447048 -OEChem-04252411593D 59 62 0 1 0 0 0 0 0999 V2000 4.2201 -0.0548 0.9411 P 0 0 1 0 0 0 0 0 0 0 0 0 3.1807 2.5264 -0.0152 P 0 0 2 0 0 0 0 0 0 0 0 0 0.5435 -3.3117 0.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0635 -3.4979 -2.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 -1.7256 -3.0453 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7752 2.1665 -1.7528 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7065 -1.5420 0.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 3.4118 1.2392 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3415 3.5985 -1.3071 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 2.8408 -0.5595 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6305 1.7812 -3.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1379 0.9340 0.2595 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9095 0.0892 2.5223 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6433 0.2345 0.5608 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1905 3.1526 1.4763 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 2.9775 -0.8994 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5506 -2.3282 -0.3802 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7189 -1.8289 -0.2424 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 -1.3976 1.7249 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 -0.3900 2.9792 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8600 -0.3665 2.1669 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9117 -2.4089 -1.5794 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5139 -1.8360 -1.7052 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9124 -2.9551 -0.1550 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3025 -2.8562 -0.9264 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3799 -1.9335 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9560 2.4425 0.2804 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6970 2.8389 -0.4805 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9560 2.3048 -0.8471 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0956 1.6078 -1.8917 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5838 2.4393 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7148 -1.6822 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 -2.3914 -0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0659 -1.3814 0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5054 -0.7100 2.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 -0.7485 2.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 -1.6797 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 -0.8451 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 -3.8615 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5709 -3.7257 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 -1.0625 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3612 -2.3677 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8126 1.4817 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 3.9168 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8636 1.7577 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0227 0.5369 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 1.3528 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6297 2.9220 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9539 -3.8656 -2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8380 -1.4043 -3.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9343 -2.8550 -1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1832 3.1494 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6045 3.9885 -1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2944 1.0521 -3.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 -0.4751 3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2512 0.8731 3.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1546 0.1225 3.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5305 -0.6024 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 2.8134 2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 2 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 2 16 2 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 22 1 0 0 0 0 4 49 1 0 0 0 0 5 23 1 0 0 0 0 5 50 1 0 0 0 0 6 28 1 0 0 0 0 6 30 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 52 1 0 0 0 0 9 29 1 0 0 0 0 9 53 1 0 0 0 0 10 31 1 0 0 0 0 11 30 1 0 0 0 0 11 54 1 0 0 0 0 13 56 1 0 0 0 0 15 59 1 0 0 0 0 17 25 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 33 2 0 0 0 0 18 34 1 0 0 0 0 19 32 2 0 0 0 0 19 36 1 0 0 0 0 20 35 1 0 0 0 0 20 36 2 0 0 0 0 21 35 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 43 1 0 0 0 0 28 31 1 0 0 0 0 28 44 1 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 32 34 1 0 0 0 0 33 51 1 0 0 0 0 34 35 2 0 0 0 0 36 55 1 0 0 0 0 M END > 447048 > 1.6 > 1 96 107 135 71 114 2 113 64 105 118 3 17 100 132 31 39 66 84 72 115 94 37 131 109 5 76 8 98 61 91 90 104 53 30 134 35 81 95 89 117 120 125 27 82 59 78 128 92 21 62 130 36 108 33 13 129 16 119 101 123 18 85 40 124 88 34 47 77 103 69 19 106 57 111 48 73 127 70 67 20 68 79 41 28 58 87 121 112 14 74 54 51 122 102 99 63 86 22 10 97 15 12 49 29 46 60 116 4 44 93 80 45 32 126 23 50 6 55 7 25 65 110 56 24 133 11 38 52 43 42 83 9 26 75 > 47 1 1.51 10 -0.55 11 -0.68 12 -0.54 13 -0.77 14 -0.7 15 -0.77 16 -0.7 17 0.05 18 -0.57 19 -0.57 2 1.51 20 -0.62 21 -0.9 22 0.28 23 0.28 24 0.28 25 0.54 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.56 31 0.28 32 0.11 33 0.04 34 0.23 35 0.41 36 0.47 4 -0.68 49 0.4 5 -0.68 50 0.4 51 0.15 52 0.4 53 0.4 54 0.4 55 0.15 56 0.5 57 0.4 58 0.4 59 0.5 6 -0.56 7 -0.55 8 -0.68 9 -0.68 > 11 > 25 1 11 acceptor 1 11 donor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 21 cation 1 21 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 17 18 33 cation 3 17 19 32 cation 3 19 20 36 cation 5 17 18 32 33 34 rings 5 3 22 23 24 25 rings 5 6 27 28 29 30 rings 6 19 20 32 34 35 36 rings > 36 > 8 > 0 > 0 > 0 > 0 > 1 > 3 > 0006D24800000001 > 46.5398 > 127.588 > 10708813 3 17837779185072289666 10721379 63 9434642389359117995 11578080 2 18197229043970970571 12107698 1 18188474861629787130 12156800 1 17314535658815277245 12422481 6 18334870411247233569 12539773 59 17339004461263263438 13122387 1 17833543492804694396 13965767 371 18197517309364491592 14840074 17 18119544368512831472 15276724 80 18338519759745016124 20764821 26 18339089168284485804 3027735 51 18268422602585004277 35225 105 17245006838674413359 4112364 45 17197173702902051753 469060 322 18338504343815037474 5081480 168 17201100088456379630 > 641.49 7.88 5.34 2.81 5.04 1.85 -0.11 2.25 3.28 0.44 -2.27 -1.65 -0.59 1.85 > 1338.182 > 366.5 > 2 5 10 $$$$