60538253 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 48 49 9 8 8 8 7 7 7 6 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 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 16 16 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 28 28 29 27 10 11 15 21 24 8 9 12 12 16 15 18 41 10 32 33 11 30 31 34 37 35 36 13 14 15 17 38 17 39 40 19 20 22 42 23 43 22 23 44 45 25 26 27 46 28 47 29 29 48 49 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 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 48 49 4.9754 -2.6999 -1.7297 4.3507 -3.7117 -5.619 -1.2121 -4.549 -2.6067 -3.6646 -1.8261 -4.2996 -3.4997 -4.0918 -2.0806 -6.1596 -5.4466 0.2033 0.9012 0.8992 2.9907 2.2949 2.2929 5.0302 4.653 6.0919 5.3375 6.7764 6.3993 -1.9167 -3.0455 -5.1456 -5.2333 -4.2748 -1.2966 -1.078 -3.149 -3.5137 -7.2191 -5.9296 -1.6367 0.4339 0.3676 2.8122 2.8296 3.8437 6.3895 7.603 6.9321 -2.804 -3.9163 0.2209 1.8107 -1.3048 0.0487 1.6263 -2.4604 -1.5907 -3.6271 -2.8044 -0.0358 1.0546 2.3126 0.9313 1.2877 2.4401 1.6734 0.9636 2.4295 1.7655 1.0096 2.4755 0.6175 -0.515 0.5481 -1.7168 -0.6538 -1.7862 -0.7648 -1.8253 -2.7461 -2.2186 -4.5233 -2.5876 -3.0931 -3.414 3.2023 1.3329 3.4104 2.1653 0.3608 2.9873 0.4657 3.0658 -0.4842 1.4271 -0.7079 -2.7221 1.1889 0.2695 -1.5386 0.1333 0.0332 0.3042 0.2678 -0.3171 0.9547 -0.7421 0.4625 0.0215 -0.2802 -0.2925 -0.584 0.2827 -0.0067 0.234 -0.7432 1.1772 0.1665 -0.7769 1.1436 -0.0461 0.6756 -0.9482 0.4954 -1.1284 -0.4066 1.1222 1.9337 0.558 -1.139 -0.8921 -0.473 1.2076 -1.6864 -0.5281 0.512 -0.0117 1.0199 -1.5087 1.9439 -1.5631 1.8812 1.4002 -1.5132 -1.8308 -0.5466 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039BBD8D0000000A Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.5306 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18343295989898332177 10462674 125 14182779402631705614 10940486 97 18261398862045952005 11135609 99 18338514133259035830 11456790 92 17846792806321504161 11524674 6 17775564221937616719 117089 54 17609511762744134139 11796584 16 18413394224498899892 12633046 712 18339355383095435365 12643181 29 18410571769502279306 13782708 43 17845370110804016239 14420673 8 18412547587132998695 14840074 17 17095242501399009223 14866123 147 18410857698750894923 14910302 57 18336253643518351957 15183329 4 18335701628472103480 15230672 131 18262516970934515674 15250474 111 18334568092493625786 15322534 239 18187082866618608218 15348495 7 18201432627453678560 15361156 5 17967824876488666884 15537594 2 17530960276389274928 15799311 1 18335715939719852148 15927050 60 18411415077984189719 18393751 57 16331012965012412089 19958102 18 18261382365123208919 21065198 57 18268145529802494625 21133410 171 17260410180383931518 21133410 52 15392027929829906508 21279426 13 18411698781452301700 21703447 108 17839167864121478873 23516275 137 17972339329572716074 23522609 53 18121249556862206596 23559900 14 18341045319466321681 3004659 81 18334296436270966232 335507 130 18115036332675121180 3383291 50 18342736295810001395 338550 245 18259989292370176182 4073 2 18337390573407736640 44062 13 18340769329273078403 465052 167 18202003197301432284 508706 21 18337952393441815607 5104073 3 17989207096193968369 5265222 85 18261967335374125668 58902169 19 17676783015530873932 59755656 520 18409162200238877101 6371380 46 18342168917713811697 6437827 68 18410012126272885730 7970288 3 18195807376375415258 8863177 126 18342738576352784528 999808 66 17895491288374349561 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 556.98 17.46 4.05 1.04 13.93 3.39 0.02 3.99 1.7 -3.5 -0.63 0.68 0 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1216.15 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 10 38 128 72 117 106 78 42 3 17 73 68 90 31 71 123 111 127 99 25 124 74 108 126 93 4 98 102 112 44 67 104 122 130 97 83 96 14 81 110 116 51 92 21 119 100 20 64 7 89 61 33 24 113 45 39 34 15 26 86 76 120 5 2 52 69 27 94 65 36 6 12 40 58 82 62 30 80 59 75 66 95 56 125 1 129 32 79 70 50 28 22 103 105 19 54 49 114 43 115 84 9 101 18 23 87 85 13 37 107 63 48 11 60 55 35 121 29 88 8 77 109 53 46 91 118 57 47 41 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.19 10 0.28 11 0.28 12 0.41 13 0.09 14 -0.15 15 0.54 16 0.16 17 -0.15 18 0.12 19 -0.15 2 -0.56 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 -0.15 3 -0.57 38 0.15 39 0.15 4 -0.17 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 6 -0.62 7 -0.55 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 1 7 donor 6 18 19 20 21 22 23 rings 6 2 5 8 9 10 11 rings 6 24 25 26 27 28 29 rings 6 6 12 13 14 16 17 rings 29 0 0 0 0 0 0 0 1 2