13981 -OEChem-05142408443D 44 46 0 0 0 0 0 0 0999 V2000 2.7909 -0.5670 0.5157 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7907 -0.5662 0.5201 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4185 -1.0637 -0.5733 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4201 -1.0630 -0.5695 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8275 2.1857 -0.1775 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8265 2.1847 -0.1806 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6774 2.0873 -0.1514 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6764 2.0863 -0.1598 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0082 0.1133 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0079 0.1149 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0284 1.4640 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0276 1.4640 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4440 1.4236 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4433 1.4236 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2483 2.1202 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2473 2.1196 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2002 -0.5853 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2000 -0.5831 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 -1.7411 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 -1.7407 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4199 0.0708 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4195 0.0724 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -1.0647 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 -3.0934 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2085 -3.0930 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -3.7693 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2681 3.1754 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2669 3.1735 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1919 -1.6391 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1920 -1.6360 0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3449 -0.4828 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3447 -0.4807 0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -0.0105 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.6292 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 -3.6287 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -4.8222 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 3.1657 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 1.7173 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 3.1639 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9375 1.7172 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6958 3.0678 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5446 1.5825 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5439 1.5827 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6944 3.0662 -0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 9 1 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 11 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 12 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 13 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 14 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 21 2 0 0 0 0 17 29 1 0 0 0 0 18 22 2 0 0 0 0 18 30 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 25 2 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 24 26 2 0 0 0 0 24 34 1 0 0 0 0 25 26 1 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 M END > 13981 > 0.8 > 1 10 13 22 11 18 14 4 9 16 8 5 20 15 21 3 12 17 2 7 6 19 > 44 1 -0.18 10 0.18 11 0.1 12 0.1 13 0.1 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.15 28 0.15 29 0.15 3 -0.18 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.4 38 0.4 39 0.4 4 -0.18 40 0.4 41 0.4 42 0.4 43 0.4 44 0.4 5 -0.9 6 -0.9 7 -0.9 8 -0.9 9 0.18 > 4 > 11 1 5 cation 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 6 10 12 14 16 18 22 rings 6 19 20 23 24 25 26 rings 6 9 11 13 15 17 21 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 78 > 0000369D00000001 > 115.0264 > 55.824 > 10 15 18260553333456248403 10050765 1 18411419509599862902 10411042 1 17619066578882359415 10835480 77 18263359184790083165 10939801 23 18261393390795718932 11273773 38 18336269032898188596 12107183 9 18336254662327915634 12596602 18 17748542645373767555 12838862 33 18340470223329608320 13248334 5 18123188991914670951 13402501 40 18410855455960360281 13540713 4 18339945756394481175 13540713 5 18267845285698056750 13785724 45 17906166257949303210 14117953 113 18409170991457008428 14257110 125 18411699889564374583 14294032 229 18058731441438507983 14931854 50 17703795790456694544 15419008 145 18116701938441352704 15475509 35 16082487748930604522 1577012 14 18341044194622226646 15890870 6 18410856559640205364 15961568 22 18335703810817182597 16087824 20 18410293593272338596 19611394 137 17970361506218422251 20567600 254 18411978053263796351 20691028 202 18339640161102514416 20715895 44 18413390934437685616 21033648 29 18341602776678278512 21298829 104 18342743970980142265 21421861 104 17896020115319305106 21756936 100 18341888653580099606 23522609 53 17532380962521372884 23559900 14 17833548999691863339 23845131 108 18260831484187184371 245318 6 17896900913277960277 270888 7 18411698789905099226 2838139 119 18272363200302413102 306946 40 16988553668381431568 312425 54 16805041826100843826 335352 9 18412265022147426038 3411729 13 18335701598656012314 34797466 226 17988084358295347143 3627633 1 17690561205211996918 3918712 181 18412823568762940864 4073 2 18113343037012035770 59682541 52 16773243890234167846 5969126 39 18056191617324314623 6327066 14 18411980273513955719 636775 72 18126560357264793224 7288768 16 18186238454652388619 77188 2 17474389071690957390 7808743 9 18411415154602303258 9981440 41 18261682532072626243 > 495.22 20 3.69 0.7 0.02 2.32 -0.01 -19.43 -1.64 0 0.29 0 0.08 0.01 > 1081.607 > 268.9 > 2 5 10 $$$$