7404199 -OEChem-04262420463D 47 49 0 0 0 0 0 0 0999 V2000 5.6734 0.1162 1.7351 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1749 -3.1935 -0.4131 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4474 -0.5933 0.3629 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3896 -1.7179 1.1748 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 5.1575 -0.3500 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2110 4.1679 0.3283 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5994 -0.5091 -0.7802 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6510 -0.8465 -0.1515 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9925 4.1254 -0.0240 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.8436 -1.0519 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6179 -1.6181 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0963 -2.5449 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9356 -3.0808 -1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 0.3791 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6254 0.4775 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6481 1.5675 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9721 1.7097 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9948 2.7998 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6569 2.8707 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8822 -0.7176 0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 -1.7070 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6986 -1.3878 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 -0.7727 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1498 -1.7109 -0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8577 -0.4764 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4635 -1.4142 -1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3175 -0.7969 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8387 0.7680 -1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7185 -0.5856 1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7066 -0.5883 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3637 -1.2035 -2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6350 -1.5501 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0469 -2.7032 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3079 -3.0143 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0272 -3.6354 -2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1405 -3.5540 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6900 1.5348 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0660 1.7647 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5593 3.6832 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -1.9110 1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9358 -2.6002 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1956 -0.5166 2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 -2.1899 -1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8156 -1.6670 -2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9056 0.8467 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2742 0.8718 -2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5676 1.5685 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 20 2 0 0 0 0 5 9 1 0 0 0 0 6 9 2 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 11 1 0 0 0 0 8 14 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 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 42 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M CHG 2 5 -1 9 1 M END > 7404199 > 1 > 1 38 50 59 82 8 17 34 36 71 68 15 80 33 63 76 77 3 75 45 40 39 10 51 60 31 81 12 32 84 35 61 16 74 58 43 70 2 37 14 53 66 4 41 6 29 65 46 22 47 27 11 69 72 5 24 55 79 49 73 25 28 56 52 20 57 21 67 42 9 18 54 7 83 19 26 62 44 30 13 78 23 64 48 > 34 1 -0.19 10 0.37 11 0.37 12 0.28 13 0.28 14 0.1 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 0.13 2 -0.56 20 0.63 21 0.42 22 -0.14 23 -0.15 24 -0.15 25 0.19 26 -0.15 27 0.08 28 0.28 3 -0.43 37 0.15 38 0.15 39 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 5 -0.52 6 -0.52 7 -0.36 8 -0.84 9 0.91 > 8.2 > 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 acceptor 1 8 cation 6 14 15 16 17 18 19 rings 6 2 8 10 11 12 13 rings 6 22 23 24 25 26 27 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0070FAA700000001 > 105.7003 > 50.83 > 10076449 9 18261108591978025327 10411042 1 18337670931850984835 10498660 4 18265892454588861096 10670039 82 18334583404737507188 10937287 8 17472695832547689921 11049842 53 17331944037634908403 11056379 131 18338520733410206383 11101153 10 18262525904635309724 11315621 246 18201721781884863718 11477941 20 18341610443195129284 11488393 25 17543633488420365291 12107183 9 17395847666853704658 12166972 35 17603587473564592558 12173636 292 17834665003503075541 12788726 201 18261108560700217379 13782708 43 18060142003710008358 14739800 52 18334284346286155848 14790565 3 17548134429421164609 15876981 60 18335145275583447669 15961568 22 18266451187227691920 16087824 20 18337668596111819669 16994733 274 15285626652776232831 17349148 13 17894352180931842218 1813 80 18271250520896167007 19319366 153 17606398753446556131 20101258 96 18410295830854523065 21033650 10 18118708546892959766 21049683 271 17970356025623464711 2132832 1 18113907090861391788 21344244 246 17907293613168498711 21796203 349 17975448950699161923 22393880 68 18198346156934362702 235170 7 17774443768160074934 23557571 272 18342743983336938670 23559900 14 18411689998249936905 255183 451 18053658359761020439 341906 21 18262794061208137592 376196 1 16671056155743787997 4280585 95 18267846441444380391 46194498 28 17989213659884768860 469060 322 18337969925603462931 497634 4 17704083871114075546 531348 171 18196095439257237454 6371380 46 18041278864287048827 6700243 42 17915208787255738404 6898599 12 18190741938373710125 7237137 82 18260827081654820871 7399639 24 18130776868044582498 7808743 9 18192714441059510904 > 523.78 14.4 4.85 1.24 20.39 7 -0.03 -8.11 -2.56 -7.2 -0.68 1 -0.56 -0.02 > 1121.766 > 291.7 > 2 5 10 $$$$