1804591 -OEChem-05231306463D 53 57 0 1 0 0 0 0 0999 V2000 -0.7564 0.8574 0.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -3.7049 -0.0159 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4841 2.9693 0.7248 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 -1.9360 0.1918 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.3556 0.1568 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7310 -0.2092 -1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8052 -0.1567 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0893 1.4271 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3262 1.2549 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1424 2.5158 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2825 2.2534 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3050 -0.8762 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0223 -0.4867 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0502 -1.3886 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4249 -0.9420 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1915 -2.7420 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7399 1.8308 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 -2.2431 -0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 -3.2586 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4602 -3.1667 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7331 -1.5986 0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2301 -0.2576 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1593 0.0800 -1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7561 0.6332 1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6212 1.3259 -1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2179 1.8791 0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1504 2.2255 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6433 3.5579 -0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0008 0.4578 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7497 -1.2008 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4384 -0.6088 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6566 -0.7669 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7924 1.6489 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1261 1.1884 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6991 3.4844 0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5311 2.6482 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8830 1.9228 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7977 3.2043 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4009 -0.7718 1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 0.0122 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4733 -2.6431 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 -4.0073 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 -3.3081 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 -4.2186 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4856 -2.3423 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6683 -1.6294 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7643 -0.6108 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8157 0.3755 2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5675 1.5824 -2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6297 2.5708 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7035 3.4960 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0835 3.9101 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5208 4.3126 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 17 2 0 0 0 0 4 15 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 1804591 > 0.8 > 1 7 5 3 12 9 10 11 6 8 2 4 > 31 1 -0.23 10 0.14 12 0.03 13 0.08 14 -0.14 15 0.41 16 0.08 17 0.71 18 -0.15 19 0.55 2 -0.36 20 -0.15 21 0.41 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 0.14 3 -0.57 4 -0.81 41 0.15 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.17 50 0.15 6 0.14 8 -0.12 > 3.8 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 6 1 5 8 12 13 17 rings 6 12 13 14 16 18 20 rings 6 2 4 14 15 16 19 rings 6 22 23 24 25 26 27 rings 7 5 6 7 8 9 10 11 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 001B892F00000001 > 90.3613 > 40.659 > 10411042 1 17474664430618394759 10498660 4 18340769364175966850 10670039 82 18337399253689317572 10906281 52 18272097067808804555 10937287 8 18408886265469401502 11135609 187 18336254717808925925 1200032 147 17967543402308683896 12422481 6 17240758445850576989 12788726 201 17632301112186588169 12925494 130 17904756679204136317 1361 2 18335423486633445440 13617811 41 18337657698951718493 13911852 28 9655586196816664548 14114211 68 18338536165591399014 14114211 80 18130799957783568923 14251764 75 18410017658375730128 14394314 77 18412548713011477657 1454969 45 18412542124889380311 14739800 52 17906435982222039688 14767858 380 18268974536095186903 14787075 74 18336262362977027411 14790565 3 18341615867638473425 14840074 17 17894917346977632220 14849402 71 18262518066499654354 14932702 115 18130505344391000880 15001296 14 18261673761611997268 15297060 5 18271530883576191824 15840311 113 18265620888544950589 19319366 153 18261382351980649715 22149856 69 18271253716741777803 23522609 53 17988376871169606441 23559900 14 17911512100051001983 245318 6 17968392241932485988 3472631 163 18411985792879182308 34797466 226 15553864677366187099 350125 39 18195806263192908658 3680242 22 18335979788166838416 437795 139 14564243834044452259 437795 163 18339356466455575319 44802255 64 17413325907985353452 474 4 18040434382793983786 5104073 3 18186796985105522802 5312544 6 18337391530683848282 53794403 172 18409454670131093670 550186 72 18409446978051271693 6034566 193 18338530727777946961 6036956 94 16890900765354606180 67856867 119 18264481789401805890 7288768 16 17894912979159448154 7808743 9 18339076098788791802 9981440 41 18335135440667840106 > 553.64 14.41 4.35 1.03 0.98 1.19 0.07 -13.27 0.44 1.79 0.06 0.83 -0.27 -2.02 > 1217.21 > 294.3 > 2 5 10 $$$$