46871778 -OEChem-04192420413D 47 49 0 0 0 0 0 0 0999 V2000 -2.6827 -1.9942 0.9800 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1790 -3.0329 -0.8757 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0272 -3.5499 0.1696 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4843 0.9949 -0.4931 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3372 2.8584 -0.0931 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8738 -1.5450 -0.9198 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 1.2752 0.1076 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6665 0.7948 -1.0368 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0080 -1.1316 0.2435 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7240 0.4950 -0.2228 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 0.8804 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -0.0394 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6057 2.2702 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8956 -0.0806 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2032 2.1921 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9128 1.7215 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 1.1029 -1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4445 0.0824 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0572 0.8136 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4520 -0.4975 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6603 1.8739 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4497 -0.7486 0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6581 1.6228 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0528 0.3115 1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9795 -2.0051 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6429 -0.4284 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3263 -1.7063 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2005 -2.5302 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3492 0.4875 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 0.3150 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -1.0582 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2438 2.9106 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5702 2.7459 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 -0.5424 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2823 -0.7189 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 3.1952 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 1.8167 1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 -0.1473 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0156 2.1529 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1438 0.5034 -2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3635 2.9010 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7733 -1.7640 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1279 2.4483 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8309 0.1163 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6338 -2.9848 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6755 -0.1019 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0843 -2.4269 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 5 16 2 0 0 0 0 6 20 1 0 0 0 0 6 28 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 38 1 0 0 0 0 9 18 1 0 0 0 0 9 25 2 0 0 0 0 10 18 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 46871778 > 1 > 1 17 63 73 93 69 39 85 57 68 78 86 56 15 31 2 91 44 42 60 34 71 48 58 38 92 65 76 66 80 83 40 64 19 53 51 95 45 36 37 22 35 70 30 67 90 72 28 75 7 88 9 13 20 27 84 62 24 81 29 94 50 21 16 52 79 26 61 25 10 33 46 77 82 14 89 87 23 18 49 59 74 41 32 47 5 54 8 43 6 11 3 4 55 12 > 34 1 -0.34 10 -0.62 11 0.28 14 0.3 15 0.3 16 0.69 17 0.44 18 0.7 19 -0.14 2 -0.34 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 0.16 27 -0.15 28 1.3 3 -0.34 38 0.37 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.36 7 -0.66 8 -0.73 9 -0.62 > 9.2 > 8 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 acceptor 3 9 10 18 cation 6 19 20 21 22 23 24 rings 6 7 11 12 13 14 15 rings 6 9 10 18 25 26 27 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CB34E200000001 > 73.3263 > 40.597 > 10299344 5 18335144184925432608 11135609 149 14780926587869746602 11135609 99 18338510834766447926 11135926 11 18336255748511438598 11315621 246 13407372805818357945 11387372 6 17822582715450382443 11405975 8 18342457092422402409 11456790 92 17917726716766185289 11524674 6 17632574946432141111 117089 54 17680441240534912211 12107183 9 18341901783669481641 12166972 35 17603874390634730268 12596602 18 13326850024260068196 12643181 29 18409441475553775026 12760667 363 18343015579878325468 14251751 18 18408603686696229806 14420673 8 18410858763285274459 14856354 85 18342461451998610221 14866123 147 18410014377522051451 15021287 119 17676214562806993749 15183329 4 18186793686887000578 15230672 131 18044366141579720674 15348495 7 18059849614735497864 15352257 5 18408885135898024210 15537594 2 17967809440165137267 15799311 1 18337404793785405996 16110190 28 18410857659178044711 17492 89 17978510059742828515 17780758 139 18272933817331925857 21150785 3 14996293504926720712 21315763 191 18409452492029130892 21403212 168 18271814467899140585 23035841 295 18408041797283420600 23516275 137 18045803198961561522 23522609 53 18193587577567156388 23559900 14 18337942484862690240 4073 2 18263082287652151352 4093350 32 16343430483852564382 444769 64 18334860489318878690 445580 37 9943520860744701002 484985 159 18338510937412945295 5104073 3 18130505339779593632 559249 180 18411417298138818553 6371380 46 18272926086428119241 6437827 68 18409727353125496582 7226269 152 17846499193118406921 8863177 126 18340764948733490728 999808 66 17894923931668392449 > 516.87 19.65 3.11 1.02 25.79 1.73 0.02 6.49 -4.17 -2.51 -0.13 -1.11 -0.07 -0.68 > 1097.119 > 286.1 > 2 5 10 $$$$