68516607 -OEChem-05042411083D 49 52 0 0 0 0 0 0 0999 V2000 -7.0841 -0.5740 0.2392 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4884 -1.2739 -0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2216 -3.5303 0.1716 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3162 -0.4284 0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 1.0451 -0.1112 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 0.4382 0.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8273 -1.1168 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9278 -2.6285 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7743 -2.1894 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 -3.6479 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6318 -0.1674 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 0.6625 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0066 1.9682 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 2.1130 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4384 -0.8690 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1622 3.0920 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9194 3.4048 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9398 -0.7908 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 4.3712 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0864 4.5275 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5994 -0.4241 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6729 -1.0847 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9921 -0.3516 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0657 -1.0123 -0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7253 -0.6457 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7711 -0.8879 -0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 -0.1433 0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7557 -1.1839 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6372 -2.8676 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0322 -2.7104 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9811 -2.0143 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7316 -2.1215 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5457 -4.6580 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0945 -3.5176 -1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8745 -4.2178 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4432 1.1460 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0973 -1.3998 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1142 -1.4705 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9188 3.0161 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 3.5542 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 5.2422 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5192 5.5226 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0386 -0.1927 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1711 -1.3694 -1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5005 -0.0653 2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5727 -1.2529 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8424 -0.7801 -0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6047 -1.9283 -1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5218 -0.1813 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 35 1 0 0 0 0 4 11 1 0 0 0 0 4 12 2 0 0 0 0 5 11 2 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 36 1 0 0 0 0 7 9 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 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 68516607 > 0.8 > 1 17 14 13 16 6 19 18 15 9 7 10 11 8 12 2 3 5 4 > 35 1 -0.36 10 0.27 11 0.72 12 0.41 14 0.31 15 0.51 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.28 3 -0.9 35 0.36 36 0.4 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.62 6 -0.87 7 0.37 8 0.37 9 0.27 > 6.2 > 9 1 1 acceptor 1 3 cation 1 3 donor 1 6 donor 4 2 4 5 11 cation 6 13 14 16 17 19 20 rings 6 18 21 22 23 24 25 rings 6 2 3 7 8 9 10 rings 6 4 5 11 12 13 14 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 04157AFF00000001 > 94.9331 > 45.703 > 10411042 1 18338234843681836534 10595046 47 18126847325640954743 11265709 11 18338801117892186386 11991303 11 17322683967890929364 12107183 9 18198353866569048633 12166972 35 18273493473045061211 12236239 1 18060420236006944083 12342043 65 17460344220043317211 12516196 113 18410009901569893466 12553582 1 18411421683464231078 12788726 201 18116434735472220194 13533116 47 18340768230214923515 13590594 115 18337398136576191153 13782708 43 17822017557862717435 13785724 45 18198917919543126743 138480 1 18410294731311291880 13911852 28 18338798892656593522 13955234 65 18267868461351154936 14739800 52 17273972630468074160 14790565 3 17760656158663064484 15042514 8 18050010987179840368 15250474 111 17986661783101177135 15351339 4 17605829218496465130 15419008 47 17894628120175256973 15420108 30 17762884868948357280 15927050 60 17836089249582384100 16992752 21 18267033752576316230 17818456 19 17631188398119384113 1813 80 18200044944968550366 18335252 114 18337941334871329837 20157964 124 18266740358843344781 20511986 3 17702657916687575261 20832881 197 18261115145058707019 21033648 29 17313931044349618429 21049683 271 18260840319118872604 21133410 58 18410002235549798767 2132832 1 18201725033227652945 21344244 78 18272922830351993624 21478907 32 18265896861177690944 22033318 11 17983893049924494673 221357 26 18261106362119462501 23559900 14 18337388352729913395 24771293 8 18201143460817768618 249057 25 17917719015831774497 2838139 119 18410007703723057381 3103668 31 17972598780231705269 3421961 26 18411138052213237424 4015057 19 18336827584915433499 4144715 1 18114750434335159201 437815 12 18334575699022716215 46194498 28 17603586356762157284 5309563 4 18267022765274493086 58902169 19 18201987851609741327 6004065 56 18409728477995718650 70251023 43 18335702689772079034 77188 2 18410293571633653556 9841814 1 18114167658137616056 9971528 1 18412539933480184912 9981440 41 17546723111308552665 > 504.29 15.47 5.2 0.89 26.05 4.89 -0.1 -14.19 0.93 -10.69 0.61 1.2 -0.2 -0.43 > 1093.222 > 273.7 > 2 5 10 $$$$