5310428 -OEChem-04262403343D 45 48 0 1 0 0 0 0 0999 V2000 -3.3400 0.6486 -1.6502 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.9695 -1.5914 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7719 0.0333 1.1762 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 -2.5488 -1.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6781 -1.4127 0.5713 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3651 -0.3106 -0.9445 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 -0.2159 -0.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5917 -0.9168 -0.7308 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3672 -1.4045 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7868 0.9762 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1342 -1.4769 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1006 1.4624 -0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8342 -0.8356 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9812 -0.4148 -1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1524 1.8053 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4449 2.7331 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0408 -1.4765 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9833 -0.7543 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2072 3.0597 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 3.5204 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7844 -0.9675 1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9689 -0.0524 1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 -0.3103 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5752 0.2953 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4048 -1.0075 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7472 0.2009 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5768 -1.1019 1.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7481 -0.4977 1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8053 -1.6561 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5566 -2.4173 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 -0.8059 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 -1.2241 -2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 0.5146 -2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 1.4973 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4472 3.1333 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3545 -2.2175 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 3.6744 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7886 4.4986 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7890 -1.2341 1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0855 0.5872 2.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3209 0.3064 -1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5418 -1.5013 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6590 0.6714 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5789 -1.6455 2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6606 -0.5712 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 24 1 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 4 11 2 0 0 0 0 5 18 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 27 28 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 5310428 > 0.8 > 1 81 89 19 66 15 55 63 70 69 42 85 56 71 60 68 5 84 44 17 50 77 75 90 21 22 86 61 88 40 65 8 80 29 12 16 48 91 43 83 54 24 47 46 33 38 72 82 13 92 4 10 26 62 20 67 18 32 73 39 23 53 76 7 57 27 64 87 31 74 78 2 36 41 52 11 59 28 6 49 58 25 30 79 37 45 3 51 14 34 35 9 > 40 1 -0.33 10 0.12 11 0.57 12 0.1 13 -0.04 14 0.36 15 -0.15 16 -0.15 17 -0.15 18 0.57 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.01 23 0.12 24 0.19 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.48 7 -0.55 8 0.41 9 0.06 > 5.8 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 3 13 17 21 22 rings 6 10 12 15 16 19 20 rings 6 23 24 25 26 27 28 rings 7 1 6 8 9 10 11 12 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 005107DC00000001 > 91.0306 > 40.607 > 10290309 65 18200595774413973527 10670039 82 18340776940836160644 1100329 8 18267586990727381535 12035758 1 18202284727537457787 12107698 1 18333449854444455576 12166972 35 17603305964423484828 12236239 1 17821725018606457902 12422481 6 17917717889764748753 12596602 18 17749385936654111552 12788726 201 18409168792280200120 13140716 1 18197219355020558095 13257819 101 13973694880224778889 13533116 47 17603305977450447164 13540713 4 17984711008558882999 14028597 1 18041563546828135729 14787075 74 18187085065667580955 15131766 46 14476092649645570042 16728300 4 17970049076658463554 17492 89 18191864518608436194 19319366 153 18041272249320078930 19377110 9 18335141964532595624 20642791 35 18127138695790532876 20721686 146 16199605571906241393 21033648 29 16056583388419242042 21344244 181 13840271394377450529 22122407 14 14692291806373569602 22224240 67 17703790327806971975 23559900 14 16298953181657013685 23569914 2 14473828530974890434 23576562 1 10663516228171073563 23845131 108 17337043594235107545 249057 3 10303807701231594522 2838139 119 12967133796143963363 329604 57 18261110785709261664 392239 28 18412262839570517697 4015057 19 14273751650056227356 469060 322 18341627983408952105 5104073 3 18127127477230032058 552612 73 17130442198010112128 57527295 17 18044626791304271711 57724786 102 16271062965374983800 7226269 152 18335136484244119787 > 545.23 16.9 2.68 1.59 12.44 2.59 0.19 -6.55 7.97 -2.21 0.25 0.13 -0.31 -0.67 > 1178.46 > 300 > 2 5 10 $$$$