46942626 -OEChem-04192419423D 47 50 0 1 0 0 0 0 0999 V2000 7.5326 2.6596 0.5834 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4018 -3.0982 0.2119 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 -2.0470 1.0175 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 3.3847 2.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 -3.7892 1.0424 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6136 -0.4006 -0.6629 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1906 4.6588 0.4812 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8338 -1.9873 -0.6124 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2482 -0.8902 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3744 -1.6462 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9484 -2.8710 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 -2.5102 -2.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6982 -1.2964 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1035 -1.4964 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 -0.0250 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5434 -2.2123 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0099 -3.4275 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2001 1.0797 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7179 0.0966 -1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7883 0.3301 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6962 2.3062 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2141 1.3229 -2.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2031 2.4278 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 1.4136 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5782 -0.0333 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6846 3.4587 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3143 2.1342 -0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7360 0.6871 1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 1.7708 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4683 -0.5253 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 -0.0411 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2877 -3.0338 -2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 -3.2420 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 -1.7173 -2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5965 -1.9998 0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 -0.0562 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6397 -4.1624 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8027 0.9767 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7334 -0.7545 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6084 1.4165 -3.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6031 3.3471 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5499 1.7072 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3581 -0.8592 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5888 2.9763 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3429 0.3936 1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1874 5.4798 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5784 4.8081 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 14 2 0 0 0 0 4 26 2 0 0 0 0 5 11 2 0 0 0 0 5 17 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 6 36 1 0 0 0 0 7 26 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 25 28 2 0 0 0 0 25 43 1 0 0 0 0 27 29 2 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 M END > 46942626 > 0.8 > 2 35 57 41 72 32 64 34 48 26 16 58 33 36 56 21 29 52 17 68 22 61 27 28 37 23 73 40 14 62 4 60 59 38 30 50 18 31 42 44 49 24 5 46 47 53 65 69 67 43 54 39 6 55 1 19 70 71 51 45 8 7 20 15 3 66 9 13 63 25 11 10 12 > 39 1 -0.18 10 -0.14 11 0.39 14 0.57 16 -0.15 17 0.16 18 -0.15 19 -0.15 2 -0.36 20 0.12 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.54 27 -0.15 28 -0.15 29 0.18 3 -0.57 35 0.15 36 0.37 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 46 0.37 47 0.37 5 -0.62 6 -0.55 7 -0.8 8 0.34 9 0.14 > 5.6 > 8 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 2 8 9 10 11 rings 6 15 18 19 21 22 23 rings 6 20 24 25 27 28 29 rings 6 5 10 11 13 16 17 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02CC49A200000002 > 99.7816 > 40.711 > 100830 39 18336263561336303692 10291535 26 18411981403306469857 10554248 39 15768951198597111980 10675989 125 17761771767474772841 10928967 22 9006764423805130300 10937287 8 18266463101102311523 11135609 187 18263352621879841781 11135609 201 18342461430692650329 11135609 99 9942437773494728540 11297750 10 17177146484970267323 11477941 20 17842825896178062334 12107183 9 18115855323035689002 12390115 104 18334021609608159590 12422481 6 17458616788475794260 13103583 49 12035733046351842223 13965767 371 17679025902401429743 14251764 38 18340770351506963078 14251764 75 18198069071139915617 14347329 18 18343577452438586232 14466204 15 18262232339594471364 14739800 52 18339065078203274234 14848178 96 18267018358384437117 14849402 71 17904766578860608491 14863182 85 11204259895376780799 14950920 106 13840273571672441116 15119646 57 17274555243230078209 15142526 21 18048325444834453521 15163728 17 18343025454108424206 15513586 35 17026308774583527260 16728433 281 18268731518863156588 16992779 147 17691984665343614777 19246450 95 17393290267279291496 19309040 13 17702391658621752125 20238998 120 18122349253658418203 21033648 144 18261665991799426948 21033648 29 16879059755092851447 21033650 10 18045527406853797262 21401589 2 18409453561792115545 21458453 9 17685824230795243761 22956985 138 16458273764773280971 23559900 14 18267305331505667630 24771293 8 18198923555648235643 283562 15 18334856156404271563 2838139 119 18201712947442486172 3117164 225 18114168693515391242 312425 83 17416971621088969541 376196 1 18269274564766444638 4144715 1 18334584568526536090 4616759 239 17317313253670074784 474 4 18049156671177123099 5104073 3 18040146323780205970 5372103 7 17533468220132745965 57527585 21 18202274793605104781 633830 44 18053383198100761535 6677587 24 15583651405441917839 7288768 16 18261403187409658953 9849439 229 18265901246339845905 9981440 41 18407758136158300955 > 566.13 14.46 5.39 1.55 26.88 1.74 -0.34 15.55 1.33 -6.75 1.95 -1.06 0.32 0.43 > 1248.44 > 306 > 2 5 10 $$$$