16850 -OEChem-04182404003D 37 41 0 0 0 0 0 0 0999 V2000 0.0021 0.9599 1.7135 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0068 -2.4311 -0.5474 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 3.0945 2.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6979 -2.8198 -0.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7134 -2.7945 -0.2137 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 0.3357 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 1.5319 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 -0.5027 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2604 -0.4956 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0074 2.6874 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 -1.8169 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1858 -1.8105 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 2.3307 1.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 1.6085 -1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 0.0142 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5263 0.0284 0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 3.9515 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -2.5918 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3432 -2.5793 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 2.8732 -2.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6759 -0.7614 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6806 -0.7411 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 4.0369 -1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5773 -2.0638 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5890 -2.0445 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 0.7137 -2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6334 1.0314 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6284 1.0464 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 4.8472 0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2445 -3.6098 -0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2716 -3.5985 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 2.9586 -3.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 -0.3400 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -0.3081 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0156 5.0109 -2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4434 -3.6943 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4846 -2.2660 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 2 0 0 0 0 4 24 1 0 0 0 0 4 36 1 0 0 0 0 5 25 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 14 26 1 0 0 0 0 15 21 2 0 0 0 0 15 27 1 0 0 0 0 16 22 2 0 0 0 0 16 28 1 0 0 0 0 17 23 1 0 0 0 0 17 29 1 0 0 0 0 18 24 2 0 0 0 0 18 30 1 0 0 0 0 19 25 2 0 0 0 0 19 31 1 0 0 0 0 20 23 2 0 0 0 0 20 32 1 0 0 0 0 21 24 1 0 0 0 0 21 33 1 0 0 0 0 22 25 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 M END > 16850 > 0.6 > 1 > 37 1 -0.43 10 0.09 11 0.08 12 0.08 13 0.63 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.17 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 4 -0.53 5 -0.53 6 0.71 7 -0.14 8 -0.14 9 -0.14 > 0.4 > 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 1 6 7 10 13 rings 6 2 6 8 9 11 12 rings 6 7 10 14 17 20 23 rings 6 8 11 15 18 21 24 rings 6 9 12 16 19 22 25 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 000041D200000001 > 76.0911 > 45.819 > 10165383 225 16612272965397206022 10871710 139 17900296089626064732 11045515 52 18261114058168347318 11101153 10 18114760265615676334 11640471 11 15877556807327056453 12035759 4 18119562953115630364 12160290 23 17909525290886620970 12173636 292 17334781877430852392 12730499 353 16533705115403573052 12788726 201 17897440588618747482 13004483 165 18262796263745995650 13132413 78 18342180015481367477 13134695 92 18130217268065223839 13140716 1 18271808977707388818 133893 2 18046641258950067619 13681431 1 18188781672180596536 14181834 199 18193848251868377069 14817 1 12661362622809538372 14863182 85 17474098182382238923 14955137 171 18049758322563806378 16945 1 18342175570105768201 17357779 13 18266718256403622007 17980427 26 17197962378075083185 1813 80 18260265278194118170 18785283 64 17828769774178825771 20600515 1 18341903952342908439 20602899 9 17545306489344592500 20642791 178 17613718536906422100 20739085 24 18267891469480656875 21304303 282 16889146601872852364 2255824 54 17976822308919217719 22907989 373 18191307066164888966 23366157 5 17973997655042390355 23419403 2 18126255705873938817 23559900 14 18118396478996438651 25222932 49 14754455127575779495 283562 15 18264206924712534442 298252 57 16599005725394571381 3380486 145 17769615919797467650 350125 39 18268997484379644914 4409770 3 18046894983868882735 458136 41 17617112733791779323 46194498 28 17897430921417725143 497634 4 18128551379643345990 6443956 14 18411417353904893067 7364860 26 18053662757147492003 81228 2 18119830022429547570 9925002 15 18192458305888641452 > 485.14 5.43 5.3 1.64 0.15 4.05 -0.12 -8.56 -0.12 -0.12 1.54 -0.01 2.28 -0.01 > 1121.768 > 247.6 > 2 5 10 $$$$