49783423 -OEChem-04242406483D 41 42 0 0 0 0 0 0 0999 V2000 -6.1084 2.6153 0.3597 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.4507 -0.1035 -0.7708 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2050 0.8395 0.9053 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9272 -2.0310 -0.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0773 0.3624 0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5626 -0.4524 0.6453 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6427 0.1324 0.4143 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 -1.2928 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 -1.2226 -0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 -0.9329 1.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1441 0.0995 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 0.3764 1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4403 0.6213 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9857 0.6250 -1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7065 -0.8940 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4585 0.9544 -1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 0.0916 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8176 1.2221 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6074 -1.0800 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1846 1.1811 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9746 -1.1211 -0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7632 0.0094 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 -2.3248 0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 -2.0426 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 -1.3696 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 -0.8683 2.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4683 -1.7395 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4360 0.9359 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6483 0.0708 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2234 0.5401 2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 1.2294 1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6727 0.5232 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4550 1.3763 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8391 -0.3633 -1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0291 0.2155 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8565 0.9628 -2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 1.9409 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2935 1.0194 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3622 2.1341 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0642 -1.9945 -0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4100 -2.0420 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 22 1 0 0 0 0 3 13 2 0 0 0 0 4 15 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 32 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 M END > 49783423 > 0.8 > 1 64 16 57 76 51 11 60 26 20 38 63 24 28 61 32 68 41 13 75 43 22 79 23 62 50 29 18 48 35 71 53 78 49 74 37 42 85 5 15 44 25 47 30 40 59 19 34 84 6 77 45 67 8 81 72 82 65 52 58 70 83 12 10 33 39 27 54 86 21 31 7 3 36 69 46 80 9 17 14 73 66 55 4 56 2 > 24 1 -0.18 11 0.3 12 0.3 13 0.57 14 0.06 15 0.69 17 0.12 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 -0.15 22 0.18 3 -0.57 32 0.37 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.66 6 -0.73 7 -0.55 8 0.3 > 7.2 > 7 1 16 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 6 17 18 19 20 21 22 rings 6 5 8 9 10 11 12 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02F7A27F00000001 > 43.8886 > 35.573 > 10 15 13695587789292154692 10554248 39 18121480385752452319 10670039 82 18130511842296944984 10753850 27 13039191390287086838 10968037 39 18413103975394477367 11315181 36 17967254222107461481 11724838 91 16805609208761389123 12236239 1 18113614590492693499 12390115 104 17917152698555531841 12596602 18 16732702744528597489 12670543 26 17703796903343483326 12730499 353 17561083622405034230 13533116 47 16009298804133491747 13631057 29 17532376555516168859 13668630 136 14908179768062707109 13685833 64 12535630474939460502 13862211 1 11527950041214700468 14123256 10 18343862234381566327 14251751 18 10737286848360513301 14251752 14 17632296761558543350 14251764 18 16950282940301783655 14341114 176 14417849246557915630 14528608 73 18413384354162711697 15183329 4 17489596636473725258 15348495 7 12901841527211009765 15475509 35 10375600231753084828 15716309 27 10807935963739922015 15961568 22 18334297539323571237 18335252 98 18408327709663429507 19427546 20 18411131438828531253 20281389 69 18187358831447137288 20526848 3 18113344119712792740 21150785 3 17704348892730126655 21267235 1 10087640433707735719 21637258 2 12031790236715550394 22061861 79 15841832244057645197 221357 26 16630808807169554040 22224240 67 14923943487908498304 2297311 6 17489870440986907713 23035841 295 11096166344513785253 23081809 10 18338226082017027379 23559900 14 14907603649333828899 2767999 5 18040996254251489596 300161 21 17895188896680319699 3472631 163 18334299811840694860 34797466 226 17418092156835035089 3545911 37 17988923379592059459 4073 2 18113905965554125419 4325135 7 18413668024426828053 445580 37 18272656731759160969 46194498 28 16487255487106283600 465052 167 12607403320998351160 542803 24 18261108577811040106 543368 44 18259705597464975237 5758199 1 17748829635447279192 59682541 35 15791738529030552869 59682541 52 17274830117131600942 > 429.81 20.95 1.71 1.26 1.92 0.39 0.09 9.96 -6.26 -1.96 0.09 1.96 0.02 -1.44 > 869.561 > 251 > 2 5 10 $$$$