53756217 -OEChem-04242420553D 42 45 0 1 0 0 0 0 0999 V2000 -6.3443 0.0890 0.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6649 -1.6256 0.0893 N 0 0 1 0 0 0 0 0 0 0 0 0 3.8511 -0.6608 -1.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3164 -0.3794 1.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1382 -0.7963 -1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2014 -0.1651 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2452 -2.7464 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0052 -2.1166 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1361 -1.1476 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 -2.3400 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 -1.0461 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5159 -0.7565 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6912 0.3199 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3379 0.4774 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6992 1.0600 -1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9809 0.4275 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0201 1.4251 1.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3677 1.9988 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0358 2.1798 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3790 0.8756 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9048 2.0850 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2816 2.0384 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4990 0.8038 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -1.3925 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 0.0203 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6327 0.2411 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 0.6702 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 -3.5214 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -3.2030 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0506 -2.5563 -1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2814 -2.9162 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3668 -3.0613 0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8303 -1.0300 -2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1933 -1.4709 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9550 0.9178 -2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3318 1.1707 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7696 1.5732 2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1607 2.5987 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5734 2.9172 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3704 2.9033 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0229 2.8082 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3710 0.3084 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 33 1 0 0 0 0 4 11 2 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 32 1 0 0 0 0 12 16 2 3 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 53756217 > 0.8 > 1 24 19 13 26 18 9 23 2 20 10 25 8 21 16 17 22 14 15 11 4 12 7 3 5 6 > 34 1 -0.28 10 -0.29 11 0.01 12 -0.15 13 -0.15 14 0.23 15 -0.15 16 -0.11 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 0.09 21 -0.15 22 -0.15 23 -0.01 3 0.03 32 0.15 33 0.27 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 0.15 42 0.15 5 0.27 6 0.14 7 0.41 8 0.45 9 -0.14 > 4.8 > 8 1 1 acceptor 1 2 cation 1 3 donor 3 3 4 11 cation 5 1 20 21 22 23 rings 5 3 4 11 13 14 rings 6 13 14 15 17 18 19 rings 6 2 5 6 7 9 10 rings > 23 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0334413900000001 > 36.4765 > 40.706 > 10 15 18040721368355776937 10006869 2 18338507526316848524 10753850 27 9367347032992813383 10939801 23 17822297932942951428 10981352 41 11818995188323707560 11991303 11 16343693366269129701 125118 31 18335701581866344669 12596602 18 17530685386119798569 12760667 363 9799693710170928711 12778500 126 18260539023331879434 13540713 4 18265354887587204299 13668630 136 10015866478946383069 13955234 65 18117555124424799787 14020679 6 17313106405526892569 14123256 34 10015579528234360853 14168556 18 18336269054905541259 14251764 18 17749391498773994221 14341114 328 17168420580059867594 14347332 77 11383848042630067098 14461889 52 18040725779150638011 14565420 104 18113615651639993859 14617042 71 18341337683393370905 14931854 50 17775573022120280352 15183329 4 15841837737505387673 15188451 53 11458420241377830895 15419008 91 9655013265412787363 15475509 35 15720507643341216458 15510800 12 10809610511776348440 15519825 34 16009325326316232609 15778101 99 18336548312951042102 1768 124 12179850506539861329 1768 4 18343029917217755337 17980427 23 18040998504867542711 20058555 10 18338515223627113693 2026 5 8502658095736968785 20281389 69 18334574625059430393 20715895 44 18411698811860133256 21033648 29 18199459030304863296 21130935 74 18041565724904737899 21344244 181 11167929282489696581 21424621 283 18407760326881356187 21585481 104 15554184587762935865 21585482 111 18263082107121899181 21585482 310 9799403486293692481 21637258 2 11169916100063948647 21641784 216 15984825879266352083 221357 26 16845577504629888216 22224240 67 18113056030866169731 22864921 267 14346345724412635473 229767 8 11387735877640707576 24771293 8 18335138713364094413 249057 25 17488464070588125587 249999 5 18189050897995962955 270888 7 18410571812188156234 2748736 6 18336256882203183693 2838139 119 18272358755122031517 2916195 48 18408885110312758667 3014063 24 10737287956931762689 3246875 12 18408324402332564939 3388396 114 13757227592040440522 3472631 163 18343865541089692174 34797466 226 17703514307543826231 3627633 1 17690279730593975839 3918712 181 18411974733249750553 4340502 62 16443063885138341650 44249763 50 17917134113229760687 465052 167 8286195067499342106 5219985 13 18410009940129757807 5718773 13 9367080947448946308 5758199 1 18410578371304772387 59682541 35 18261404356321044433 59682541 52 16917076529770622598 6438161 24 11239998923594027364 6898599 12 17845647187476104191 9980921 177 18340469103444905898 > 452.52 20.96 2.69 1.05 17.41 0.55 0.04 -20.26 0.83 -0.13 0.25 -1.44 -0.22 0.91 > 988.596 > 244.4 > 2 5 10 $$$$