53384676 -OEChem-04262413053D 54 57 0 0 0 0 0 0 0999 V2000 7.5748 -2.1367 -0.7404 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5511 2.9525 -0.5462 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3459 -0.5000 1.3910 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9495 -1.4695 2.9292 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8446 1.0328 2.1981 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1703 0.4323 -0.5306 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 -1.0281 -2.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 -0.1819 0.2671 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1137 0.6811 0.6667 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 -1.0908 0.3026 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1905 -1.3195 0.1821 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9253 0.0557 1.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4857 -0.6732 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0598 1.0786 1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6425 0.3263 -0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4495 0.7354 1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1197 -0.6879 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4880 0.4216 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8721 -1.8302 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0309 1.4376 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9323 -0.8918 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0585 -0.9590 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7078 -1.1432 1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3456 -0.4662 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0180 1.1403 -1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9195 -1.1892 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4623 -0.1731 -1.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3569 -0.0552 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6587 0.4447 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7200 -0.4411 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8284 1.8027 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9512 0.0310 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0597 2.2749 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1211 1.3890 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 -0.8805 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1221 0.4401 2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0979 -0.8257 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8624 -1.6423 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4645 1.2088 2.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6884 2.0563 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3149 1.2574 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4448 -0.0889 -1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5674 -2.0351 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8452 -2.3328 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -2.5635 0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6917 2.4642 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5155 -1.6910 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4407 1.9313 -2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2652 -2.2118 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2308 -0.4045 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2638 -0.0708 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7892 -0.6451 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2096 3.3298 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0797 1.7566 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 23 2 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 22 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 43 1 0 0 0 0 11 19 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 25 1 0 0 0 0 20 46 1 0 0 0 0 21 26 2 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 24 28 2 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 M END > 53384676 > 1 > 1 127 132 20 18 141 38 44 156 22 26 131 36 82 98 70 144 92 169 99 6 73 137 35 37 47 51 176 146 83 41 101 129 164 68 76 114 34 43 27 109 104 49 71 173 48 50 57 158 143 139 107 95 53 11 136 100 166 116 94 152 75 91 115 59 78 159 175 69 161 90 55 121 81 21 142 12 24 151 93 128 122 89 105 133 45 170 177 134 118 54 106 172 178 79 113 31 179 125 150 61 30 85 120 86 163 7 181 145 84 39 123 157 138 80 2 58 13 96 130 168 29 15 162 33 63 135 102 149 19 119 4 148 62 8 124 74 72 108 112 52 126 167 147 60 88 111 117 182 87 56 65 32 23 66 140 9 16 25 180 97 77 174 171 46 153 5 64 40 67 3 103 160 42 110 10 28 154 155 165 17 14 > 44 1 -0.18 10 -0.42 11 -0.42 12 0.27 13 0.27 14 0.3 15 0.3 16 0.54 17 0.57 18 0.09 19 0.36 2 -0.18 20 -0.15 21 -0.15 22 0.62 23 0.58 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.18 29 0.03 3 -0.24 30 0.18 31 0.18 32 -0.15 33 -0.15 34 -0.15 4 -0.38 43 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.57 7 -0.57 8 -0.55 9 -0.66 > 8.6 > 9 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 3 11 22 23 24 rings 6 18 20 21 25 26 27 rings 6 29 30 31 32 33 34 rings 6 8 9 12 13 14 15 rings > 34 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 032E95E400000001 > 82.0293 > 45.674 > 10076449 9 15339120148188428947 10162869 55 18202844361987077724 10429389 143 18186515480955168429 10904742 90 18333168370951949154 11135609 127 17917708059460470792 11315181 36 18343303661812150971 11456790 92 13912327863418653581 12082328 90 17203332170069738653 12089408 11 17703793587169872978 12522641 24 17749381543609580074 12664476 115 17418371389844001313 12838862 33 17168137957609425259 13617811 41 14261639430951031608 14040222 383 17418089940521628151 14118638 360 16805878494509864653 14344974 52 16630519674967780744 14444916 359 12103847861045908925 14675020 138 13839981092836621896 15183329 4 15626232299492273202 15289351 153 17968090877188872576 15461852 350 16702304551071714381 15538507 75 14924211695436430296 1577012 14 17917716739251259235 15840311 113 18334577950081399868 16120349 18 18342175558160005966 1754911 235 18408038507633676421 17686467 74 18060136561843487089 1818759 1 10519988174993371956 18335252 114 18412263935225294256 18365409 1 17631727304777512591 19301679 30 14201659937768672930 2026 5 10951507976610180228 21150785 3 17918276450393144151 21591340 7 18341611542648383494 21792934 111 16443338750904272914 22224240 67 17458347455097517402 22956985 138 14492131058730935504 23576562 1 16414905483067842768 24771293 8 18412832361151527413 24893992 56 17822292430909580616 249057 3 14692564437927428550 25269216 80 13470420971740027000 306946 40 17240754074491780397 3092352 35 17989486316914293750 335507 130 16487254383446991637 395649 100 18271241725051493783 4093350 32 17894629219935356802 4516262 110 18259982678511047258 45377200 153 15410316867867037623 4625314 4 18334575758930984943 4874694 18 16298103182170906083 5028188 123 15482671282905032625 54039377 194 12247680478600553123 6057620 51 17846500310047228323 6126387 218 11963386341318081991 6201320 215 11819256847271328807 636775 8 17203603827458092927 6673363 416 17203333320884078569 67123 10 18130788966745610551 9937071 3 11527948971583260485 > 673.61 36.32 2.05 1.82 29.61 0.64 -0.56 14.68 7.81 -3.65 -0.39 1.64 -0.54 0.91 > 1405.225 > 384.1 > 2 5 10 $$$$