33920 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 41 42 43 44 45 46 47 8 8 8 8 8 8 8 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 1 1 1 1 1 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 14 14 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 26 27 27 27 12 13 15 19 24 20 25 24 25 12 15 19 13 15 20 11 12 13 14 16 28 29 17 18 30 31 32 21 33 22 34 35 36 37 38 23 39 23 40 41 26 27 42 43 44 45 46 47 2 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 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 41 42 43 44 45 46 47 2.1773 -1.8085 0.6064 3.5482 -2.519 5.1608 -3.3197 1.3961 -0.6132 -0.2155 -0.2509 1.2455 -0.9488 -0.9024 0.4647 0.4338 -0.1377 -2.2759 2.6605 -1.4571 -0.7581 -2.8961 -2.1374 4.7689 -3.3777 5.5877 -4.432 -1.284 0.2435 -0.0274 1.4991 0.3644 0.9333 -2.8993 3.1 2.4945 -1.877 -0.863 -0.1686 -3.9705 -2.6206 5.0896 6.5666 5.7356 -5.1227 -3.9681 -4.9961 -1.7078 0.0406 2.0092 0.9887 2.1422 0.8307 4.2204 0.0612 1.0789 -1.3061 -2.216 -1.0183 -0.0065 -2.0734 1.1114 -1.5527 -2.8629 -1.9642 0.191 2.2662 -3.5558 -2.657 -3.4527 1.2287 3.1998 2.0718 2.9326 -2.4609 -3.1759 -0.61 -1.3676 -2.2188 -2.9874 -1.367 -0.8017 0.6693 2.3602 3.1584 -4.1796 -2.5799 -3.9937 3.0301 2.2617 1.5441 3.7798 2.8141 2.0364 -1.099 -2.2746 1.184 0.124 0.2935 1.7708 -0.3208 0.1963 -0.566 -1.0477 -2.2977 -0.6835 -1.3926 0.1041 0.3475 -3.4727 0.9527 0.276 0.911 -0.6554 1.9923 1.3156 2.1737 0.682 0.3518 -0.248 1.3828 -2.5778 -2.0968 -3.7765 -3.321 -4.3412 0.8346 -0.3808 1.0618 1.8827 -1.6629 -0.4265 2.6579 1.455 2.982 -0.4152 0.2015 -1.1936 1.4233 2.3652 1.1125 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000848000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.5432 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.599 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18262499486017302344 107951 10 18337958887558487046 1100329 8 17903632982446244218 11443803 9 17772155696968052097 11578080 2 17626433065746757780 12156800 1 18047790183754753756 12160290 23 18051096411093592744 12293681 4 18264768951326803043 12597179 24 18342182115752199369 12633257 1 17832442146989175971 12714826 92 16592492072625013818 12788726 201 18265033886035836155 13135754 10 18263093269598333194 13140716 1 17903920302756880210 13149001 5 17694819270390608846 133893 2 17400880178296227933 14713325 29 18337394949820973544 14787075 74 18271801281711394137 14817 1 15111035234975897079 14955137 171 16751005528374881400 15338160 23 18264496250910457168 15878777 1 8317547267956299087 16114785 44 17986937747328163864 16945 1 17910973644069262015 17980427 23 17480881035502852587 17980427 26 17832130637717205061 20600515 1 17824268322124910887 21041028 32 17976262661806254976 21421861 104 16464197289389113969 22182313 1 17987818374848779396 23419403 2 17269804235831458135 23558518 356 18409445860525552007 23559900 14 17489012826682091560 23598288 3 18340764961855723924 25222932 49 14886862114522517040 3052486 1 17970659370779543827 3411729 13 17912363126562269361 3552219 110 17098636866114937172 3759504 43 18409164385702302656 376196 1 18057033614837781396 394222 165 17910382892902920601 4058900 60 18050297968157464392 497634 4 17532366647115481820 5104073 3 18262780979139194472 59755656 520 18187644666205933424 9981440 41 18129921439513707242 9999458 23 17903922153919420380 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 504.6 7.33 5.13 2.39 11.66 2.2 -1.71 6.95 4.26 -7.35 2.04 -0.32 -2.04 1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1063.168 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 15 11 44 29 58 30 43 53 17 37 13 47 51 41 49 54 42 38 10 6 36 27 40 28 24 18 7 35 39 31 48 45 32 57 34 55 22 12 33 20 46 8 21 50 52 14 16 56 26 23 2 19 4 25 5 9 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.57 10 0.27 12 0.57 13 0.57 14 -0.14 15 0.69 17 -0.15 18 -0.15 19 0.58 2 -0.57 20 0.58 21 -0.15 22 -0.15 23 -0.15 24 0.66 25 0.66 26 0.06 27 0.06 3 -0.57 33 0.15 34 0.15 39 0.15 4 -0.43 40 0.15 41 0.15 5 -0.43 6 -0.57 7 -0.57 8 -0.42 9 -0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 6 acceptor 1 7 acceptor 6 14 17 18 21 22 23 rings 6 8 9 10 12 13 15 rings 27 0 0 0 0 0 0 0 1 1