57263522 -OEChem-05102407433D 41 43 0 0 0 0 0 0 0999 V2000 0.1352 -1.4048 0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 2.9869 0.1566 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 2.1629 1.0371 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4513 1.1832 0.1016 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 1.1148 -1.0112 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2996 -2.0047 0.9717 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6338 -0.2333 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5065 -1.0692 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 0.8574 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1571 -0.4780 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 1.7690 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9164 -0.8133 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6893 -2.4652 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 1.4543 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 2.0474 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4468 1.5752 -1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4617 0.6324 -0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0797 -2.1980 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 -3.0246 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7451 -0.5708 -1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1207 0.9598 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6877 -1.4466 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0634 0.0841 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3469 -1.1190 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8186 -0.2084 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 -3.1449 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 1.6681 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5574 2.5791 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3522 3.1046 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2241 1.8292 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 1.8860 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6845 0.5174 -1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0772 -2.6270 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0871 -4.1032 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 -0.8366 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9082 1.8929 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 -0.9369 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8996 -2.3813 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5699 0.3503 1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5064 -2.8767 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7785 -1.7673 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 37 1 0 0 0 0 2 11 2 0 0 0 0 3 14 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 32 1 0 0 0 0 6 24 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 12 18 1 0 0 0 0 12 25 1 0 0 0 0 13 19 1 0 0 0 0 13 26 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 M END > 57263522 > 0.8 > 1 11 5 8 7 9 3 2 15 12 13 4 10 14 6 > 36 1 -0.53 10 0.05 11 0.62 12 -0.15 13 -0.15 14 0.62 15 0.3 16 0.44 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.1 25 0.15 26 0.15 3 -0.57 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.15 39 0.15 4 -0.48 40 0.4 41 0.4 5 -0.73 6 -0.9 7 0.12 8 0.03 9 0.03 > 4 > 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 cation 1 6 donor 6 17 20 21 22 23 24 rings 6 4 7 8 9 10 11 rings 6 7 8 12 13 18 19 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0369C5A200000001 > 78.8131 > 45.696 > 108634 29 17967821573595902914 11045515 52 18115870689975240012 11089746 13 9943532898799786916 11552529 35 17916015962045768431 12107183 9 18055081965135704529 12166972 35 17895764985344966326 12403259 226 18262512594420980428 12422481 6 16844727496031184166 12596602 18 17059776731953991219 12623949 98 18339935878090279695 12633257 1 17847061112564572335 12730499 353 18337956804831956480 12788726 201 17417824923590278369 13009979 54 17773601516662859624 13103583 49 17775012275980492619 13402501 40 18260833709059046483 13533116 47 18341894151723248603 13544653 18 18408323276692183877 13782708 43 17749668498226510210 13911882 115 18188215402270248699 13955234 65 18270394018502265736 14341114 176 18412830200708448917 146900 427 17917145108694425856 14790565 3 17761215810091853068 15196674 1 18410854352332619581 15250474 111 18058719329651572767 15375462 189 18130504219178133705 15510800 12 17242747630965861987 15537594 2 18201718509013639383 17492 89 18339359656640154446 17844677 252 18411704248982729277 18785283 64 18262796388885765580 20028762 73 18272929410158137751 20645477 70 18334012796366799616 21033650 10 16226319306150858277 21065198 48 18201722864617002625 21197605 99 18267026235460589642 21267235 1 18341616963298355958 21623969 137 18335702783908022370 221490 88 18336824200000863700 22393880 68 17823125744701217335 22950370 63 18412829053530220271 23522609 53 18120971388614376132 23559900 14 18336253557866945445 23598288 3 17703220716137955821 314194 84 18343296007199429639 33382 64 18410859879834327393 34797466 226 16371015138912332965 3737641 26 18411702075613083637 4073 2 18186806906917137561 46194498 28 17604428616955321669 5104073 3 18342452608386842736 7495541 125 18334576811340260942 7970288 3 17977382733828274562 9709674 26 18333732433443649195 > 461.36 13.51 3.08 0.96 9.83 0.21 -0.1 7.47 1.71 -2.97 0.19 1.26 -0.07 0.52 > 1006.392 > 249.8 > 2 5 10 $$$$