69736109 -OEChem-05042407143D 48 51 0 1 0 0 0 0 0999 V2000 -4.0520 -1.9375 0.4026 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 -2.8047 -0.8229 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5753 1.5494 -1.0959 N 0 0 2 0 0 0 0 0 0 0 0 0 2.6202 -0.7722 0.2881 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0681 2.6096 -2.0975 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7528 1.6480 1.2171 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5496 1.9138 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6223 0.1282 1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4183 2.3092 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0511 -0.6002 0.1932 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3241 2.1971 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4447 0.0766 -1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9712 -1.8767 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4941 -1.8918 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2973 -2.5874 -0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1016 -1.2104 0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6843 -2.6013 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4886 -1.2241 1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2799 -1.9196 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4320 -0.1947 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1032 0.5230 -0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0580 0.4480 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4001 1.8834 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3548 1.8084 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0259 2.5262 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2135 2.1057 2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8131 2.9753 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4809 1.3396 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0209 -0.0822 2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6269 -0.2682 1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 3.3695 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 1.8644 1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4787 -1.6115 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 1.6712 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2719 3.2026 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4165 -0.3264 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 -0.1992 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0801 -0.0084 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1477 -3.1205 -1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4785 -0.6848 1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2851 -3.1474 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9299 -0.6968 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6207 0.0300 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3213 -0.0949 2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8419 2.3089 2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2625 3.5859 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2825 3.5962 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 2.1451 -2.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 38 1 0 0 0 0 5 23 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 69736109 > 0.8 > 1 80 15 13 39 5 25 64 68 43 60 62 82 31 18 44 61 11 48 45 52 17 49 73 75 67 83 81 8 54 14 74 53 51 7 69 12 47 2 84 56 71 21 41 4 70 16 27 77 26 72 36 23 3 78 9 42 58 10 79 6 24 57 50 19 22 46 65 40 37 32 76 33 34 66 35 29 28 20 63 55 38 30 59 > 33 1 -0.2 10 0.3 11 0.27 12 0.27 13 0.54 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 0.1 21 -0.15 22 -0.15 23 0.1 24 -0.15 25 -0.15 3 -0.81 38 0.37 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.4 48 0.4 5 -0.9 7 0.27 > 6.2 > 8 1 2 acceptor 1 3 cation 1 4 donor 1 5 cation 1 5 donor 6 14 15 16 17 18 19 rings 6 20 21 22 23 24 25 rings 8 3 6 7 8 9 10 11 12 rings > 25 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 042816AD00000001 > 79.8463 > 40.596 > 10498660 4 17988086707194104130 105312 117 17989205975302293351 10670039 82 18338519767269178012 10763959 59 18410865334975712046 10904742 38 17460293475147419093 10928967 22 8285908125293436505 11101153 10 18267584792305480199 11595378 159 16588020195414802797 12107183 9 18262786377348829674 12422481 6 18040986315850160596 12596602 18 15140686911851043789 12633257 1 16443624730906031446 12760667 363 8862946074109295361 12769317 202 18343015571441235490 12969540 114 17131833200367894670 12978246 48 18335140907897515197 13103583 49 12324521974859019303 13544653 18 9079111168152745051 13561361 72 18113897122168853732 14251764 38 18335985384166573645 14739800 52 18041265583356158163 14848178 96 18341611482128444747 14950920 106 16081084891861632385 15163728 17 18273225179070209415 16067690 210 17240481433377326961 1768 210 17987216971863674645 17868525 174 18117548532024091874 17959699 21 18413392046460104258 18393751 57 18334869290746247771 19246450 95 17681798892712993602 20691028 202 18199473169411574841 20715895 44 18270396083795465834 21302155 148 18335422378420691157 21315764 268 18261109613499584055 21388113 180 18341611576771245060 21859007 373 18341324523238197604 23227448 37 18340485676748137215 23559900 14 18129664076098982418 2838139 119 18341044142760768183 314194 84 7925327637818791979 3459 39 18271226309922420104 3680242 22 18334010554235693808 4144715 1 18333740130173568650 508706 21 18260544550258801021 5104073 3 18260550017430818731 57724786 102 18128263272836528459 7970288 3 8933632581764757152 > 497.53 14.71 3.72 1.44 0.82 0.04 0.12 -12.02 -1.32 -1.35 0.9 -0.45 -0.55 0.89 > 1062.701 > 277.4 > 2 5 10 $$$$