56163710 -OEChem-04232410363D 49 52 0 1 0 0 0 0 0999 V2000 -0.8386 -0.4231 2.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6647 1.7985 -0.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1806 -0.5208 0.2524 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0612 -1.3136 -0.0912 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8484 1.0705 -0.0851 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 -1.8037 0.0908 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6458 -2.7585 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7536 -2.1841 -2.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 -1.6693 -1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4821 -0.7075 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -0.7039 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2798 0.4875 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6484 -0.8957 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2439 1.4943 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 -0.3795 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6124 0.1113 0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4102 1.3062 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0056 2.7650 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 0.9264 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9627 -1.3066 0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4562 2.3697 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3686 -1.0683 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7798 0.1017 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2044 0.3841 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7458 1.5356 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1443 1.3245 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3580 0.0593 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 -2.3560 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6887 -2.8581 -1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2775 -3.7573 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4803 -2.9245 -2.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 -1.3571 -2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 -0.8060 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 -2.4570 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3798 0.6482 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8179 -1.8230 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5153 -0.0519 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6881 -2.2683 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7833 2.9196 -1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9885 3.6184 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0439 2.7542 -1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0481 3.2834 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8472 2.5930 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3068 2.0621 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1738 1.9476 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0557 -1.8654 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2241 2.4287 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9020 2.0089 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2411 -0.5420 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 19 2 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 19 1 0 0 0 0 5 23 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 56163710 > 0.8 > 1 128 88 129 37 25 97 134 105 125 99 127 152 139 96 76 85 124 72 77 51 43 42 108 147 132 102 153 131 31 59 122 101 34 71 60 11 15 121 126 107 73 56 150 151 149 41 57 115 36 53 62 12 35 74 103 13 61 47 52 29 93 130 39 16 104 136 14 106 48 63 135 50 91 113 137 49 44 117 148 55 109 40 116 119 143 9 80 10 92 90 46 33 66 38 110 58 89 45 118 141 144 140 112 120 145 54 138 94 142 111 28 133 64 95 146 86 20 84 82 83 81 87 30 114 24 65 23 19 32 22 79 18 100 21 26 75 98 27 78 17 4 67 68 5 8 69 2 70 3 7 6 123 > 34 1 -0.57 10 -0.14 11 0.62 12 -0.15 13 -0.15 14 -0.14 15 0.03 16 -0.15 17 -0.14 18 0.14 19 0.62 2 -0.57 20 -0.15 21 0.14 22 -0.15 23 0.15 24 0.09 25 -0.15 26 -0.15 27 -0.01 3 -0.28 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.66 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.54 6 0.44 9 0.3 > 5 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 5 3 24 25 26 27 rings 5 4 6 7 8 9 rings 6 10 12 13 14 16 17 rings 6 5 15 19 20 22 23 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0358FD7E00000001 > 70.6775 > 40.598 > 10 15 17676210143744380513 10165383 225 18060425703700518931 10369192 42 18201442450608165941 105312 117 17988925565693581327 10577160 183 17846202329390289662 10730089 173 18408605855101170456 11135926 11 18188195547460040826 11796584 16 17203332251943474190 12236239 1 18412828018897068554 12788726 201 17560521685815741792 13533116 47 16271654373903436422 13540713 4 16628535124345183971 13690498 29 17843957276474458167 13911987 19 17846215523761268339 14251752 14 18410291407106675762 14294032 229 17988923358908344869 14790565 3 18260267469165418252 14849402 71 17386863870659702732 14856354 85 17531257196137395147 14933364 13 18260552221091354096 15183329 4 18411412921614642942 15238133 3 17968388895904671924 15604295 49 18269834380565326000 15876981 60 18189057663053978119 1601671 61 18413105061382782746 16110190 28 18334298681869248325 17349148 13 11023827313985034070 20511986 3 18202274836718443938 21033648 29 18130493214986378689 21304303 64 17240769536052539316 21756936 100 18187362151367147603 22224240 67 16008751312300092521 23402539 116 15841838853948971634 23559900 14 16845286198657627410 24771293 8 18193546995412654216 2838139 119 18410006633015320597 34934 24 18409728448115193410 392239 28 11025799760351230679 4073 2 17603875546006884442 469060 322 13912603797185691973 4938544 92 15213290886443686741 5265222 85 18057607757966171014 559249 180 18060137678197652926 59755656 520 17240764003791699266 6327066 14 18337666405103258685 6328613 192 18411702105905071752 7226269 152 17561367279055819857 > 528.08 17.37 2.57 1.32 20.5 0.11 -0.23 10.34 -0.08 -3.38 -1.13 -0.89 -0.58 -0.7 > 1156.343 > 286 > 2 5 10 $$$$