60187143 -OEChem-04252402503D 66 71 0 1 0 0 0 0 0999 V2000 3.0912 1.8965 -1.6264 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5287 1.9933 0.9076 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.1414 2.6282 -2.2669 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6008 2.9328 -2.5144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 0.6980 -2.1612 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8863 -2.6533 3.2359 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4677 2.4737 0.9352 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2208 -6.2727 -1.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8589 1.4567 -0.5351 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 0.3156 1.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9163 -3.2724 0.7952 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0299 0.7564 0.9503 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 0.0888 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0108 0.5278 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5708 0.7715 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 0.7772 1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2616 -1.4363 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 -1.9177 0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0149 -1.1381 1.6077 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9749 -2.5099 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 -3.6603 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 -1.4447 3.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7411 1.2784 1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1693 -2.6508 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2454 2.6455 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 -4.9361 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 -3.9214 -1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8037 -5.0463 -1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9463 3.8714 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4555 2.0111 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0803 1.2345 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3666 2.6025 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8574 4.4626 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0674 3.8282 1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8778 2.3506 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3170 0.5891 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 -7.3863 -1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9117 2.8211 -1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3509 1.0596 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1482 2.1756 -1.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7766 -0.2320 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2689 1.0697 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2313 1.4840 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6935 0.1051 -1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0407 0.5047 2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 1.8672 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9297 -1.4246 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6551 -3.8964 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7352 -0.6577 3.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 -1.5440 3.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 -1.7915 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 -5.7704 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 -4.0215 -1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2570 -0.0757 1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 -2.8267 4.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0066 4.3764 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7130 1.0554 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6242 5.4166 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7768 4.2881 1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9337 2.8772 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4879 -0.2816 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8742 -8.2790 -1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4080 -7.3088 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3161 -7.5338 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7536 3.6866 -2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3138 0.5576 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 25 1 0 0 0 0 2 32 1 0 0 0 0 3 40 1 0 0 0 0 6 22 1 0 0 0 0 6 55 1 0 0 0 0 7 23 2 0 0 0 0 8 28 1 0 0 0 0 8 37 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 11 48 1 0 0 0 0 12 23 1 0 0 0 0 12 31 1 0 0 0 0 12 54 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 24 27 2 0 0 0 0 24 51 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 29 33 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 38 1 0 0 0 0 35 60 1 0 0 0 0 36 39 2 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 38 40 2 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 M END > 60187143 > 1 > 1 70 61 46 47 91 109 75 37 64 72 76 86 80 113 60 11 63 50 27 107 66 23 69 79 97 74 57 5 85 53 106 78 110 98 20 35 84 62 88 36 99 8 102 104 32 33 19 52 95 40 9 48 83 96 71 67 17 26 34 54 7 29 89 49 3 94 87 18 105 28 31 44 12 112 21 22 14 4 45 38 81 39 65 92 103 100 73 108 15 93 68 25 59 90 82 13 6 43 51 55 41 42 101 30 56 16 58 77 10 111 24 2 > 53 1 1.45 10 -0.66 11 0.03 12 -0.55 13 0.16 14 0.31 15 0.31 16 0.3 17 -0.16 18 -0.33 19 0.48 2 -0.19 21 -0.15 22 0.28 23 0.69 24 -0.15 25 -0.01 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.19 30 -0.15 31 0.12 32 0.19 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.28 38 -0.15 39 -0.15 4 -0.65 40 0.19 48 0.27 5 -0.65 51 0.15 52 0.15 53 0.15 54 0.37 55 0.4 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.68 60 0.15 61 0.15 65 0.15 66 0.15 7 -0.57 8 -0.36 9 -0.75 > 8.2 > 15 1 11 cation 1 11 donor 1 12 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 4 9 13 14 15 rings 5 11 17 18 20 21 rings 6 10 13 16 17 18 19 rings 6 20 21 24 26 27 28 rings 6 25 29 30 32 33 34 rings 6 31 35 36 38 39 40 rings > 40 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396620700000001 > 102.4516 > 76.326 > 10653451 467 18189612753359496622 10673678 19 18411978065958631715 11115154 58 17544482955610317685 11135926 11 18342463638675345729 11331351 85 17044594340041960158 11720765 8 17979069388727349319 12422481 6 17821730584937308028 13540713 4 17970092014131875987 13692114 37 18335978774137974645 15082195 135 18267587910098380539 15439362 3 18338795607496586021 15950262 2 15434310427260863574 16114785 44 18054500589102254501 16988056 13 18119248355034628229 19246450 95 18335974385699360400 19304144 158 18260258664941904301 19304671 126 17971460807799404701 19319366 153 18273208694816701629 20554085 129 18200580484477950072 20775438 99 18336538331953844911 21304303 282 18126274483576452694 21859007 373 18333732455146027668 24771293 8 17981043016658367002 25025965 108 16264939549134277334 4015057 19 17904224549882803219 4017518 198 18411989066224679542 4366758 6 18342168990812443880 4403749 210 18194682803154674384 44802255 64 18194133030017933516 45266715 3 18272657835623759284 46194498 28 18117556237527074287 5080951 261 17415847048438108670 508180 173 17394176426216974265 5171179 24 17904203624617332244 6004065 56 18194962942364673542 6058803 2 17629211411936099585 6371380 46 18341909493736950492 6669772 16 18341897389490273599 6695519 79 18126028145990922075 9981440 41 18337679727384597995 > 763.21 15.99 9.03 2.19 16.99 18.46 0.65 -28.55 -4.66 -10.89 -3.64 1.54 0.18 5.25 > 1668.169 > 420.2 > 2 5 10 $$$$