24819744 -OEChem-04242402413D 55 58 0 0 0 0 0 0 0999 V2000 8.1725 -0.0707 0.1350 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 0.4930 -2.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4562 2.3576 1.1988 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2917 0.9299 -0.3232 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0315 1.4362 0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 -1.9343 0.3436 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3753 -0.3238 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6267 -1.6120 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4745 -2.3939 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 -0.6855 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4397 0.5691 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 2.3492 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 0.1525 -0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3184 -0.2665 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 1.7034 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9324 -2.1235 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2241 -3.6735 0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 1.4838 1.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7310 0.8553 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2398 -0.9830 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1538 -3.4067 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -4.1823 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0650 1.2606 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1564 1.7805 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0209 1.0270 -1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9863 0.5440 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5737 -0.5778 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4098 1.1813 1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2746 0.4277 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9690 0.5051 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4530 3.0338 1.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1689 0.1435 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0481 3.2604 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9642 2.6650 -1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 1.1473 -0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7971 -1.5410 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 -4.3011 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4389 1.1636 2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7487 0.8519 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 2.5153 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9774 1.3735 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9351 -1.8579 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1639 -3.7987 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2374 -5.1846 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7339 2.3071 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4949 0.9615 -2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2328 -1.1814 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9511 1.2416 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7106 -0.0984 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0447 2.3962 2.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6726 3.4505 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9395 3.8807 2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8847 0.1755 -2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2535 -0.8810 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1646 0.5930 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 11 2 0 0 0 0 3 23 1 0 0 0 0 3 31 1 0 0 0 0 4 26 1 0 0 0 0 4 32 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 16 21 1 0 0 0 0 16 36 1 0 0 0 0 17 22 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 20 27 2 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 24 28 1 0 0 0 0 24 45 1 0 0 0 0 25 29 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 24819744 > 1 > 1 131 18 109 38 49 125 111 27 142 107 34 127 105 136 23 121 103 137 66 94 144 36 71 140 84 87 58 132 19 135 139 124 28 91 79 112 120 86 122 108 50 101 33 90 99 106 35 93 7 145 146 11 110 12 73 69 29 113 67 102 129 143 60 57 32 68 115 104 123 78 56 95 31 59 141 98 30 53 8 63 128 24 65 46 100 20 13 39 43 114 82 9 126 51 48 3 25 134 85 52 37 130 40 45 89 77 15 41 76 92 22 21 47 96 133 17 83 55 2 118 14 26 54 75 44 62 88 74 4 80 64 70 116 10 97 42 119 138 16 61 117 72 5 81 6 > 42 1 -0.19 10 0.31 11 0.54 12 0.44 13 -0.15 15 -0.14 16 -0.15 17 -0.15 18 0.3 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.19 31 0.28 32 0.28 35 0.15 36 0.15 37 0.15 4 -0.36 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 -0.66 6 -0.62 7 0.09 9 0.31 > 7 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 6 14 19 20 23 26 27 rings 6 15 24 25 28 29 30 rings 6 6 7 8 9 10 13 rings 6 8 9 16 17 21 22 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017AB82000000001 > 121.4431 > 40.635 > 10165383 225 18333168379520122284 10670039 82 18201718436442969401 10674148 151 18409447000000076032 11135926 11 18408598168074776287 11136131 41 18043243540054885083 11578080 2 18044079169551546693 12107183 9 18260823839556041912 12107698 1 17418373623238122745 12422481 6 17313098649090139070 12655364 131 18266463109814293794 12925494 130 18335418006782645066 12977781 61 17702127917618125558 13150687 139 18202849859092004407 13692114 37 18269548502307893294 13726171 33 17274272651925828817 14739800 52 18130777941606955017 14790565 3 18408888425589732800 14849402 71 18410293601149519313 14955137 171 12540697028894379918 15183329 4 18408041827580482252 15289351 153 18271520910540765648 15351339 4 18271242716523638648 15664445 248 17911530795811884294 15927050 60 18409725205210052875 16112460 7 18335701607150663786 18608769 82 18340210816822980707 20554085 129 18342444972061454394 20567600 254 18335136510135119583 21033648 144 18260824870406410407 21403212 168 18335975420258756054 23569917 315 18261958556303762699 24893992 56 18338796819051974715 2838139 119 17917711322512034637 335352 9 18409168831673358196 3411729 13 18187923945726680362 38695281 34 18273498978982891726 404807 14 15978676190573811462 4058900 60 18260834782257279027 4093350 32 17846783966714643838 4280585 95 9871747962207458824 4516262 110 18409726240939892373 504579 68 18130209541877741735 5104073 3 18188500086468562939 5385378 56 18334295327552316474 59755656 215 18408040697587092460 59755656 520 18337947991279529855 6371009 1 18409728495429054997 6371380 46 18411699933247407200 7226269 152 18202009854237062048 9981440 41 18335424607957091827 > 623.7 19.15 3.75 1.37 3.32 3.87 0.02 -12.84 -2.47 -0.67 2.14 0.1 -0.55 -1.61 > 1373.599 > 339.4 > 2 5 10 $$$$