216239 -OEChem-09272321033D 48 50 0 0 0 0 0 0 0999 V2000 7.7854 2.0528 1.6778 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 -0.6121 -1.8761 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2926 1.3717 -1.2854 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7282 -0.3356 -0.0110 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6181 -2.3969 0.0885 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 -0.0372 1.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1711 2.2897 -1.7172 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 -0.7178 -0.3445 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8074 -1.4806 -0.6055 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0459 0.8760 0.9036 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8717 3.1925 -0.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1137 -0.0687 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4730 0.4164 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3322 -0.2336 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5769 -1.7139 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0361 0.7462 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2869 -2.1710 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3955 1.2312 1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 -2.5451 -1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 -1.1063 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 1.3962 1.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6072 -2.7753 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 -1.3366 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 -0.6790 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7590 0.2148 -0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4264 -1.3058 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2683 -0.1501 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1022 0.9122 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3718 -1.4007 1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1564 -0.2825 1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9960 2.1637 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9045 4.4851 -1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3822 -0.8707 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 0.9249 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1068 -1.2941 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -3.0206 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7807 -0.4536 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 -1.9556 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1011 2.0284 2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 -3.4262 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1017 -0.8721 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5423 -0.0769 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5022 -2.3054 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9192 -0.2900 2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5452 3.0188 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9286 4.7278 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6556 4.4529 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1857 5.2355 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 17 1 0 0 0 0 5 26 1 0 0 0 0 6 24 2 0 0 0 0 7 31 2 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 9 38 1 0 0 0 0 10 28 2 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 45 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 13 25 1 0 0 0 0 14 33 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 20 37 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 28 31 1 0 0 0 0 29 30 2 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 32 46 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 M END > 216239 > 1 > 1 49 75 137 62 110 23 116 66 92 114 67 144 28 136 35 99 124 42 125 106 147 82 104 126 107 149 60 87 94 6 96 135 16 131 101 83 138 84 108 127 91 3 142 122 52 51 132 129 11 88 130 100 73 80 57 140 37 113 86 145 43 56 63 64 133 85 105 93 48 90 40 55 18 89 68 53 143 72 78 121 120 4 119 29 74 61 103 150 27 45 30 128 38 123 41 71 117 139 97 77 46 111 59 109 95 98 146 7 148 141 24 65 134 26 115 14 118 70 15 39 17 112 8 102 32 58 47 22 20 81 34 54 44 69 36 33 76 25 10 21 79 2 5 9 31 19 13 50 12 > 45 1 -0.18 10 -0.62 11 -0.73 12 0.12 13 -0.14 14 -0.15 15 0.12 16 -0.15 17 0.08 18 0.18 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.69 25 1.16 26 0.08 27 -0.15 28 0.4 29 -0.15 3 -0.34 30 0.16 31 0.54 32 0.3 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 5 -0.17 6 -0.57 7 -0.57 8 -0.55 9 -0.55 > 9 > 10 1 10 acceptor 1 11 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 10 26 27 28 29 30 rings 6 12 13 14 16 18 21 rings 6 15 17 19 20 22 23 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 00034CAF00000001 > 95.3947 > 50.796 > 10 15 18333452036999875035 10165383 225 18131357402406607675 10369192 42 18131919256831950087 10533779 1 18117268165698148269 10554248 39 16271937042822844348 10625338 131 18410849932859278080 10625338 86 18261114092612748056 10674148 151 18335138718334087018 11135926 11 16917075451365157183 11181472 205 18186523164572208092 13111901 25 17749116603292088668 1361 4 9799426515771144668 13726171 33 18192153699357850169 13782708 43 9295286161932073599 13878862 14 16415188023623458184 14040221 8 18260554455577232916 14251764 18 15213016085487808106 14294032 229 17895473605773290468 14400156 413 17417806293262163888 14598715 104 18343007913425090641 14647877 103 18187364299040738749 14849402 71 16516259564216515836 14856354 85 17458908253473212163 14919807 6 18340215072918787230 14951699 99 18187641358885845563 15145343 29 17968642831378118189 15183329 4 17531519970873712022 15328684 2 17313650594963295761 15419008 91 17917135204900729280 15444296 121 17822299015310716473 15604295 49 18268425905842895744 15803439 3 16916487183117135847 16728433 281 18270691857057019400 21353434 59 18260265213913132004 21756936 100 18260545645913688187 21781055 127 17822007606971475488 21859007 373 18341612594635796524 22149856 69 13262669289001193614 23522609 53 17096102371522025454 23559900 14 16772947159317714290 23569914 2 17055221433737344529 2838139 119 18341324565860680263 3525247 18 17465367622304792637 3711267 37 17530688736152306300 4046055 4 17478598466390926863 4073 2 18056479685318248378 4169191 19 17989493995909532683 437795 83 17774725264781050889 44802255 64 18273495685159772071 504843 32 17274818112440416959 58083652 198 16371283454193853175 58902169 19 14477243781789145449 59682541 35 11674882225700079430 6289498 60 18339913918292150640 9962374 69 12540987364025093275 999808 66 11386363734167062803 > 601.06 29.54 3.44 1.54 30.32 2.87 0.08 19.9 0.09 -9 -1.45 0.52 0.4 4.14 > 1297.187 > 329.6 > 2 5 10 $$$$