68049 -OEChem-03282422153D 47 50 0 0 0 0 0 0 0999 V2000 0.0799 0.4763 -2.5229 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5512 -0.0249 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0834 0.4893 1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7052 -1.5649 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8725 0.7451 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 0.3008 -1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8647 0.3719 -1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 -0.0268 1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -2.0084 1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 2.0905 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 1.4001 1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6204 -2.3586 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 0.0097 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8453 0.4265 2.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0509 -3.3840 1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9579 2.7756 -0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 1.8532 3.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7578 -3.7342 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1846 0.6949 -0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4819 1.5862 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6365 -0.7739 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 1.3663 3.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -4.2468 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1589 2.0778 -1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8709 1.6545 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0256 -0.7053 -1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6426 0.5089 -1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8043 -0.8107 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0538 -1.3887 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8545 2.6475 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 1.7564 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4794 -1.9914 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0813 -1.0610 -0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8007 0.0338 3.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2348 -3.7828 2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9372 3.8517 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 2.5685 3.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7037 -4.4060 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1204 0.1524 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8911 2.4861 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1738 -1.7262 -1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5985 1.7123 4.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 -5.3173 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0739 2.6110 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3513 2.5999 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6267 -1.5971 -1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7241 0.5622 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 8 2 0 0 0 0 3 11 1 0 0 0 0 4 9 2 0 0 0 0 4 12 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 7 20 2 0 0 0 0 7 21 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 10 16 1 0 0 0 0 10 30 1 0 0 0 0 11 17 2 0 0 0 0 11 31 1 0 0 0 0 12 18 2 0 0 0 0 12 32 1 0 0 0 0 13 19 2 0 0 0 0 13 33 1 0 0 0 0 14 22 2 0 0 0 0 14 34 1 0 0 0 0 15 23 2 0 0 0 0 15 35 1 0 0 0 0 16 24 2 0 0 0 0 16 36 1 0 0 0 0 17 22 1 0 0 0 0 17 37 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 24 1 0 0 0 0 19 39 1 0 0 0 0 20 25 1 0 0 0 0 20 40 1 0 0 0 0 21 26 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 68049 > 0.8 > 1 5 3 4 2 > 47 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.49 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.14 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.14 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.14 6 0.42 7 0.09 8 -0.15 9 -0.15 > 5 > 5 1 1 acceptor 6 3 8 11 14 17 22 rings 6 4 9 12 15 18 23 rings 6 5 10 13 16 19 24 rings 6 7 20 21 25 26 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000109D100000001 > 137.429 > 25.374 > 107951 10 17121369281344991296 10863032 1 17894624893990314946 11135609 187 18412831257729431198 11421498 54 18059863848441466521 11578080 2 16739790084495469884 11582403 64 16952226906486632501 12035759 4 17916028958009637654 12156800 1 17325174804109193939 12293681 160 17846218894867861208 12592029 89 18260823778782908358 12788726 201 17417827174690918636 13009979 54 17485645949150280927 13149001 5 17628070414691235376 133893 2 18121795936598703786 13583140 156 17690603751442030209 13911987 19 17609525755821372086 14022347 108 16630232641918318853 15238133 3 17344617138159754977 16114785 44 16882456425911258804 16945 1 17677872600560832740 17876694 64 17409925834666895361 17980427 26 17692580716229573256 1813 80 17690831268597037607 18915476 22 18116732736986771587 20600515 1 16055725734430506683 20602899 9 18339087111005771886 229495 10 18194982746416781665 23419403 2 17245021170864008626 23559900 14 17976504305904836853 238 59 18260271819555722182 244849 19 17462030690286022057 298252 57 17968931019577596132 35225 105 17693702419821388598 376196 1 17531231881668822357 394222 165 18336257964339782938 404807 78 17608916918811984535 5845 1 14187566366994749489 8509985 295 17414695602762043541 > 549.78 5.86 3.89 2.95 2.19 4.89 2.95 -3.8 -4.31 -2.88 0.5 1.36 -1.42 -1.12 > 1234.142 > 286.8 > 2 5 10 $$$$