46943751 -OEChem-03282415383D 40 43 0 1 0 0 0 0 0999 V2000 -4.6047 4.5091 -0.1017 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 -2.8893 -0.8723 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 -1.9577 0.4283 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3795 -3.6444 0.4758 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 -0.0023 -0.8700 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3056 -0.5786 -1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8435 -1.5824 -1.3232 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2166 -1.3640 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 -2.6607 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3980 -1.0092 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 -1.2197 -0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9328 0.3300 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0759 -1.9873 1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5334 -3.2716 1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5814 1.2913 1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8011 0.6611 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6849 0.6636 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0982 2.5835 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3181 1.9533 -0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 2.9145 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 1.8907 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3744 0.0937 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1970 2.5478 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4751 0.7508 1.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8864 1.9778 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 0.3717 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 -0.3892 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 -1.6622 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0099 -1.7728 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0370 -4.0571 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 0.4772 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9051 1.0499 1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0850 -0.0762 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8155 3.3223 1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9937 2.1971 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5678 2.3461 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1157 -0.8519 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5173 3.5032 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0129 0.3080 2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7435 2.4894 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 11 2 0 0 0 0 4 9 2 0 0 0 0 4 14 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 46943751 > 0.8 > 1 6 3 14 11 9 7 8 15 2 12 13 4 10 5 > 35 1 -0.18 11 0.57 13 -0.15 14 0.16 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.36 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 29 0.15 3 -0.57 30 0.15 31 0.37 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 -0.62 40 0.15 5 -0.55 6 0.14 7 0.34 8 -0.14 9 0.39 > 4.6 > 6 1 3 acceptor 1 5 donor 5 2 6 7 8 9 rings 6 12 15 16 18 19 20 rings 6 17 21 22 23 24 25 rings 6 4 8 9 10 13 14 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02CC4E0700000001 > 80.7595 > 30.562 > 10554248 39 14692024639214874512 10670039 82 18195266609632582076 10675989 125 17836647418388918401 10937287 8 18339081475982182353 11370993 70 18339080393471387469 11796584 16 9078580100195164552 12107183 9 18189321391436896130 12596602 18 17533208911350035802 12633257 1 17822002095647427056 12788726 201 17827937426585973306 12925494 130 18410290277034495880 12978246 48 18338241590806849024 13726171 33 18270413813959470000 13965767 371 17751362776761373271 13994607 96 18200872984550721983 14178342 30 18113907090761528038 14251764 38 18340206297546297980 14251764 75 18270126690873904785 14848178 96 18199188390787263840 14849402 71 17977670805436395267 14950920 106 17168423878420899016 16992779 147 17621618120236952065 17980427 26 18049989014095701151 19246450 95 17465909720270014664 20715895 44 18194959634760041624 21033648 29 18189909625235248869 21049683 118 17243592888855333481 21401589 2 18341338816504341401 22956985 138 16099109525194317787 235170 7 15051733071184686484 23522609 53 17676500479961491644 23559900 14 18198629826502159534 24771293 8 18127711498915753395 2838139 119 18271516525131483188 3117164 225 18334850581488826586 3246875 12 18411142403632657161 376196 1 18268711602276027743 3886686 26 18114176372458338090 4144715 1 18335428993461916794 474 4 18123470471559544019 57091435 61 17979350864031718081 57527585 21 16773810147170060177 6371380 46 18192716640257047726 7064713 232 18408041806010941012 7808743 9 18340487867397547624 7970288 3 10556015305592080757 9849439 229 18336836269054852477 9981440 41 18411136918342215851 > 494.66 12.14 5 1.23 14.41 0.73 0.04 14.15 2.19 -5.87 0.49 0.11 -0.1 0.91 > 1091.619 > 266.5 > 2 5 10 $$$$