6219091 -OEChem-04252411073D 62 65 0 0 0 0 0 0 0999 V2000 6.5480 -0.6223 -1.5658 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.4012 -2.0613 -0.9696 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.6495 -3.3025 -1.2782 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.3673 -2.9219 0.7389 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7128 1.3373 1.5659 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0611 3.2314 0.5701 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 0.2857 -3.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 1.5983 -1.9811 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0546 1.9774 0.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4327 -1.0364 0.9773 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8704 -0.2259 0.7080 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3289 -0.4449 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 0.4217 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7274 0.0918 1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.7159 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4248 -0.6916 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 1.9943 0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 1.6814 0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 1.0440 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4263 -0.5322 1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0139 -1.0462 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7532 -1.2292 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 -0.2193 1.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3018 -1.2054 -1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8211 -1.5840 1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 0.2555 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1888 -0.1072 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3587 0.5361 -2.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3407 -1.5568 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1058 -1.7441 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9317 0.7857 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2601 3.6170 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2850 -1.1194 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9856 -1.2367 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6544 1.1364 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7691 0.1259 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9538 1.2540 -0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1573 -2.3250 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 4.5542 -1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 0.3083 1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8106 -1.5318 -1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4066 -0.9707 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5509 2.4260 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7761 -1.5176 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5793 -0.9785 2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4927 -1.0607 -2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6487 -1.7328 2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2734 -0.5089 0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8264 -0.1830 2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3453 -1.6849 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9262 -2.0172 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2604 2.7421 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 4.1251 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5934 -1.1667 0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6094 -2.2078 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0860 2.0537 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7782 0.2376 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3318 2.2233 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8768 5.4370 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8275 4.0621 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7262 4.8796 -2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 1.0605 -3.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 38 1 0 0 0 0 5 19 1 0 0 0 0 5 26 1 0 0 0 0 6 17 1 0 0 0 0 6 32 1 0 0 0 0 7 28 1 0 0 0 0 7 62 1 0 0 0 0 8 28 2 0 0 0 0 9 31 2 0 0 0 0 10 15 2 0 0 0 0 10 22 1 0 0 0 0 11 27 1 0 0 0 0 11 31 1 0 0 0 0 11 54 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 40 1 0 0 0 0 16 28 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 20 23 2 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 45 1 0 0 0 0 24 29 1 0 0 0 0 24 46 1 0 0 0 0 25 30 1 0 0 0 0 25 47 1 0 0 0 0 26 31 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 34 1 0 0 0 0 27 35 2 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 32 39 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 33 38 1 0 0 0 0 34 55 1 0 0 0 0 35 37 1 0 0 0 0 35 56 1 0 0 0 0 36 37 2 0 0 0 0 36 57 1 0 0 0 0 37 58 1 0 0 0 0 39 59 1 0 0 0 0 39 60 1 0 0 0 0 39 61 1 0 0 0 0 M END > 6219091 > 1.2 > 7 20 90 52 40 34 49 94 51 100 39 19 95 48 47 38 86 73 71 60 16 36 105 102 80 44 89 78 27 32 62 56 83 14 15 99 84 28 59 92 53 11 21 87 42 58 67 85 61 75 54 23 72 46 68 12 66 77 43 104 26 33 88 18 79 22 30 81 45 64 98 57 69 8 74 91 35 93 65 101 50 63 10 25 37 41 103 76 55 97 17 96 24 1 29 31 70 5 13 9 6 82 4 3 2 > 52 1 -0.08 10 -0.57 11 -0.55 12 -0.09 13 0.03 14 -0.18 15 0.33 16 0.2 17 0.08 18 -0.15 19 0.08 2 -0.34 20 -0.15 21 0.04 22 0.23 23 -0.15 24 -0.15 25 -0.15 26 0.34 27 0.12 28 0.66 29 -0.15 3 -0.34 30 -0.15 31 0.57 32 0.28 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 1.16 4 -0.34 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 50 0.15 51 0.15 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.36 62 0.5 7 -0.65 8 -0.57 9 -0.57 > 12 > 12 1 10 acceptor 1 11 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 28 anion 5 1 10 15 21 22 rings 6 13 17 18 19 20 23 rings 6 21 22 24 25 29 30 rings 6 27 33 34 35 36 37 rings > 39 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 005EE55300000007 > 111.2058 > 61.043 > 10 15 9367347033610082977 10483366 6 16370729214307682180 11135609 99 17704067434606243821 11409948 41 17386278793361995626 11409948 8 17346587592146423170 11607047 74 18199467852406053552 11621639 179 13118272685819784202 11672396 167 17703219725049965535 12047536 79 12462475530111837459 12522641 68 12251904798302275441 12539745 222 17774723060808590137 14068700 675 18341897394403283497 15065858 18 18060133211763500482 15264996 74 17677609753480804037 15347590 135 13470694728212529138 15350500 16 18335422352988276708 15510800 12 17489599960709893071 1754911 235 15574433223912140147 18335252 114 16081368557397965546 19303781 99 18201710813059934119 20105231 36 18335988679831128131 2026 5 18059579053192104127 21102433 48 18336821984938326898 212700 22 17989484104425965439 21792961 116 17385733460783653961 23576562 1 17459759309900647419 249057 3 16660371380848519410 3178227 256 14333403446552017074 3633792 109 16081095853546242736 3711267 37 12179850463622103087 3991529 128 8358253769818654327 4149490 64 17846212314851031914 4461854 278 15339116849094371036 474113 269 17458341885316225410 4760202 170 15936419970385423974 54039377 194 18273213110554738875 5719381 82 18273497888451445251 59682541 35 16271924904933983842 6201320 82 14418956386586544735 636775 8 18344146995235384763 > 745.32 37.78 3.27 1.95 20.76 2.75 0.72 -39.27 9.06 5.64 0.92 -2.16 0.22 -1.83 > 1606.842 > 414.5 > 2 5 10 $$$$