824845 -OEChem-03282414293D 33 34 0 1 0 0 0 0 0999 V2000 3.3721 -0.3617 -0.3426 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.9521 2.0408 -0.0897 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0647 0.2285 -1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 0.0794 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2635 0.7033 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3629 -0.1067 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4092 0.7571 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6564 2.0185 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3148 -0.3919 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5688 -1.4959 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -1.6810 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6563 0.2991 0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4245 0.9622 1.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8112 -1.9685 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8374 -1.0830 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9219 -0.7232 -1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4778 0.9260 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6443 -0.6042 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1089 1.0695 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1317 2.9410 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 -1.1477 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 -0.6617 0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 2.8781 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7816 -1.6378 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7785 -2.4153 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2892 -2.0663 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 -2.2003 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4558 0.9877 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 1.7710 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 1.1847 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3079 0.9770 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9756 -3.0390 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7944 -1.4718 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 12 2 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 824845 > 0.6 > 2 10 43 34 41 48 24 15 37 25 12 35 22 38 23 5 1 9 11 47 26 33 18 46 36 40 32 7 4 42 30 45 14 31 16 19 44 21 8 39 17 3 6 20 13 27 29 28 > 19 1 -0.81 10 -0.15 11 0.27 12 -0.15 14 -0.15 15 -0.15 2 0.03 20 0.15 23 0.27 27 0.15 28 0.15 3 0.18 32 0.15 33 0.15 4 0.27 5 -0.18 7 -0.15 8 -0.3 9 0.27 > 4 > 5 1 1 cation 1 2 cation 1 2 donor 5 2 5 6 7 8 rings 6 6 7 10 12 14 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000C960D00000002 > 23.1341 > 25.463 > 10366900 7 18130497622039451192 11132069 177 18409451379674519563 11578080 2 17241308287643497572 12251169 10 18201720694999050644 12507560 40 18201438043633791668 12553582 1 18265346177339981775 14123260 362 13183020756589080874 14178342 30 18115581535733393680 14289901 80 17561074804857871674 15219456 202 18131069290718500070 16945 1 18338819857071947325 17804303 29 18340218413722906223 1813 80 17530972396728929503 19049666 15 17985269564929519478 200 152 14923940141870537464 20361792 2 16588025714537202260 20510252 161 18270964531476188289 20671657 53 16660645197413166589 20871998 184 18342460322406387047 21065199 12 18343299245725947210 21501925 9 18335701688728324068 21637258 2 15936698181002210617 21650355 55 18408320003763729721 22646028 28 17385439908553812154 22854114 59 17775284971616736498 22943178 12 18270678650258235550 22959321 94 18186800292224584610 2297311 6 18341065046814848212 232386 152 18261966240020282687 23366157 5 17606970769485660421 23402539 116 18341888581250931749 23463225 33 18334869332777691263 23557571 272 18340776961778233724 23559900 14 18339651031880206950 2748010 2 17831883265123345589 2838139 119 15050616964156201097 3009799 131 18337372934256198311 3086196 2 18408318899767074637 43471831 8 18114745910880729779 474 4 14404599061864905642 5902787 121 18114465685601656754 6049 1 18201726094337411892 90316 7 18187930538601836325 9709674 26 18270681965699149302 > 298.73 8.35 1.96 1.05 6.5 0.08 0.09 -1.91 3.23 -0.96 -0.19 0.89 0.03 0.98 > 626.51 > 171.9 > 2 5 10 $$$$