1345 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 17 8 7 7 6 6 6 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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 21 8 5 8 10 9 14 6 7 26 11 27 28 29 30 31 9 15 32 33 34 35 36 37 13 14 17 15 18 16 38 21 22 19 39 20 40 20 41 42 23 24 43 25 44 25 45 46 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 5 3 6 7 26 3 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 -1.6877 2.8618 3.2286 0.1718 4.6336 4.7972 5.4341 2.4423 1.0477 2.6947 4.0136 -1.6089 -0.6637 -1.1309 0.69 -1.9944 -2.972 -1.1068 -3.3945 -2.464 -2.3081 -2.5183 -3.1442 -3.3545 -3.6674 5.0241 5.8601 4.5025 6.5057 5.1763 5.2729 2.834 1.635 3.2546 2.9339 4.2343 4.2851 1.4455 -3.7305 -0.3978 -4.4499 -2.7947 -2.2856 -3.3983 -3.762 -4.3185 -1.36 0.2662 0.0672 -0.3265 -0.3219 -1.6285 0.8039 0.3349 0.7006 0.1601 -2.7839 1.2989 2.3453 -0.004 2.0325 -1.1682 1.592 3.6693 2.9127 3.9491 -1.8518 -1.6023 -2.9675 -2.7179 -3.4005 -0.4741 -1.9016 -1.5145 0.579 0.962 1.7503 -0.804 0.4121 0.9297 -2.6163 -3.711 -2.9321 2.8133 0.8138 4.4944 3.1334 4.9771 -1.0832 -3.5111 -3.0551 -4.2692 2.4724 -1.763 0.537 -0.4071 0.437 -0.3499 -0.2095 -0.5994 -0.4207 1.8886 0.2597 -0.0878 -0.1073 -0.2418 -0.2777 -0.2409 0.0824 0.0447 0.2318 0.213 0.9346 -1.4592 0.8917 -1.5022 -0.3266 1.4516 -0.3618 -1.3983 -0.1695 -1.2607 0.3187 2.3877 1.9298 2.429 0.2005 -0.2793 1.3097 -0.2972 0.1034 0.0333 0.3631 0.3296 -2.3862 1.7982 -2.4507 -0.3602 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000054100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 79.3117 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.474 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 17110996051148599994 10319926 262 18270382912201524506 10411042 1 18195808694223337719 10616163 171 18411419480109091462 11265709 11 18267303321148664837 11552529 35 18131353020421107672 11578080 2 17703779366644062993 12160290 23 18193863490660795853 12363563 72 18265615570452258814 12422481 6 18054543286195330499 12549972 3 17630581480632947298 12553582 1 18194134133381767831 12633257 1 15912772828766252142 12788726 201 18335128796199964899 13004483 165 18270949271573410599 13134695 92 17906731754511128717 13135754 10 17170996632096798123 13140716 1 18340773744637063561 13544653 18 18336264668978696550 13583140 156 17703211971916246290 138480 1 16177633742435978471 13911987 19 17178294370091479668 14178342 30 18336816516584095434 14790565 3 17834959667855152328 14844126 61 18411974763060566858 14866123 147 18266172821237558843 15042514 8 18410860941129086133 15250474 111 18262789663162308370 1813 80 18056493973729553847 19591789 44 17761773966396788263 20101258 96 18339931527103772408 20197701 30 17974567992476535549 20832881 197 18044656632257411683 21478907 32 18411416250282985951 21781051 124 17973475146959555041 23419403 2 16916202507925649617 23558518 356 18259992552545726970 23559900 14 18199183993710911036 23598288 3 18191048792253656509 23728640 28 18338519612597627163 3091708 16 9059537666555655801 38695281 34 17689993440905126421 44062 13 18269839705833681766 5104073 3 18411973647270708736 5309563 4 18122627411854902194 532947 4 17261875447099032015 5364581 5 18270097099324254096 59025328 239 17555700516649461567 5924683 9 18412818080115807606 59755656 520 18194957435974039781 6004065 56 17762887067359780211 613672 6 18123168358706528051 70251023 43 18193554704087120779 7399639 24 17914312814233698760 7970288 3 18194964264999030942 81228 2 18409158918367014853 9709674 26 18198906916332559214 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 500.53 8.99 4.74 1.44 12.71 1.61 0.54 -4.57 -0.42 -6.29 0.01 -0.37 -0.88 -0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1076.096 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 277.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 44 23 53 19 59 57 46 48 15 13 50 16 29 32 21 36 27 17 52 55 63 45 51 26 11 8 14 24 30 64 10 28 58 22 37 20 12 43 39 47 7 38 18 5 35 33 56 25 31 54 9 34 60 62 40 49 61 6 42 2 41 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 0.3 14 0.31 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.66 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.3 8 0.54 9 0.4 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 11 hydrophobe 1 2 acceptor 1 4 acceptor 6 12 13 17 18 19 20 rings 6 16 21 22 23 24 25 rings 6 4 9 12 13 14 15 rings 25 1 0 1 0 0 0 0 1 1