9613377 -OEChem-06191321253D 46 48 0 0 0 0 0 0 0999 V2000 3.1841 -4.6507 0.1183 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5997 1.1017 -0.7028 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5488 3.0355 -0.1564 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 0.7354 0.1109 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8966 0.6656 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2711 2.0202 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7547 2.0349 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5277 1.9923 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5178 1.0116 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 3.0144 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1304 0.9976 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2493 3.0003 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 1.9773 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9430 -0.5711 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9129 -0.5335 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4928 -0.5060 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6358 -1.5809 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6415 0.3765 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0904 -1.1903 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2053 -1.1396 -1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7048 -1.8080 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0270 -1.6433 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 0.3141 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5552 -2.4655 0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6699 -2.4148 -1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7254 -0.6959 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8448 -3.0778 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0482 1.6473 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1251 3.0663 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9818 0.2560 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 3.8045 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 0.2208 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7707 3.7782 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0353 -0.1264 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1280 -2.3168 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1245 1.1683 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6478 -0.7365 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 -0.6366 -2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3202 -2.6953 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8971 -1.8581 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2860 -1.8399 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5673 -2.4252 1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5768 1.0508 -1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7007 -2.9710 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1181 -2.8792 -2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8087 -0.7437 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 34 1 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 2 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 35 1 0 0 0 0 18 23 2 0 0 0 0 18 36 1 0 0 0 0 19 24 1 0 0 0 0 19 37 1 0 0 0 0 20 25 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 26 2 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 27 2 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 9613377 > 0.8 > 1 7 11 2 14 13 18 17 21 16 20 6 19 4 12 10 15 8 9 3 5 > 41 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.54 14 0.09 15 0.1 16 0.3 17 -0.15 18 -0.15 19 -0.15 2 -0.33 20 -0.15 21 0.06 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.51 6 -0.14 7 0.37 8 0.09 9 -0.15 > 7 > 6 1 3 acceptor 1 4 donor 1 5 acceptor 6 14 17 18 22 23 26 rings 6 15 19 20 24 25 27 rings 6 6 8 9 10 11 12 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0092B04100000001 > 83.41 > 30.452 > 10917259 128 16772965680287307401 117089 54 18126573314748712454 11963148 33 18264763427577191874 12107183 9 18127140675981336473 13150687 139 18045525216959112476 13533116 47 18059856190193225889 1361 2 18411419535579883882 13989917 61 18411703213838420087 14347332 77 18411980222375683805 14675020 138 18270386318037127096 14840074 17 17775282751314194383 15003188 105 18115587042203909522 15183329 4 18413393133503171793 15352257 5 18408886261232378551 15510800 12 18129098931722656910 15721738 202 17989211434279339578 17134984 74 18410577314115505166 17492 89 18122344576138189958 17909252 39 18411416172894181074 19301679 30 18413111658732533769 1979834 28 17632858599236968806 19958102 18 18261666000869831381 21279426 13 18336259051583674501 21703447 108 18131066060877610336 23559900 14 18336823186879348177 3004659 81 18186798123192610841 33382 64 18343586252309734160 345986 75 17632296731250939120 394071 54 18130238111156837671 404807 78 17896902021907231138 4073 2 18190462860082974851 4394409 98 16023082020286237166 439807 62 18260546684625399314 46194498 28 17894629296590737732 463206 1 18128532850553291094 57359948 33 17821444651536449956 59755656 215 18410012164869653716 6299153 45 18270973345593267793 6433294 58 18411420579773836290 9831232 110 18333731334422703543 > 545.54 19.15 4.48 1.04 35.15 2.38 -0.12 8.9 -1.55 -6.94 0.06 -0.76 0.22 0.96 > 1150.043 > 307.3 > 2 5 10 $$$$