15051744 -OEChem-04192410573D 55 58 0 1 0 0 0 0 0999 V2000 1.7021 -0.4114 -1.6377 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 1.0403 -0.6878 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9959 -2.3231 2.5586 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 2.5076 0.7699 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.1313 -2.4610 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 -0.5123 -1.4699 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8242 -1.5073 0.6448 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3905 1.4188 2.8162 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.7523 0.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 -1.2294 -1.3278 N 0 0 1 0 0 0 0 0 0 0 0 0 2.3299 -0.6497 0.6929 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8132 -2.0427 0.6016 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0318 0.3255 -0.4356 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0242 -2.4385 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 1.2808 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1651 -2.1638 1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5781 -0.6060 -0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 0.6831 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.4051 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0538 2.5550 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8211 -1.2475 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 1.2954 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 1.9115 -1.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9828 -0.6189 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9116 0.6504 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2998 -1.3053 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 2.5831 -1.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5549 2.4403 2.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6132 3.8184 2.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4805 -1.1239 -1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 -2.3043 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 -0.1841 1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5528 -2.5880 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1708 -3.0627 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6463 -3.0488 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4628 -2.2263 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7993 -3.4423 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2388 -1.7310 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2913 3.3024 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0556 2.9421 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 -2.2367 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 1.1421 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1937 -2.2818 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3107 1.8356 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7685 3.1466 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5041 3.2790 -2.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7751 4.4164 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5643 4.2904 2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 3.7491 3.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9949 -1.2019 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0821 -0.4953 -2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3788 -2.1132 -2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5519 -2.5997 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6653 -3.2148 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1084 -1.7410 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 3 16 2 0 0 0 0 4 22 1 0 0 0 0 4 28 1 0 0 0 0 5 23 2 0 0 0 0 6 26 1 0 0 0 0 6 30 1 0 0 0 0 7 26 1 0 0 0 0 7 31 1 0 0 0 0 8 28 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 24 2 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 15051744 > 1 > 1 76 48 8 35 65 38 30 79 33 53 88 21 51 61 27 29 60 22 11 52 37 64 87 36 17 78 58 23 55 39 20 54 69 13 25 80 90 83 50 34 28 67 31 63 15 82 4 32 72 57 85 41 19 14 16 68 77 12 24 81 56 74 86 5 46 59 26 73 3 10 9 42 47 75 62 40 6 44 71 7 18 66 84 2 70 43 45 49 89 > 37 1 -0.26 10 -0.49 11 -0.05 12 -0.05 13 0.79 14 0.46 15 -0.17 16 0.57 17 0.1 18 0.03 19 0.06 2 -0.43 20 -0.3 21 -0.15 22 0.08 23 0.66 24 -0.14 25 -0.15 26 0.7 27 0.06 28 0.66 29 0.06 3 -0.57 30 0.28 31 0.28 32 0.1 33 0.1 39 0.15 4 -0.23 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.56 7 -0.56 8 -0.57 9 -0.36 > 8.6 > 8 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 1 10 13 15 17 18 rings 6 17 18 21 22 24 25 rings 7 1 9 10 11 12 13 14 rings > 31 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 00E5ABE000000001 > 123.264 > 41.236 > 10169797 241 17410198934969939631 10759866 29 18187930650265289262 11007060 377 18118429430243919092 11135609 187 17751368494280989500 11578080 2 18194093310092750308 11763715 3 17558798837479490318 12160290 23 17416135979821255201 12166972 35 18335405851386263535 12293681 160 17838073845821067540 12293681 25 16226629488050418545 12553582 1 17917438678588893295 12592029 89 17750235975233281932 12788726 201 18201449085810164905 12892183 10 17772730707622443370 12930653 34 17415549926758408042 13009979 54 18340771434070609344 13140716 1 17481708554987851495 133893 2 17896057506507914228 13540713 5 18338809913621848404 14068700 675 18266157496630651363 14178342 30 17984143660358671707 14787075 74 17833568051443608455 14955137 171 18411696552923886182 15842332 3 18267040383135317808 1813 80 18115866292366422886 19319366 153 18120376724864306982 20642791 105 18197484139823064421 2132832 1 18337666429992042132 21421861 104 18265073391308613395 23558518 356 17983869873953754039 23559900 14 17894622677945627735 25147074 1 18339369573572077860 3004659 81 18335128778904304303 312423 11 18338531767333852350 394222 165 17968937634032914824 469060 322 17898278408738380986 57527293 21 17831579778587332378 70251023 43 17531799147979355806 > 581.05 10.21 3.86 2.38 5.77 2.08 -0.89 -6.81 1.94 -1.75 -2.08 -0.46 1.38 -4.27 > 1252.028 > 315.9 > 2 5 10 $$$$