72675394 -OEChem-03192401113D 70 75 0 1 0 0 0 0 0999 V2000 -7.5990 -0.1210 2.1773 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 4.3056 -0.4268 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 2.9148 2.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0226 -5.7078 -0.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 2.3265 0.4229 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7528 0.6445 -0.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4854 -0.9575 0.4777 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 0.4334 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4489 1.8113 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3207 -0.4552 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3533 0.6334 -1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0996 -0.1757 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9452 1.4892 0.7499 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5772 0.0619 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1837 4.0557 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7081 1.3343 -1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4154 0.5792 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8352 3.5798 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4993 -1.8544 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 3.6037 -1.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 5.0246 -1.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8588 -2.1367 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4006 1.7221 2.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0457 1.3014 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6524 -2.9151 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9142 -0.8228 0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3996 -3.4175 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -4.2011 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1938 0.3914 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5329 -4.4477 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8786 0.5605 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5723 -0.6213 -1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9419 -0.2829 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6354 -1.4649 -1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3205 -1.2956 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4185 -5.8959 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 2.5612 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.7050 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4221 -0.3424 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 1.1989 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 -0.2037 2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 -1.2176 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7508 1.7649 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8997 4.2292 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 1.3286 -2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 2.3866 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1849 0.0314 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3575 1.5811 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7626 3.4089 -2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 2.9628 -2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3595 5.3385 -2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0326 5.7862 -1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0410 0.9182 2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5586 1.8207 2.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1793 1.5824 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1084 2.2457 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -2.7525 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4368 -1.4260 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1490 -1.1767 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 0.2125 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4610 -3.5535 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 -5.0099 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4371 3.0494 3.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5943 1.3449 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0464 -0.7634 -2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9300 -2.2536 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1482 -1.9523 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6332 -6.9552 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6936 -5.6843 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0217 -5.3264 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 18 2 0 0 0 0 3 23 1 0 0 0 0 3 63 1 0 0 0 0 4 30 1 0 0 0 0 4 36 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 24 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 17 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 13 43 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 19 22 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 27 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 29 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 28 2 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 30 2 0 0 0 0 27 61 1 0 0 0 0 28 30 1 0 0 0 0 28 62 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 31 33 1 0 0 0 0 31 64 1 0 0 0 0 32 34 2 0 0 0 0 32 65 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > 72675394 > 1 > 7 89 22 65 45 71 54 87 66 60 91 24 50 21 78 49 57 83 86 101 41 27 69 94 61 77 73 3 103 42 38 100 76 2 25 63 90 102 72 88 37 96 68 81 93 51 23 74 64 10 47 48 26 92 97 62 1 104 39 17 29 32 46 40 98 70 30 82 52 36 84 18 80 75 20 53 28 44 35 99 16 6 85 58 31 34 67 43 95 33 13 19 59 9 15 5 55 11 14 79 56 12 8 4 > 46 1 -0.19 10 -0.18 13 0.48 14 -0.33 15 -0.1 16 0.27 17 0.27 18 0.63 2 -0.57 20 -0.2 21 -0.2 22 -0.15 23 0.28 24 0.41 25 -0.15 26 0.26 27 -0.15 28 -0.15 29 -0.14 3 -0.68 30 0.08 31 -0.15 32 -0.15 33 0.19 34 -0.15 35 -0.15 36 0.28 4 -0.36 44 0.1 49 0.1 5 -0.66 50 0.1 51 0.1 52 0.1 57 0.15 6 -0.81 61 0.15 62 0.15 63 0.4 64 0.15 65 0.15 66 0.15 67 0.15 7 0.05 8 0.18 9 0.3 > 8.2 > 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 7 10 14 19 22 rings 6 19 22 25 27 28 30 rings 6 29 31 32 33 34 35 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 16 17 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454F04200000007 > 97.3747 > 55.998 > 10258939 38 18047175360014688578 10319688 140 18408609166684187431 11062273 23 17041193542430498184 11181472 205 18411142421240008509 11445158 3 18115006602784495596 11621639 148 18408317792815447506 11763715 3 17832166938606698270 13140716 1 18199446905717863754 1361 2 18339074990418074123 13690498 29 17405722380598482334 13692114 37 17907282600993800875 13782708 43 17897725358020652739 14004853 49 18051701236861670499 140371 6 18335988571348812256 14294032 229 17688596378269959528 14790565 3 17905609156948904775 15324884 4 17904163033335104916 15392192 104 18117569633751649075 16090146 7 18198637716546869896 17492 89 18341608154124902139 19315958 150 18335708287127633739 19319366 153 18129369570195997581 1979834 28 18410284839421679233 21049683 271 18339928092000120310 21716022 299 18194987161821958364 23559900 14 18339346471612931597 24771750 20 18115884056134680228 255183 451 18197783206316049943 3178227 256 18409731768188093442 32027 91 18338228246976476111 4144715 1 18264770944466097249 4435113 14 17823433750408665859 46194498 28 18187078455813379709 563151 40 18053390087033151751 6679774 75 18188198919114545930 86090 222 17676778591572718843 9831232 110 18408603639631288535 > 701.04 14.67 7.47 1.58 38.35 5.24 0.29 4.12 2.48 -17.32 -3.32 -0.02 -1.4 -0.17 > 1529.396 > 386.4 > 2 5 10 $$$$