70144374 -OEChem-05052411013D 78 81 0 0 0 0 0 0 0999 V2000 2.4926 0.1880 1.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3821 -0.3445 1.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1276 -1.1076 0.5839 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4684 -4.8965 -0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8379 -0.8804 2.2121 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4424 -6.1508 -0.7771 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 2.5731 0.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1293 4.0968 1.6155 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 1.0157 -0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7751 -0.2793 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3311 2.2467 -1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 1.2484 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4184 3.2072 -0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8825 3.2155 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2314 -0.5045 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1073 -1.5354 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 3.4399 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0511 2.6372 -2.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4842 4.5440 -1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 0.3089 1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 3.9710 -3.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2381 4.9081 -2.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 0.0167 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3630 -2.5876 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1252 -1.2283 -1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 -1.6128 -1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9565 -0.1856 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 -3.7173 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4345 -1.4307 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1645 -2.7423 -1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5444 3.8748 1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8405 5.5310 1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8502 -0.9093 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 -3.7947 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0673 -0.7241 2.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5737 -0.7012 2.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4934 -0.5476 1.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7557 -4.9154 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7901 -0.0392 1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0711 -6.1880 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 -0.2490 -2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 2.6128 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3919 4.1558 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 2.4540 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2613 3.9990 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 1.9214 -3.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0683 5.2820 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5482 4.2780 -3.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 5.9389 -2.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 0.5838 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3258 -2.5776 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 -1.6404 -2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7481 -0.8028 -2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2107 0.2473 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0613 -4.5321 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1262 -1.9956 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1346 -2.7344 -1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8243 4.2726 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1788 4.3480 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7810 2.8051 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4803 6.0190 2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0076 6.0247 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8112 5.7269 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 -0.4200 3.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6887 -1.7333 1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8645 -0.9845 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9621 0.3080 2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0467 -1.3881 2.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8712 -0.9912 2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3814 0.5441 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6303 -4.8587 -2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3838 -4.0863 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7907 -0.3710 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6990 -0.1106 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6605 0.9983 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5416 -7.1672 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3340 -6.0513 1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8463 -5.4186 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 35 1 0 0 0 0 2 20 2 0 0 0 0 3 33 1 0 0 0 0 3 37 1 0 0 0 0 4 34 1 0 0 0 0 4 38 1 0 0 0 0 5 37 1 0 0 0 0 5 39 1 0 0 0 0 6 38 1 0 0 0 0 6 40 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 17 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 20 1 0 0 0 0 13 19 2 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 23 2 0 0 0 0 15 25 1 0 0 0 0 16 24 2 0 0 0 0 16 26 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 27 1 0 0 0 0 23 50 1 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 25 29 2 0 0 0 0 25 52 1 0 0 0 0 26 30 2 0 0 0 0 26 53 1 0 0 0 0 27 33 2 0 0 0 0 27 54 1 0 0 0 0 28 34 2 0 0 0 0 28 55 1 0 0 0 0 29 33 1 0 0 0 0 29 56 1 0 0 0 0 30 34 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 70144374 > 1.4 > 1 2 12 11 14 3 7 10 8 13 4 6 9 5 > 50 1 -0.43 10 0.47 12 -0.24 13 -0.15 14 0.26 15 -0.14 16 -0.14 17 0.27 18 -0.15 19 -0.15 2 -0.57 20 0.81 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.27 32 0.27 33 0.08 34 0.08 35 0.28 37 0.56 38 0.56 39 0.28 4 -0.36 40 0.28 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.56 7 0.05 8 -0.81 9 -0.18 > 15 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 5 7 9 11 12 13 rings 6 11 13 18 19 21 22 rings 6 15 23 25 27 29 33 rings 6 16 24 26 28 30 34 rings > 40 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 042E517600000001 > 132.8919 > 55.988 > 10290309 65 18196627685248231898 11297750 10 18191304875467907911 11578080 2 18053655880693763477 12539747 363 18196102035862605466 14400156 96 18273492378213626219 14918310 93 18341622507715650092 16090146 7 17619328245120663639 20739085 24 18335698398905058445 21049683 271 18265071179100198126 21639891 77 17905607696644485486 57527358 35 15912186802116625374 57527585 103 17759507881395828113 9896288 288 17546164563918317962 > 778 12.56 9.39 2.55 27.74 4.19 -0.34 5.42 12.36 -20.45 -3.09 0.75 -2.35 4.07 > 1655.84 > 434.8 > 2 5 10 $$$$