53465639 -OEChem-04252402553D 58 62 0 1 0 0 0 0 0999 V2000 2.4639 1.1307 1.2203 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4773 0.5770 2.1392 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3773 2.1674 1.6842 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5334 -0.7031 -0.5051 N 0 0 2 0 0 0 0 0 0 0 0 0 1.6610 1.6959 -0.1655 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7251 0.0118 0.7401 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8453 -0.2886 -0.0149 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7289 -0.4762 0.9442 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1690 -0.9002 1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8797 -0.7213 -1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9082 1.2406 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 1.0339 1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5319 1.8859 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -1.9390 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3213 -1.7670 -0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6959 -2.2676 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5714 -1.1071 -1.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5148 2.6337 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 2.1842 -1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7690 3.7696 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5597 3.1022 -2.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 -2.1085 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 -0.9478 -1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4296 -1.4486 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8565 -1.2832 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3996 -0.1797 0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7301 -2.2526 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1006 -2.0911 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5433 -0.9514 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8511 -0.6919 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 -1.0212 1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5688 -0.5256 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2668 -1.9928 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1594 -1.7299 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9184 -0.0590 -1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3966 1.6954 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5371 1.4712 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8224 1.2197 2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5587 1.3590 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0663 2.0363 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 2.8854 0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1833 -2.7781 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9547 -2.2419 -1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 -2.7868 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0464 -0.7160 -2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4080 2.0986 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 3.0091 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3519 2.7543 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8519 1.3637 -1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1576 4.2292 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3763 4.5486 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0990 3.8172 -2.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8908 2.5144 -2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -2.5059 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3721 -0.4521 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3604 -3.1395 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8003 -2.8336 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6026 -0.7781 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 26 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 26 1 0 0 0 0 6 29 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 12 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 13 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 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 17 23 2 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > 53465639 > 0.8 > 2 65 96 25 130 111 100 79 3 45 86 132 92 127 53 1 82 131 117 98 43 125 62 32 119 88 101 63 99 122 66 108 94 75 120 107 56 21 121 97 17 103 91 114 39 112 126 70 67 64 19 38 93 16 11 10 58 81 4 5 46 18 84 27 61 102 6 76 83 22 85 13 105 34 90 124 95 123 116 51 59 47 60 115 20 31 80 12 74 40 26 7 57 78 33 14 37 69 89 110 133 23 87 9 44 113 30 52 118 41 106 129 24 50 29 36 8 49 48 55 109 35 54 42 128 104 68 73 28 72 15 77 71 > 27 1 1.45 10 0.27 14 0.41 15 -0.14 16 -0.15 17 -0.15 18 0.36 19 0.36 2 -0.65 22 -0.15 23 -0.15 26 0.3 27 -0.15 28 -0.15 29 0.16 3 -0.65 4 -0.81 44 0.15 45 0.15 5 -0.85 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.62 8 0.27 > 7.2 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 acceptor 5 5 18 19 20 21 rings 6 15 16 17 22 23 24 rings 6 6 25 26 27 28 29 rings 8 4 7 8 9 10 11 12 13 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032FD22700000002 > 72.8367 > 40.621 > 10006869 2 17902500494264777823 10074138 170 15592127320862071859 10076449 9 17988090981251176422 10366900 7 17240197725496949347 10483366 6 18189918546779115820 10688039 33 18260829237965728340 10763959 59 18334288748073538221 10906281 52 18261677099333939976 10940486 97 18271242845663223454 11421498 54 16733543797967138104 11578080 2 15142398895101262764 11582403 64 15405814552086806264 11828532 37 16988271101976150295 12107698 1 18411984650787289355 12156800 1 17838085639906238684 12166972 35 18343017813741114001 12422481 6 18200587004364294496 12507557 5 18409733946132216011 12597179 24 11099582583076665750 12633257 1 17677876015107169410 13402501 40 18340204068843620589 14028597 1 17604417489396385618 14117953 113 18338799988712102661 14341114 176 18413393133345351283 14466204 15 18261956228657243727 14790565 3 17761773271198655592 14849402 71 18188503487223058453 14955137 171 18334301950338925078 15081414 286 18409162251404009636 15183329 4 17561083575081344066 15210252 30 18114189657345156460 15238133 3 18188221913414432279 15276724 80 18408603631315348924 15475509 84 17466776083444623331 1601671 61 18273214184217597502 16991981 162 15011248301283090109 17818456 19 18060138764528524823 1813 80 18186516592829373948 18336668 15 18342740693318202017 20739085 24 18336260232514940956 20764821 26 18189623748492476117 21033648 29 18129647630773805251 21033650 10 15625128410818426283 21285901 2 18199756847585137022 21304253 335 18202281441892659944 21503847 285 18334857229322532515 21860390 5 18341058479187620726 23558518 356 18049713324319059910 23559900 14 18409165511489811803 24893992 56 18261394413345244211 3052486 1 18116431445115528604 338550 245 18409732872021432325 4144715 1 18339374010648224291 474 4 18336262444301817959 508706 21 18114169793121756797 513202 73 17901391095796782050 513532 50 17632305617855084404 57724786 102 17967820495975719581 6328613 192 18340773727857809084 9981440 41 17474381856123892128 > 573.97 12.29 3.61 1.57 10.12 2.93 -0.01 -2.29 -2.11 -2.27 1.15 -0.33 0.63 -0.32 > 1234.042 > 319 > 2 5 10 $$$$