51361189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 18 18 18 19 21 21 22 23 24 24 25 25 26 27 27 14 24 15 24 21 27 22 27 17 20 9 10 29 12 20 31 17 33 11 12 13 16 17 14 28 15 19 19 30 20 23 25 32 22 23 26 34 35 36 26 37 38 39 40 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 2.9852 4.38 -3.8309 -5.6023 -0.193 -1.6982 2.9278 -0.2696 2.1395 2.1447 2.7482 0.8452 2.5107 3.1011 3.8977 3.5622 0.8142 -2.5998 4.148 -1.4914 -3.6571 -4.6686 -2.6067 3.7977 -3.6334 -4.6856 -5.0654 1.8901 3.8963 3.7448 -0.1349 4.7757 2.5378 -1.8416 3.1755 4.6052 -3.628 -5.4838 -4.8872 -5.8059 3.0628 3.3232 2.346 2.0726 -4.1415 -2.8602 -2.7904 -1.2457 -3.883 -1.6819 -0.3785 -2.0035 0.7013 1.9081 2.0568 -0.2265 -3.4717 -0.7265 1.0067 -1.7152 1.2424 1.0865 0.3514 3.9551 -0.8858 0.0308 2.8668 0.6063 -2.8591 -1.0664 -0.2406 1.1282 -4.7996 0.498 4.7937 4.3449 -1.7214 -0.0877 3.8835 2.9098 -1.1656 0.7822 -1.2672 0.3436 -0.7186 0.6621 -0.4112 -0.2163 -0.5971 -0.2057 0.085 -0.3097 -0.769 -0.4548 0.6574 1.2213 -0.5696 0.3163 1.5168 0.2676 -0.4899 0.4299 -0.5723 -0.3759 1.2562 1.3183 -0.7338 -1.6543 -0.1331 1.8883 -0.2821 2.3922 -0.751 -1.3265 -0.0425 -1.0063 1.9519 2.0422 -0.3652 -1.5408 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030FB5A500000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.7186 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 72.987 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18265917782675345828 10670039 82 18050015690379929028 10838868 217 18193244500401747696 10937287 8 18341331205468767038 11456790 92 17394458996557928657 12100795 323 18334571382137849109 12107183 9 18337375150691399304 12422481 6 18188750817811204608 12633257 1 17968079924594804648 12769317 202 18272364252564204096 12788726 201 17766265858002079630 12925494 130 17975696087687263881 12978246 48 18264208178426207929 13402501 40 18045221544240292791 13965767 371 18187075187627857132 14251764 38 18335695048967425111 14468879 13 18261682557604364603 14848178 96 18343584027463641521 14932701 244 16769263868299551717 14950920 106 17096354206665786240 15081414 286 18126013667535067926 151778 21 18410859875439269552 16988056 13 18124034529450965396 1768 85 18338811005223712113 19246450 95 17972845165504306464 1979834 28 18334583429806230117 20715895 44 18338227151189967281 21133410 127 18113340820698862956 21388113 180 18408601457323924937 21475661 188 18262514793280211811 21860390 5 17984705519395785750 22122407 14 17769674001294788561 23559900 14 18266743476393736667 3459 39 17985531480863119840 469060 322 17617397506987434307 474 4 18341327803949776523 5048184 11 18268995456479698428 5081480 168 17770805436485449710 5252454 2 18129952302615745291 57124632 79 18412824681491006882 6201320 77 15505429970719439352 6371009 1 18123730204910915452 653340 110 17764299944260080504 7399639 24 18264223554999848075 7808743 9 17979358886956436112 7970288 3 7890153702353316248 9981440 41 18338794632138486459 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 505.49 11.41 5.37 1.16 8.81 1.47 0.23 -12.27 2.16 -3.91 -1.65 -0.02 -0.26 1.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1151.738 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.3 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 5 9 22 19 36 4 30 16 11 29 8 23 28 17 38 20 21 39 31 34 15 12 6 3 14 24 2 18 35 10 27 7 32 33 37 13 1 25 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.36 10 0.07 11 0.03 12 0.12 13 -0.15 14 0.08 15 0.08 16 -0.15 17 0.62 18 0.09 19 -0.15 2 -0.36 20 0.54 21 0.08 22 0.08 23 -0.15 24 0.56 25 -0.15 26 -0.15 27 0.56 28 0.15 29 0.4 3 -0.36 30 0.15 31 0.37 32 0.15 33 0.37 34 0.15 37 0.15 38 0.15 4 -0.36 5 -0.57 6 -0.57 7 -0.52 8 -0.54 9 -0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 5 1 2 14 15 24 rings 5 3 4 21 22 27 rings 5 7 9 10 12 17 rings 6 11 13 14 15 16 19 rings 6 18 21 22 23 25 26 rings 27 0 0 0 0 0 0 0 1 10