70024498 -OEChem-03282418333D 63 66 0 1 0 0 0 0 0999 V2000 6.0783 -1.2431 -1.1809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 0.0403 1.5822 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5324 -0.7306 0.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6339 1.8854 -0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0338 -1.4040 0.6979 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.3254 0.1946 1.2739 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7080 1.8002 -0.4027 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8636 2.9040 -1.4922 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8540 -2.0820 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6989 -1.3223 -1.5917 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1010 -1.9276 1.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4121 -1.5718 1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7032 -1.3757 1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4105 -1.1085 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6654 -1.9947 -2.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8551 0.7506 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7242 -0.0198 1.4548 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4306 1.2727 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5109 0.5482 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8088 1.1179 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 1.6716 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 2.2057 -0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2629 -0.9145 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 2.3882 -0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9689 -0.5752 2.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4533 -1.9080 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5691 -0.7453 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 2.6634 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 3.2089 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9501 -2.7324 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0658 -1.5696 -1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2563 -2.5631 -1.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 3.1364 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 -2.0619 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1639 -3.1336 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3358 -0.2925 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 -3.0245 1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 -1.5962 2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6399 -2.6175 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5697 -0.9611 2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0374 -1.7615 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2907 -1.6922 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 -2.0544 -3.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2802 -1.4371 -3.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0832 -3.0063 -2.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2492 0.9445 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8268 -0.1610 1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7125 -0.5554 1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7393 3.1006 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 -1.5453 2.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5787 0.1061 3.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0392 -0.7172 3.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4387 -2.0843 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2104 0.0240 0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8701 3.2289 -1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3216 -3.5091 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0831 -1.4383 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0726 3.7680 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5026 3.7283 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6435 -3.2056 -2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6023 2.5651 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 2.6180 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9510 4.1368 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 14 2 0 0 0 0 4 21 1 0 0 0 0 4 29 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 6 48 1 0 0 0 0 7 20 2 0 0 0 0 7 28 1 0 0 0 0 8 22 1 0 0 0 0 8 28 2 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 17 23 1 0 0 0 0 17 25 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 47 1 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 30 1 0 0 0 0 26 53 1 0 0 0 0 27 31 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 33 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 70024498 > 1.2 > 2 129 41 70 72 51 59 75 61 31 117 66 86 64 15 105 56 98 106 87 48 124 116 65 27 73 39 57 97 120 25 131 88 32 37 115 53 3 6 83 132 96 16 18 77 113 95 118 28 30 80 12 33 45 13 121 133 104 7 109 34 58 46 43 29 23 90 85 110 122 76 123 54 8 22 93 63 40 119 24 107 74 102 78 92 82 71 26 111 127 44 9 67 4 112 84 55 17 130 101 89 1 128 52 79 108 91 69 19 21 49 114 42 125 126 14 11 81 62 94 60 38 100 20 5 99 50 47 10 103 35 36 68 > 38 1 -0.43 10 0.28 11 0.27 12 0.33 13 0.28 14 0.66 16 0.08 17 0.51 19 -0.15 2 -0.36 20 0.41 21 0.08 22 0.31 23 -0.14 24 -0.15 26 -0.15 27 -0.15 28 0.47 29 0.28 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 -0.36 47 0.15 48 0.4 49 0.15 5 -0.81 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.87 60 0.15 7 -0.62 8 -0.62 9 0.27 > 10 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 3 6 7 20 cation 3 7 8 28 cation 6 1 5 9 10 12 14 rings 6 16 18 19 21 22 24 rings 6 23 26 27 30 31 32 rings 6 7 8 18 20 22 28 rings > 33 > 2 > 0 > 0 > 0 > 0 > 1 > 6 > 042C7D3200000002 > 113.2227 > 55.998 > 10 15 13901907808669694571 10042902 136 18343581880354851455 10319926 262 16056614148863817371 11135609 12 18060133249737743727 11497681 19 18270956980991915717 12107698 1 18408880737292389234 12128747 34 16415206602961390331 12422481 6 17846506928486324095 12522641 33 18191584358276826804 13690498 29 18260548870900890405 13782708 43 18410016541414986992 13914758 101 12685090380674899858 14068700 675 18411412904197475017 14117953 113 18342166762267678343 14347332 77 18409448072687157181 14556957 393 17385730149458437543 14767858 380 17749394749916875546 15001296 14 18338231699349278495 15352257 5 17632298938933486670 15361156 5 18113903728292602693 19841028 212 18266735965139969019 20028762 73 17979068619707118348 20775438 99 18337956809095827394 23559900 14 17968091997653642617 25222932 49 18336823109781225702 2838139 119 12035453856308717079 7237137 82 18114460046557562613 > 635.72 18.55 3.83 2.06 0.85 1.9 -0.02 -14.89 2.66 -1.13 1.75 0.23 -1.09 -0.2 > 1358.232 > 350.2 > 2 5 10 $$$$