72675392 -OEChem-05052400363D 79 84 0 1 0 0 0 0 0999 V2000 -2.4176 3.9816 1.9641 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9671 -1.4885 0.7888 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 5.2526 -1.5788 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0448 -1.6197 -2.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0430 -2.6602 0.8015 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7604 0.4860 1.0336 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 3.5510 0.1139 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0260 -0.5094 -0.3297 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7316 0.0033 0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8895 -0.4202 1.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 -0.8874 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 -0.1982 1.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 1.4687 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 -1.9331 2.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8906 -2.3836 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2676 2.3093 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6678 1.9648 0.9258 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1694 -4.0975 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8040 -4.7987 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9179 2.2376 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0268 -6.2900 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2132 -4.3031 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4404 3.5366 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0396 -6.6804 -0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8114 -5.4037 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0740 2.6365 2.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8699 -0.2677 0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2586 1.9655 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9979 0.4833 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2368 4.5703 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0664 2.9886 -0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5621 4.2731 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6890 -1.2500 -1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3414 0.1293 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7816 -2.2706 -1.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3950 -0.9244 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7915 6.5479 -1.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8089 0.0977 2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8563 -0.1181 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 -0.6004 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1244 -0.7171 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 -1.2583 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5406 0.2264 2.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -2.1375 2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0738 -2.2639 2.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0396 -2.7542 0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9981 -2.8950 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3267 2.3146 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8137 -4.2725 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 -4.5517 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1802 -4.6897 -1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 -6.4743 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1011 -6.8682 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8041 -4.1998 0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2188 -3.3365 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4931 4.3561 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5246 -7.0498 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7031 -7.4779 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8847 -5.5163 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6833 -5.1634 -2.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 2.6158 2.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9555 2.1492 2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6775 0.9698 -0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6551 1.0078 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3715 1.2147 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7813 5.5449 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0975 2.7672 -1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6779 4.3889 2.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7355 -1.7814 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6066 -0.5560 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3119 0.8818 -1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6263 0.6323 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5630 -2.7792 -2.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8495 -3.0370 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5180 -1.6439 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3640 -0.4431 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5724 7.2026 -2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 6.9710 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9755 6.5417 -2.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 68 1 0 0 0 0 2 27 2 0 0 0 0 3 32 1 0 0 0 0 3 37 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 27 1 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 7 56 1 0 0 0 0 8 29 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 17 26 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 51 1 0 0 0 0 20 23 2 0 0 0 0 20 28 1 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 30 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 28 31 2 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 32 2 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 31 67 1 0 0 0 0 33 35 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 36 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 M END > 72675392 > 1.2 > 1 9 57 15 30 14 34 67 52 27 50 33 16 37 76 21 22 51 23 40 77 39 43 3 65 73 79 42 58 61 64 26 7 36 11 32 13 60 29 19 70 20 78 54 56 63 17 4 82 41 28 55 59 8 81 18 25 74 71 12 75 80 47 35 68 69 45 83 53 44 66 10 2 5 31 72 48 49 46 24 38 62 6 > 34 1 -0.68 12 0.3 13 -0.18 14 0.27 15 0.27 16 -0.33 17 0.48 18 0.27 2 -0.57 23 -0.15 26 0.28 27 0.57 28 -0.15 29 0.33 3 -0.36 30 -0.15 31 -0.15 32 0.08 33 0.27 34 0.27 35 0.28 36 0.28 37 0.28 4 -0.56 5 -0.81 56 0.27 6 -0.66 63 0.15 66 0.15 67 0.15 68 0.4 7 0.03 8 -0.81 9 0.18 > 10.8 > 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 cation 5 19 21 22 24 25 rings 5 7 13 16 20 23 rings 6 20 23 28 30 31 32 rings 6 4 8 33 34 35 36 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454F04000000001 > 89.987 > 76.3 > 10010297 198 18124627291152385401 10290309 65 17976272548995128394 10319688 45 17691403005968845050 10622 236 18199743653318885775 10940486 97 17838343981946336673 11062273 19 18335982055476761194 11069576 57 18340194272081026567 11093857 51 18268694181819791746 11315621 246 17550110260311189310 11477941 20 17905900180387624638 11763715 3 17976554810151594006 11991303 11 17540540549062428116 12293681 160 17983307207284299161 13540713 5 18129674002290078449 13690498 29 17764029064841315882 13692115 46 17041776292067194085 13757389 114 17257942489890630268 13911987 19 18048886483158727825 14068700 675 18057317289238862835 14114206 34 17172661155246667707 14856354 85 16624608438063360906 15198563 99 17833553388488869214 15664458 157 17688313808498055575 15705408 1 18263376802091356180 15803439 3 17903355149574744750 15878777 1 17131288877866764362 16989713 51 17621879795325036230 19319366 153 18198053879681619663 21716022 299 18413110545776568623 23576562 1 18118403935101869429 24180151 248 18187356620072023077 25019877 29 17756153632681462181 255183 451 18269552737245620519 3103668 31 16895111915983691222 3383291 50 18051430740702446968 3388396 114 18047784541201871022 3534868 343 18413666920151293145 4017518 198 18267307711502234948 44280117 145 17768249012655882054 45266715 3 18268163109657071220 46194498 28 18115285857611227839 6058803 2 18200608999145805177 > 718.04 12.66 11.18 1.86 21.1 5.41 -0.32 -18.64 7.92 -22.9 6.45 0.8 0.41 -4.43 > 1540.391 > 395.8 > 2 5 10 $$$$