69762119 -OEChem-05122403133D 49 52 0 0 0 0 0 0 0999 V2000 0.0746 -3.4543 1.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 -1.3792 -0.0725 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 -0.5064 -0.8423 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3806 -1.2198 1.5525 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 0.7985 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 1.6795 -1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4262 -1.0691 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 3.0252 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4979 -0.0251 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1505 -0.3260 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5923 -2.5570 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0812 -0.4985 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0827 -1.4883 1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0266 -2.7547 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 4.0870 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1223 3.2081 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2588 0.7253 -1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4198 -0.1995 0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5955 1.0096 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 5.3318 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 4.4528 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1764 0.5463 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0014 -2.2640 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4031 -3.4333 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4632 5.5147 0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3528 -2.4519 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7544 -3.6213 -1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7293 -3.1305 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 1.3173 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3493 0.6663 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4834 1.8206 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8512 1.1836 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3665 -0.4191 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6978 0.0212 -1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5899 -2.0411 2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4215 3.9560 -1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7888 2.3879 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8141 1.0931 -2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8983 -0.5508 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1802 1.5897 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7637 6.1584 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 4.5952 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2189 0.7634 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 -1.7334 1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6515 -3.8198 -1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6108 6.4838 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1117 -2.0693 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0477 -4.1496 -2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 -3.2767 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 33 1 0 0 0 0 4 12 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 17 2 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 12 18 2 0 0 0 0 13 35 1 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 19 40 1 0 0 0 0 20 25 2 0 0 0 0 20 41 1 0 0 0 0 21 25 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 24 27 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 69762119 > 1 > 1 103 148 20 93 44 68 100 45 91 7 75 61 147 132 97 99 56 72 125 121 90 112 129 23 31 79 149 39 146 88 6 10 102 113 106 22 120 144 117 116 65 51 43 101 107 21 137 48 77 37 24 46 136 134 16 76 96 109 85 35 62 42 84 122 86 34 59 92 4 104 133 32 55 57 74 150 140 30 38 5 131 67 83 73 82 12 114 141 17 78 3 110 118 27 111 108 8 66 142 26 19 2 63 80 13 70 127 33 58 89 98 11 14 69 145 151 135 123 25 15 138 36 126 124 29 71 60 130 49 128 119 81 40 54 87 53 9 41 105 139 143 28 52 64 95 18 47 94 50 115 > 44 1 -0.57 10 -0.15 11 0.54 12 0.31 13 0.16 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.17 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 3 -0.64 33 0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 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 0.27 6 0.14 7 0.12 8 -0.14 > 7 > 7 1 1 acceptor 1 3 donor 1 4 acceptor 6 14 23 24 26 27 28 rings 6 4 7 9 10 12 13 rings 6 8 15 16 20 21 25 rings 6 9 12 17 18 19 22 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 04287C4700000001 > 96.0387 > 35.554 > 102385 1 18194120952344005290 10290309 65 17977391860153457680 10937287 8 17907858753571324864 11059845 2 17477459364187178848 12107183 9 17975958084844791640 12166972 35 18200872881840992851 12516196 113 18265333910787063023 12549972 3 17750251303966137627 12788726 201 17902512589046001866 12988421 55 17837507605843219625 13540713 4 18041284357170041443 13590594 115 18123479271752809753 14849402 71 18410303509929273393 14955137 171 18338242548310353519 15081414 286 18412261710152302842 15198563 99 17908711631366224796 15230672 131 17902799893132623500 16988056 13 18338509742509963109 17980427 23 17986963946802645321 17980427 26 18198616816724123028 1813 80 17985839137475182918 18393751 57 17472143251061513801 18785283 64 18336547208843506987 19246450 95 18051391153831280880 20238998 120 18268146449109728896 21033648 29 17628894773914313235 21120745 212 17908159689556427092 21304303 282 17337005549334612606 2132832 1 18130511812601315889 21703447 108 18116718606830159747 23559900 14 18336262362961196683 23929065 36 17617921549317086274 24771293 8 18272073977753593210 24771750 20 18118704320438886716 255183 313 16972260227499437066 283562 15 17902520281417097754 3298306 158 18263094369373828822 5171179 24 18264194847522733853 5385378 56 18339088201922684209 57124632 79 18266459991261516400 6371380 46 18195813101503835884 7399639 24 17831032586404813259 9981440 41 17906448080110313921 > 555.41 10.97 7.83 1.32 16.02 11.15 0 -2.57 0.38 -15.39 -0.74 0.38 -0.28 2.24 > 1215.243 > 296.7 > 2 5 10 $$$$