44142877 -OEChem-04232414553D 45 49 0 1 0 0 0 0 0999 V2000 2.5376 5.5145 0.6551 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.1426 -1.1349 0.3025 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9186 2.0451 0.2367 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7126 1.5873 -2.8256 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9882 0.6978 0.1007 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3276 -0.2310 -1.4801 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2669 -1.6462 -0.2207 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0017 -0.8006 -0.1875 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5059 -0.6012 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4503 -2.2537 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 1.8319 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0182 2.0307 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3765 0.9435 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3783 1.1201 -1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9191 -2.3679 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2429 -0.2511 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6503 -1.4949 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3534 2.8060 1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 3.1755 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6325 -0.1339 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8493 -2.4101 -0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -2.4314 1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4661 -2.6294 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4567 3.9353 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5418 4.1215 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4340 -1.2714 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8516 -2.5190 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2104 -2.5159 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7110 -2.5372 1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6412 -2.5795 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 -0.2158 0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -2.8016 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 -2.7781 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5414 -0.8605 -2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1743 2.6861 1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6741 3.3260 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0938 0.8373 0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 -2.3639 -1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6355 -2.3968 2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0243 -3.6098 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2267 4.6578 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4628 -3.4152 -0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9347 -2.5491 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0466 -2.5860 2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7009 -2.6617 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 18 35 1 0 0 0 0 19 25 2 0 0 0 0 19 36 1 0 0 0 0 20 26 2 0 0 0 0 20 37 1 0 0 0 0 21 28 1 0 0 0 0 21 38 1 0 0 0 0 22 29 2 0 0 0 0 22 39 1 0 0 0 0 23 27 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 26 27 1 0 0 0 0 27 42 1 0 0 0 0 28 30 2 0 0 0 0 28 43 1 0 0 0 0 29 30 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 M END > 44142877 > 0.8 > 1 3 4 2 > 42 1 -0.18 10 0.14 11 0.12 12 0.09 13 0.54 14 0.54 15 -0.14 16 0.09 17 0.18 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.24 6 -0.73 7 -0.63 8 0.36 9 0.45 > 2.4 > 8 1 3 acceptor 1 4 acceptor 1 6 donor 6 11 12 18 19 24 25 rings 6 15 21 22 28 29 30 rings 6 16 17 20 23 26 27 rings 6 5 7 9 13 16 17 rings 7 5 6 8 9 11 12 14 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02A1911D00000001 > 108.2649 > 40.655 > 10050765 1 18267302222434349507 10411042 1 18340208496612219271 10985338 8 16771861894328775001 1100329 8 18267873783316904801 11265709 11 18410012091802663443 11456790 92 18262532399300555835 11552529 35 17831293905411123002 11578080 2 17750214985242985645 11963148 33 17617091851809453419 12156800 1 15768399135593885600 12160290 23 17467659004013284590 12166972 35 18113903740728917127 12173636 292 17259051897513387844 12516196 113 18411417280627302650 12788726 201 18118127961608616554 12988421 55 17546703302909288165 13009979 54 18263938635242743614 13140716 1 18339073775185110842 13383668 362 18125148579675829923 13540713 4 18115577288570277495 138480 1 18412546530497229776 140371 6 18125447418829913951 14068700 675 18335703797594462322 14081887 123 18051967022686949610 14394314 77 18266178319022070779 14784336 7 18266199330545772196 14955137 171 18412547599981665847 15042514 8 18194964028490310771 15131766 46 15766914842415737610 15878777 1 11701219020677495028 15927050 60 17836929271527810118 17980427 23 18130500847538817671 17980427 26 17982724474330976940 1813 80 17822282462343305378 18336668 15 18187651258215770359 20028762 73 16539901516551464799 20567600 347 17758392259524715931 20600515 1 17986397680750044649 20642791 105 18117838807557233109 21033648 29 17488442106062278211 21120745 212 18195259827873614956 21133665 82 17693382553087957356 21304303 172 18198628735205250731 21344244 78 18272927224229897411 21421861 104 18338799030369301841 21792934 111 18412824682466959731 21796203 349 18049198598052301355 22956985 138 18264760125036582418 23366157 5 18189898793385347725 23419403 2 18116685530858705892 23559900 14 18410567418774664475 249999 5 18267020755049983057 25147074 1 18264226763181493229 345986 75 18042676218109638290 3552219 110 18188218607139024774 376196 1 16837982327007567585 4058900 60 17905341971255301209 469060 322 17898575276708984298 5104073 3 18267880539801758267 5385378 56 18196093472240921825 613672 6 18270957917395494287 6669772 16 17909834571998746100 67856867 119 18338796848732085215 9962374 69 18340481275219672095 9981440 41 17688308310401931099 > 594.44 11.41 6.21 1.39 11.75 8.36 0.46 -13.9 -2.32 -8.08 -1.88 -1.66 0.29 -1 > 1315.362 > 317.3 > 2 5 10 $$$$