108046 -OEChem-04192413413D 47 49 0 1 0 0 0 0 0999 V2000 9.0720 0.6728 -0.2717 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.1958 -0.3657 -0.8868 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 0.8261 1.9354 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9179 -0.7518 0.3266 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -0.2455 -0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8936 -1.0683 -0.3721 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5155 1.2612 0.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3727 0.5262 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8185 -1.8315 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4546 -1.0360 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7884 0.8629 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 -1.5735 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4172 0.0371 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8576 -0.2710 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8701 0.7660 0.5100 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0826 -0.0100 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3018 0.4614 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8110 0.9576 -1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0773 -0.3075 0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8496 1.4527 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2160 -0.8053 -0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1329 0.6775 -1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3991 -0.5879 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7565 0.4476 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9269 -0.0953 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7563 1.3667 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3465 0.5025 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 -1.9362 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4836 -2.7870 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5274 -1.1144 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7667 -2.0031 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1017 1.7767 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7912 1.0727 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 -1.6388 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8782 -2.3730 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 0.1054 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 1.0249 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9184 -0.3367 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1267 -1.2603 0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 1.7606 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3675 1.5510 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1992 1.5585 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6872 -0.7170 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1807 2.4707 0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8507 -1.6579 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5438 1.0601 -2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0167 -1.1928 1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 15 1 0 0 0 0 3 41 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 6 21 1 0 0 0 0 7 16 1 0 0 0 0 7 20 2 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 M END > 108046 > 0.8 > 1 50 55 52 117 35 104 121 130 78 105 69 113 44 87 126 112 85 7 115 6 3 79 111 125 25 75 136 39 70 30 17 99 47 114 86 16 71 122 56 96 139 64 89 88 106 33 23 134 110 27 10 46 132 5 19 83 11 21 107 51 42 9 60 118 81 74 77 43 128 98 138 59 76 61 57 15 67 12 116 41 8 92 124 34 38 20 26 29 40 82 120 90 102 13 95 137 101 58 103 32 93 135 22 68 123 54 37 127 14 28 80 72 62 73 108 18 45 24 91 49 129 119 48 100 65 4 63 97 94 2 53 66 36 109 31 133 131 84 > 30 1 -0.19 10 0.27 11 0.37 12 0.37 15 0.42 16 0.72 17 -0.14 18 -0.15 19 -0.15 2 -0.19 20 0.16 21 0.16 22 -0.15 23 -0.15 24 0.19 25 0.19 3 -0.68 4 -0.81 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 6 -0.62 7 -0.62 8 0.27 9 0.27 > 7.2 > 8 1 3 acceptor 1 3 donor 1 4 cation 1 7 acceptor 4 5 6 7 16 cation 6 17 18 19 22 23 25 rings 6 4 5 8 9 11 12 rings 6 6 7 16 20 21 24 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0001A60E00000001 > 64.0865 > 40.596 > 10 15 17894628158139092746 10050765 1 18048314448990220556 10066227 49 16199882652814546486 10299344 5 16343984702231950071 11135609 127 17845648287948132784 11315181 36 18411420606002056577 11719270 70 18187080633557231058 13673619 4 13758351168253612115 14123256 10 18202282502839265829 14170010 4 18409730677504004104 14251764 18 17988927764674501984 14251764 46 18410293613981361546 14344974 52 17417806301524276680 14429380 56 18335697273470594372 14617042 71 12902129621545311822 15142383 8 17167582692207025788 15183329 4 17346598569127704614 15301273 46 17458062655858122254 15419008 47 17968088729426364701 15461852 350 16588032337936208259 15716309 27 10953458535579377050 1577012 14 18130793296167512825 15840311 113 17676491683678273156 15849732 13 18333732428916560790 16120349 18 18410854400020852244 1754911 235 18343862212827751821 18335252 114 18341610426220955348 18335252 98 18409171026449690579 20105231 36 11743841373763342893 20157964 124 18272655632701084046 21095086 128 16702303446816707263 21150785 3 17561363980473502382 21267235 1 10303816488523549002 21360443 120 17489588948672586439 22224240 67 17385443232710962226 23035841 295 15195563503307943543 232437 2 17775565360911045103 246663 6 13614521870132504439 249057 3 17775564273455988132 335352 9 18341900689106604454 33684 2 18410573985156732394 34797466 226 14836403653639465456 3545911 37 18411419514378951131 395649 100 18187362194987460955 4073 2 17894636997240259010 4325135 7 17918273147832247501 437795 83 18339355258968956749 54039377 194 17632007659658970759 636775 72 17458339694682893101 636775 8 16988555858603320551 67123 10 18410855477714284487 8209 1 18410575088958046212 > 474.15 30.08 1.33 0.99 2.54 0.21 0.12 -4.88 -5.47 -1.45 -0.02 1.83 -0.14 0.69 > 997.289 > 266.6 > 2 5 10 $$$$