24415312 -OEChem-04242420383D 51 54 0 0 0 0 0 0 0999 V2000 7.4919 -0.8407 2.8537 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.6966 -1.2053 -1.4196 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6842 1.8516 -0.4030 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7201 3.7331 0.1677 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 0.3535 -1.5131 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5881 -0.1399 0.9268 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6704 -0.0004 0.5572 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7863 0.6089 -2.8336 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 0.6382 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 1.4620 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 2.4060 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8945 1.9942 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 -0.3059 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1062 -1.3132 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8569 -0.6840 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5993 0.2041 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 0.1060 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8981 -0.3545 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5648 0.0562 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6911 1.3417 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3435 -1.9117 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8841 -0.6540 1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7015 0.5105 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3429 -1.8680 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1182 -1.2478 1.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7746 -0.8186 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6746 -1.2630 1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9526 -1.1797 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7528 -2.0683 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0307 -1.9852 -1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1068 0.3701 -1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3446 4.6332 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9308 -2.4293 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7009 2.6835 0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4710 -1.3663 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8373 -0.0039 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8313 -0.6409 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2145 2.2017 0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2752 0.7514 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5260 -2.3977 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7193 -0.1722 2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3079 -2.3252 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9073 -1.2235 2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5947 0.2297 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3074 -0.8825 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4632 -2.4231 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1708 -2.2674 -2.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0767 5.6440 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7443 4.4640 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1241 4.6087 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7703 -3.0564 -0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 10 1 0 0 0 0 3 20 1 0 0 0 0 4 11 1 0 0 0 0 4 32 1 0 0 0 0 5 23 2 0 0 0 0 6 15 1 0 0 0 0 6 18 2 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 7 44 1 0 0 0 0 8 31 3 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 16 19 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 19 31 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 45 1 0 0 0 0 29 33 1 0 0 0 0 29 46 1 0 0 0 0 30 33 2 0 0 0 0 30 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 M END > 24415312 > 1.2 > 6 72 95 19 42 5 38 83 25 22 98 66 57 43 35 17 70 80 58 14 73 20 68 48 65 10 88 94 60 51 67 93 82 53 21 99 63 87 15 50 39 62 56 61 36 96 8 9 13 76 92 97 69 41 27 47 79 74 78 31 49 7 18 64 33 44 59 4 75 29 24 26 89 30 12 40 71 28 85 37 16 54 90 81 34 86 84 45 23 52 55 3 77 91 1 46 2 32 11 > 46 1 -0.18 10 0.08 11 0.08 12 -0.15 13 -0.15 14 0.04 15 0.23 16 -0.18 17 -0.15 18 0.33 19 0.11 2 -0.08 20 0.34 21 -0.15 22 -0.15 23 0.57 24 -0.15 25 -0.15 26 0.12 27 0.18 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.49 32 0.28 33 -0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 5 -0.57 51 0.15 6 -0.57 7 -0.55 8 -0.56 9 0.03 > 8 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 5 2 6 14 15 18 rings 6 14 15 21 22 24 25 rings 6 26 27 28 29 30 33 rings 6 9 10 11 12 13 17 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 01748C5000000006 > 112.4368 > 50.832 > 10411042 1 18411983555022749504 10533779 47 16486703489351206582 10625338 86 13182746914154988131 10930396 42 14692569906048881835 11135926 11 18131063810594094863 11297750 10 18409439302190846188 11386260 185 15502665931356701454 11411753 29 18260822704830913348 11476731 38 18410018763194922196 11578821 258 9727365610836268915 12013929 2 18186517723376301147 12166972 35 17967254200374741004 12236239 1 17560246950676640625 12758862 56 18410571816720540083 12838862 33 14907903752643504969 13150687 139 12757149060838556664 13248334 5 18051975015231769200 13673619 4 18114178657797164005 13782708 43 18042402594490841121 14026016 60 15936678273976941986 14202775 3 18263648528268797147 150020 25 15213024872811313643 15183329 4 15357977820766438916 15198563 99 16370994201574409591 15350500 55 11240002256472681519 15419008 145 17917438597232916001 15461852 350 14707211028754468387 15685185 35 8430305827727711587 16991971 28 18408042918106458954 1754908 1 16845290557427381875 1754911 235 12468638330749657259 1818759 1 18410015433598507994 19301679 30 18272658909323391460 19302320 297 13686289193987508434 19841028 212 18335984255022315176 20105231 36 17168147871433389563 2026 5 18334573487162960394 20771845 65 18410577305985162716 20982279 24 18114479876232431450 21130935 74 18057039332008626995 21267235 1 18410014329696616616 21365058 113 17531248404698362221 21781051 124 17749112209798819074 21792961 116 18334287627055555261 21927370 108 18411985736992489897 23576562 1 12468940735386870299 25242607 90 18272081712688902410 306946 40 13542471913369758763 3383291 50 18410852157916347586 3986486 107 14057000486968592974 406291 66 18411138034627056242 4169191 19 9799699203513611019 4403749 210 10303803307464727037 45377200 153 15647628877700227921 5219985 9 18413674620853724280 54039377 194 18408888425573811462 5470011 282 17240491333782671222 57527293 21 17131258177931752948 9953998 17 15770051731281859607 > 652.29 33.5 3.14 1.77 4.39 4.02 0.09 -36.7 8.18 1.95 0.1 0.67 -0.56 0.36 > 1402.756 > 359.9 > 2 5 10 $$$$