56589425 -OEChem-04262418093D 82 86 0 1 0 0 0 0 0999 V2000 -1.6975 1.6501 0.9758 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3326 2.0281 0.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2930 -1.4518 -0.6478 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 -3.9786 -1.6831 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 3.1656 -2.3124 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 0.0631 0.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2212 -0.3326 1.8603 N 0 0 1 0 0 0 0 0 0 0 0 0 0.3393 2.9975 -0.4293 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9539 3.8323 1.4207 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8681 -0.7806 1.1413 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9256 0.4355 0.9502 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9892 -0.8154 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 0.5671 2.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1572 -0.5149 1.2578 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0905 -2.1012 1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3110 1.3554 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9332 2.1184 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2066 1.9867 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4787 -0.6336 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3190 0.3269 2.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1302 0.2039 0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9472 -0.5682 3.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9256 2.7897 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4735 2.5218 -2.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 -0.8795 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 3.3077 -2.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4594 3.1730 -2.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 -1.9396 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3482 -0.8234 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 -2.9438 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5566 3.1678 -1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1126 -1.8277 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4846 -2.8877 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 3.4000 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0068 3.0337 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5733 3.9823 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 -4.5758 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0731 3.2690 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7038 4.1752 1.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4739 -4.8861 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2435 -4.8684 -1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 -5.4891 0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 -5.4713 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 -5.7814 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3412 -0.7070 2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4313 0.3154 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5884 -0.5505 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 -1.8308 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 0.3310 3.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4446 1.6007 2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8321 -1.5190 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6398 -2.2493 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7858 -2.9356 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3444 -2.1993 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2240 -1.1224 1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9023 0.3209 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7533 1.3124 2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3557 0.4800 3.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9816 -0.1812 3.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5939 0.6685 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7715 0.9803 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2832 -1.0175 3.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 0.3566 3.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7677 -1.2795 2.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4613 2.4387 -2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4536 3.8690 -2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6653 3.5929 -3.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3798 2.8452 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1579 -1.5297 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 -1.9399 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8514 -0.0058 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1967 -1.7845 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0853 -3.6673 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1766 2.5704 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6136 4.3128 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0839 2.9987 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6315 4.6308 2.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3707 -4.6886 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1812 -4.6282 -2.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4467 -5.7338 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 -5.6983 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6134 -6.2503 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 69 1 0 0 0 0 4 30 1 0 0 0 0 4 37 1 0 0 0 0 5 31 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 31 1 0 0 0 0 8 68 1 0 0 0 0 9 38 2 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 45 1 0 0 0 0 11 13 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 25 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 65 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 28 30 1 0 0 0 0 28 70 1 0 0 0 0 29 32 2 0 0 0 0 29 71 1 0 0 0 0 30 33 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 35 74 1 0 0 0 0 36 39 2 0 0 0 0 36 75 1 0 0 0 0 37 40 2 0 0 0 0 37 41 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 40 42 1 0 0 0 0 40 78 1 0 0 0 0 41 43 2 0 0 0 0 41 79 1 0 0 0 0 42 44 2 0 0 0 0 42 80 1 0 0 0 0 43 44 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 M END > 56589425 > 1.2 > 2 48 29 68 99 103 66 104 57 106 89 90 52 98 54 96 72 24 31 47 65 112 83 78 111 5 61 46 37 17 84 27 113 107 35 9 7 70 97 92 32 73 30 62 67 95 79 10 4 105 91 59 34 18 11 94 109 58 100 81 85 40 86 33 82 64 110 26 21 93 108 45 20 50 42 71 8 19 76 53 55 49 88 63 101 6 15 41 12 38 80 102 39 28 69 74 56 60 16 44 87 13 51 75 1 25 22 43 3 77 23 36 14 > 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 0.54 32 -0.15 33 -0.15 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 > 12 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 30 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings > 44 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 035F7C7100000002 > 164.5768 > 65.975 > 11285246 1 16321742342216586550 11513181 2 18411135874712206935 12422481 6 18189316018058918560 1361 2 18338519741499549367 13692114 37 17980193407454145505 14040221 310 16613934289546553926 20775438 99 17829568883209692549 4093350 32 18411422821910256761 46194498 28 18409449176271822818 > 856.23 10.91 9.2 2.33 9.7 9.67 0.18 -4.18 1.73 -8.08 -3.21 0.63 -1.13 3.3 > 1849.536 > 464.6 > 2 5 10 $$$$