3036505 -OEChem-04162416513D 50 52 0 0 0 0 0 0 0999 V2000 5.3074 -2.3904 -0.5973 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1953 1.7515 -0.3844 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4237 0.1490 -0.8491 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5317 -0.9984 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 0.3316 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9489 -1.5170 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2408 0.7110 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5090 -2.0743 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 1.3538 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 0.9641 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7828 0.7882 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6523 -1.8048 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1424 -2.6466 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0439 -2.4703 1.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6496 1.9316 1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 1.7559 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2983 1.3175 0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1266 1.1416 -1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8844 1.4063 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8182 -3.6581 -0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0044 -3.4819 1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6423 2.9115 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8152 2.7357 -1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3916 -4.0758 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2251 3.3134 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0638 1.3834 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4621 1.1716 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9288 -2.4280 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5389 -0.8016 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 0.9030 2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2009 0.5838 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 -0.9154 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1335 -2.5821 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 -2.3283 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2513 -2.0157 2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 1.6287 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 1.3177 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8448 1.5414 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5781 1.2087 -2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1202 -4.1199 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 -3.8070 2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9619 3.3610 2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2689 3.0490 -2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -4.8630 0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9981 4.0762 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0736 2.1789 1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7431 0.4385 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1539 0.8691 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8415 2.0811 -0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7958 0.4301 -1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 50 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 30 1 0 0 0 0 11 18 2 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 14 21 2 0 0 0 0 14 35 1 0 0 0 0 15 22 1 0 0 0 0 15 36 1 0 0 0 0 16 23 2 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 3036505 > 1 > 1 5 6 4 2 3 > 42 1 -0.29 10 -0.15 11 -0.15 12 0.29 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 0.28 3 -0.68 30 0.15 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.17 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.06 50 0.4 6 0.14 7 0.03 8 0.03 9 0.03 > 8 > 6 1 2 acceptor 1 3 acceptor 1 3 donor 6 7 10 11 17 18 19 rings 6 8 13 14 20 21 24 rings 6 9 15 16 22 23 25 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 002E555900000001 > 96.9853 > 30.45 > 10165383 225 18335429001682800660 104564 63 17904199583179401698 10930396 42 18120068626266790778 1100329 8 18411699851200098746 11421498 54 17416122777038448899 11513181 2 18200880698428972655 11578080 2 18265913517314176716 11582403 64 15508783540532566733 12035758 1 18264473032685747522 12156800 1 17756175584143508175 12788726 201 17398681580290099364 13140716 1 18409162199436848355 13149001 5 18339371781834030310 1361 2 18334295383856422157 13692114 37 18271231837239933095 13911987 19 17974874790960284006 14955137 171 18127130766995599982 15439362 3 18411416190375652396 16752209 62 17760075616728475968 17138139 8 17841404202775812735 1813 80 17842567241095850612 18681886 176 18270393876430396898 20028762 73 18201151053830208055 20587220 17 17912116914105063657 21049683 118 18195782258689153705 21197605 99 18337117860633983739 2255824 54 18267302028057800449 23419403 2 17124290563501740262 23558518 356 18116708724246749274 23559900 14 17531543000514889133 238 59 18265342715711995995 266924 87 18051129499953748742 283562 15 17618511974402925562 3027735 51 18051131698945472546 3178227 256 18264780860827633203 350125 39 18409451384011626494 4340502 62 18411135866175357345 484989 97 18336844051192623419 495365 180 18335415717084878457 59755656 520 18337946900030873220 6669772 16 18335134289642640146 7097593 13 17621326732401348961 7399639 24 18114451276546230485 81228 2 17901103336902569882 9981440 41 17484769926615017584 9999458 23 18335421210052099014 > 545.78 10.22 5.16 1.38 11.69 4.01 0.08 -7.23 -1.34 -2.92 0.42 -0.14 -0.01 0.79 > 1164.098 > 304.1 > 2 5 10 $$$$