.5742 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1499 -0.5387 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7158 -3.5719 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7914 3.5883 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4663 0.9156 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -3.3760 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1681 3.7076 -0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9981 0.0970 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7214 -1.9546 -2.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1439 0.6104 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2289 -1.3731 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4923 -0.3356 2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8622 -0.9105 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6476 0.8243 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5428 1.6729 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3194 0.6325 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7243 -0.9075 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7914 -2.6742 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 2.2760 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0612 -0.8253 -1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6826 1.7370 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6571 -1.9645 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0556 2.6937 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3226 -4.5678 0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 4.4658 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0635 1.4399 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7638 -4.2197 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6147 4.6807 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2976 -2.5558 -3.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0544 -2.6433 -2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1729 -1.2094 -3.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9326 0.2637 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0506 1.6973 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1893 0.3611 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 27 1 0 0 0 0 2 26 1 0 0 0 0 2 28 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 35 1 0 0 0 0 4 12 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 21 2 0 0 0 0 14 36 1 0 0 0 0 15 22 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 23 2 0 0 0 0 17 39 1 0 0 0 0 18 24 2 0 0 0 0 18 40 1 0 0 0 0 19 25 1 0 0 0 0 19 41 1 0 0 0 0 20 26 2 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 53308661 > 0.8 > 1 28 46 98 92 71 19 14 41 72 128 125 13 85 73 113 100 93 26 44 38 17 5 106 64 33 74 22 95 59 2 111 83 40 10 129 60 68 67 18 112 102 65 9 120 84 45 121 119 82 109 87 3 97 35 131 105 76 90 30 88 66 117 130 36 94 27 104 20 127 37 61 12 101 21 25 123 49 34 77 70 99 116 29 55 23 53 62 115 6 39 43 15 11 52 124 69 8 122 78 126 110 96 4 48 79 86 91 42 31 108 63 50 58 24 32 54 107 114 89 81 118 56 80 103 47 51 75 7 16 57 > 37 1 -0.36 11 -0.14 12 0.31 13 0.31 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.28 28 0.28 3 -0.87 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 6 0.37 7 0.1 8 0.14 > 7 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 6 10 13 15 19 22 25 rings 6 11 16 17 20 23 26 rings 6 4 7 9 10 12 13 rings 6 9 12 14 18 21 24 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 032D6CF500000001 > 119.6266 > 45.737 > 10299344 5 18201721752457869331 10411042 1 18119812401212771866 10595046 47 18342176700146617961 10622 236 18269549438383247922 10693767 8 18200605701096030302 11135609 149 18044917018707101086 12107183 9 17980771441407317369 12166972 35 18271526403672120680 12236239 1 18131351894960340691 12616971 3 18413669102368712599 12730499 353 18261403290214554416 12788726 201 17560534940533203649 13533116 47 18410014333796600080 1361 2 18409730643017886402 13782708 43 17386002819420349194 14068700 675 18128820746991146608 14415360 78 17905040714345450252 14681490 219 18334858294569919568 15183329 4 18412267220405510995 15250474 111 18201991162249453975 15276724 80 18409168788845855269 15320294 125 17488732372763041639 15320295 44 18271524303528201375 15419008 47 17240202114732240397 15483637 11 18118972630941129370 1577012 14 18273214227167127781 16993427 108 17607226677324093906 17844677 252 18337115562182570521 20157964 124 18335988635641264328 20511986 3 18059564827985684221 21033648 144 18115303500635181821 21033648 29 16732975440829291389 21344244 78 18269262496709787560 21781055 127 16916521255540918369 221357 26 18187085009885909240 23081809 10 18131630102258145257 23522609 53 17987822785997107217 23559900 14 18334579057602934466 23569914 152 17179078987955222167 24771293 8 18342167853215400834 255183 451 18126013672278441478 3004659 81 17989212520779477438 4015057 19 18334860527962697129 4073 2 18188497994118018971 4149490 64 18334015025196734323 44317340 157 18410293640363400617 44555599 121 18269848536397479081 46194498 28 18187363216576916412 513532 50 17988936570032919916 5470011 282 18263630914438514015 5912855 24 18198061581038600407 9658208 31 16588034536168030803 > 554.53 19.64 3.86 1.34 31.9 0.55 0.58 -2.34 1.07 -9.68 0.75 2.56 -0.51 -3.42 > 1216.062 > 300.1 > 2 5 10 $$$$