5766800 -OEChem-05102412323D 53 55 0 0 0 0 0 0 0999 V2000 -1.7966 2.3048 -0.1463 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1450 0.4885 0.8014 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 0.5417 1.9281 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2839 2.9054 -1.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0506 -0.4249 0.9056 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 1.4076 -0.1735 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 -1.7840 -0.0742 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 2.7575 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 2.9800 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6272 -0.9377 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4083 0.3951 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5842 2.7343 -0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7801 2.0406 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0460 1.5811 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 -1.2263 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 -2.5106 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2822 -1.4733 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0465 -0.3495 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2482 0.2254 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0059 2.5151 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4251 -0.2019 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1828 2.0880 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -2.5769 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 -3.3735 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0802 -0.3063 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3923 0.7295 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8175 -3.5508 0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5483 -4.3473 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9416 0.6754 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6676 -4.4359 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 1.1286 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1161 3.4147 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4139 2.9904 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1708 4.0113 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 2.3106 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9895 1.1938 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 1.2685 -1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9662 2.9503 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 -2.6906 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0466 -2.1704 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5032 -0.5067 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8521 3.5758 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5886 -1.2597 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9359 2.8131 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9773 -1.8976 1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 -3.3156 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2312 -0.8835 -1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3088 0.3968 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6894 -3.6192 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4369 -5.0311 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8908 1.0110 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 -5.1926 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5888 1.8639 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 18 1 0 0 0 0 2 31 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 17 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 36 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 18 25 2 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 26 2 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 22 44 1 0 0 0 0 23 27 1 0 0 0 0 23 45 1 0 0 0 0 24 28 2 0 0 0 0 24 46 1 0 0 0 0 25 29 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 30 2 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 5766800 > 1.2 > 1 90 54 55 107 60 17 13 53 9 34 85 15 101 44 8 134 68 74 120 40 83 72 47 2 94 49 24 32 92 66 99 127 57 51 30 132 86 123 22 71 35 141 91 130 27 42 6 3 131 61 115 103 129 88 84 59 18 7 52 64 19 75 110 69 80 143 144 102 31 96 29 25 108 45 58 139 20 133 76 65 26 95 114 67 126 147 23 37 111 97 16 122 82 50 10 56 36 89 125 73 105 113 121 137 41 146 119 28 109 43 4 140 117 70 93 14 145 136 142 48 106 63 78 81 39 5 62 46 79 112 38 98 148 128 33 100 21 124 104 138 77 116 11 135 87 12 118 > 47 1 -0.43 10 0.12 11 0.62 12 0.66 13 0.42 14 -0.14 15 -0.11 16 0.09 17 0.54 18 0.09 19 -0.15 2 -0.28 20 -0.15 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 -0.57 30 -0.15 31 -0.01 36 0.37 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.73 7 -0.54 8 0.3 9 0.06 > 12 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 2 18 25 29 31 rings 6 14 19 20 21 22 26 rings 6 16 23 24 27 28 30 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 0057FE9000000001 > 76.8263 > 45.677 > 10815517 723 18338228371223949487 10864689 126 18267584598309479860 1100329 8 18410012177839068437 11578080 2 17702087283090143528 12058002 1 17415875489606359424 13402501 40 18409731725275369441 14674994 50 18271249416767337947 14765038 42 18199199407974367105 14790565 3 18267868285157567360 15297060 5 18130794438871653699 15444296 7 18041010573910046404 19319366 153 17676765383973082090 21033648 29 17845641677302147098 21133410 90 17489030495612545403 21344244 181 18058740078786103926 21792938 79 15070048878046396598 5171179 24 17983853668799527440 5486654 2 18410576141457655724 552612 73 18056473087778763128 57527585 103 16736917361987854715 653340 110 17693366055511392601 > 598.66 14.7 5.35 1.14 8.72 4.8 0.04 -7.42 -0.63 -6.2 1.2 0.19 -0.06 0.56 > 1286.997 > 328.1 > 2 5 10 $$$$