54644183 -OEChem-04232414153D 62 65 0 1 0 0 0 0 0999 V2000 -1.1254 -2.2759 -0.9303 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8959 -0.6781 -3.1396 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 -2.0015 0.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3454 2.8853 0.1483 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 -0.6081 -0.0249 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4837 -1.7742 -0.0865 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1589 0.3300 0.1439 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3224 -1.7977 0.9621 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6776 -0.5420 1.2111 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 -1.6483 -0.0788 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6434 -2.5227 0.3794 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6157 -2.0115 1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1305 -1.2444 -0.9485 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5269 -3.0194 1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7508 -3.5595 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2626 -1.0351 -2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8922 -3.0511 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4370 -0.8667 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2790 -0.5065 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0471 0.2612 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5568 0.4985 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1765 1.6819 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1231 1.7732 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3712 -0.6262 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1176 2.4592 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3606 2.2926 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5037 1.9231 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7518 -0.4763 0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3181 0.7984 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2428 3.8473 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4859 3.6806 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4270 4.4580 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1021 3.3558 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 -2.5462 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0376 -1.5869 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2844 -1.1079 1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4516 -2.4210 1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5942 -0.3210 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1346 -3.9731 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9066 -3.1943 2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3599 -4.4803 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1361 -3.8137 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -1.9592 -2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 -0.2373 -2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7588 0.3586 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7209 -3.7663 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 -2.8282 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6247 -0.5546 -4.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6368 -0.2847 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.1891 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0137 -1.6455 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1772 2.0159 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2002 1.7065 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9520 2.9130 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3872 -1.3512 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3931 0.9152 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4176 4.4531 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4081 4.1564 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5245 5.5388 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 4.2195 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6192 2.5832 -1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0388 3.6706 -1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 2 48 1 0 0 0 0 3 18 2 0 0 0 0 4 23 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 45 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 50 1 0 0 0 0 8 9 2 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 25 30 1 0 0 0 0 25 52 1 0 0 0 0 26 31 2 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 54644183 > 1 > 1 109 12 75 83 22 49 94 110 79 9 91 43 42 74 45 76 30 65 84 61 103 72 111 32 108 59 88 52 70 57 105 63 93 21 55 87 112 64 101 28 107 80 82 90 50 4 18 26 60 102 11 19 2 23 10 78 31 34 104 56 33 7 92 58 27 96 71 24 51 99 86 17 35 81 68 36 89 53 3 77 100 16 97 98 73 40 54 14 15 95 41 39 62 25 69 66 37 48 8 46 85 106 38 6 47 67 13 29 20 5 44 > 43 1 -0.56 10 0.3 11 0.28 13 0.28 16 0.28 17 0.26 18 0.69 19 -0.3 2 -0.68 20 0.17 21 0.12 22 0.05 23 0.08 24 -0.15 25 -0.15 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 0.28 4 -0.36 45 0.37 48 0.4 49 0.15 5 -0.73 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.31 7 -0.55 8 -0.42 9 -0.23 > 11.2 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 6 8 9 19 20 rings 6 1 10 11 12 13 14 rings 6 21 23 24 27 28 29 rings 6 22 25 26 30 31 32 rings > 33 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0341CDD700000001 > 86.8845 > 55.88 > 100830 39 18410292535970937792 10087517 78 18337669814758483207 10580692 12 18411418402278320770 10625338 131 18411694362390176752 10864689 126 18121787127373243508 10883706 163 18260825990865698253 11135609 201 18341055100192830379 11409948 8 18335717001801316641 11456790 92 18259978293902898200 12013929 29 18411421726657042644 12895837 130 18201434754026557077 13167372 99 18410009979506591122 13257819 101 17917714591050589407 13347071 3 18340492257049952336 13383665 225 18041859397904794684 13726171 33 18269280063226391617 14150022 121 18335699511164067855 14202776 33 17987790942697734759 15289351 153 18337099108569061402 15338160 23 18410290333006207917 15419008 145 18188197750709484448 15475509 35 8900398184809937739 15510800 12 11746936447766739329 15604295 49 18057034938785383960 16126227 98 18341898442543602009 16992727 255 18341614793675383296 19053607 189 18124016941882402089 19302320 297 18261962864013087792 20982279 24 14635694309165718104 21424621 283 18334296457239693418 21756936 100 18341886390279819879 21792964 463 17897180215640003148 21796203 349 15864370020550460862 22122407 14 18265059213964460752 23522609 53 17677349311142395438 23569914 2 17270271588656526800 2838139 119 18272928362422435044 3525247 154 17846211095039142609 4144715 1 18336273448113902290 44802255 64 17560802177683051558 504843 32 17275100660947903039 636775 72 18339920536852155072 6376802 137 17608381460616995995 7808743 9 18340201896086086731 > 630.74 23.03 5.42 1.38 28.78 3.38 -1.07 21.52 6.18 -8.58 0.31 -0.35 -0.6 -0.98 > 1340.725 > 348.9 > 2 5 10 $$$$