53291 -OEChem-10171907103D 21 23 0 0 0 0 0 0 0999 V2000 0.9206 3.2860 0.0015 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 2.7750 -0.0015 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2201 -2.5274 -0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3137 -3.4696 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7235 1.3206 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1051 0.1150 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 -1.7150 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5935 0.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 0.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2006 -0.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 -1.1065 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4157 1.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9707 1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 -0.9304 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1898 -1.7610 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8067 1.4938 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2226 0.4441 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 0.2185 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3275 -0.9488 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4612 2.3652 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3103 -1.4185 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 19 21 1 0 0 0 0 M END > 53291 > 0.4 > 1 > 19 1 -0.18 10 0.14 11 0.14 12 0.18 13 0.18 14 0.18 15 0.18 16 -0.15 17 0.18 18 0.18 19 -0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.28 > 0 > 4 1 7 acceptor 5 7 8 9 10 11 rings 6 8 10 12 14 16 18 rings 6 9 11 13 15 17 19 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000D02B00000001 > 53.4044 > 20.499 > 10411042 1 17906172106802956482 10608611 8 18339077206589784073 10616163 171 18339644541789587518 10967382 1 18410575041723981445 1100329 8 18410576218714306553 11132069 177 18410852170273072368 11578080 2 17130409401824515531 116883 192 18126289627894700198 12403259 226 18196368345446560368 12553582 1 18410288142351502906 13140716 1 18267869573773993225 138480 1 15456493705147147200 14178342 30 18267005323432877234 14223421 5 18267020750601885187 14790565 3 18194973941401846249 15042514 8 18337114565871503195 15196674 1 18410856606884442820 15442244 35 18338516318394640770 15536298 74 18342456998391934222 16945 1 18410575123328340583 17804303 29 18411141367653819628 1813 80 17240769420130295206 19591789 44 18050006584447588471 200 152 17917706924654817135 20510252 161 18198904712650514801 20739085 24 17905638534710488441 21029758 11 18342170034030534769 21267235 1 18338243763859509347 21421861 104 17896591787797410194 21501502 16 18265053711409623812 221490 88 18120660385873895346 2334 1 17906453586221612933 23366157 5 17825663628298061500 23402539 116 18343293760762767893 23463225 33 18409729539073530324 23557571 272 18200602495868440655 23559900 14 18342453768761280584 2748010 2 18122346770312122613 3084891 72 17906728107493147651 335352 9 18410573972335394301 34934 24 18410851053929812866 350125 39 18265902547651028881 3545911 37 18411139125543474660 5104073 3 18339359785525935112 59755656 215 18339082588727112302 69090 78 18411696561244295055 7364860 26 18196653119185163496 74978 22 18410574019759239279 7832392 63 18411697716147295052 8809292 202 18262238935878254754 9709674 26 18413111679527096038 9981440 41 17326611908862599248 > 396.36 7.71 3.62 0.62 2.05 0.37 0 0.15 0 -1.16 0 0 -0.01 0 > 836.089 > 228.8 > 2 5 10 $$$$