68986369 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 8 8 8 8 7 7 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 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 10 12 12 13 13 14 14 16 16 17 18 18 19 20 21 22 22 23 23 24 25 25 25 26 26 26 11 21 17 25 19 26 15 8 15 31 11 12 8 9 27 28 29 30 13 14 11 16 18 15 21 22 32 23 33 17 34 19 20 35 20 36 37 24 38 24 39 40 41 42 43 44 45 46 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 2 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 1.22 3.6284 5.9512 -2.9019 -2.8285 -0.0528 -5.0672 -4.2321 -4.659 2.3785 1.1395 -0.8238 -3.6828 -5.2577 -2.2222 2.4109 3.609 3.5443 4.7748 4.7424 -0.0549 -3.3053 -4.88 -3.9039 3.3771 7.096 -6.1265 -4.9937 -4.6007 -4.3089 -2.2446 -3.2095 -6.0179 1.5103 3.5586 5.6077 -0.2281 -2.5453 -5.3457 -3.6098 3.4345 4.1294 2.3754 6.9776 7.3511 7.9407 -2.7892 2.3995 1.2871 -3.3915 -1.2865 -1.2181 -0.5879 -1.2071 0.8282 -0.8236 -1.5609 -2.3061 1.0688 1.8967 -2.3864 0.447 1.1596 -1.3817 0.6014 -0.6692 -3.2625 2.3779 3.2057 3.4464 3.5075 0.645 -0.6043 -1.2008 -2.2149 -0.6128 -0.4897 0.2462 1.7218 0.8954 -2.3686 -1.1647 -4.2462 2.5653 4.0376 4.4656 4.4238 3.5569 3.4347 0.4716 -0.2705 1.3315 0.6762 -1.1456 -0.0998 0.0239 -0.946 -0.3368 -0.1629 -1.281 0.1613 0.0432 0.0952 -0.0165 1.1283 -0.5062 -0.3024 -0.5316 -0.5816 0.5678 -0.0571 0.5176 0.5987 1.4275 -0.2072 0.7597 -0.2832 0.4583 -0.4487 0.7449 -1.5001 -2.198 -1.1848 1.6577 -1.2628 -0.9456 1.0234 0.9442 1.0092 2.1804 -0.7274 0.9925 -0.8771 0.5103 0.1522 1.5333 -0.0864 0.3386 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041CA60100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.5432 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.527 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18411419522789518184 10670039 82 18342450465445743403 10951579 204 18270137725420173204 12107183 9 18262789663056839714 12978246 48 18410860945276672401 13177829 73 18411417319650571810 13590594 115 17328307943981505643 14117953 113 17978790104136824701 14251764 38 18339646740759679844 14251764 75 17912374126226664049 14739800 52 18199164300679555490 14790565 3 18408605881113333486 14931854 50 18130217160965653613 14932702 115 18129948991296771713 15475509 8 18267593399520707510 155225 5 18342739568032099993 16112460 7 18333725798114932922 21049683 271 18338505470510038111 21734292 116 18340206405332469745 23569943 247 16734638967863650682 245318 6 18041579004199584813 2838139 119 18342171206751402294 325973 47 17039786167437019213 338550 245 18335424569017821892 397830 11 12107794059996361478 445580 204 18342453751153773018 44802255 64 17274822523550378830 474 4 18334857165309668219 5047190 36 17978251377868310233 5047190 69 18201428208497035200 5048184 11 18339928113021230609 5104073 3 17823688858254111370 6299153 45 18337104554482065210 6328613 192 18188215433258582356 636775 72 18268985570278042432 6371009 1 18410000053098951533 6700243 42 17410529844402737534 7288768 16 18041001713666996355 7808743 9 18412823577842862203 9980921 221 18127439837686197500 9981440 41 18408046204242094635 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 501.63 15.18 4.62 1 8.27 0.6 0.04 11.06 0 -3.32 0.31 -0.56 0.23 -1.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1079.269 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 75 37 92 77 18 68 97 8 70 62 50 49 12 5 73 61 22 67 101 66 38 48 41 58 100 32 91 13 25 27 98 52 71 35 72 3 99 14 53 21 43 11 57 86 59 65 42 103 96 17 31 76 28 19 10 84 83 88 55 47 29 51 23 2 26 34 102 69 74 80 94 4 64 79 30 7 93 33 6 85 89 45 78 40 81 44 15 60 36 87 20 9 82 56 95 63 54 46 90 16 24 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.28 10 0.05 11 0.43 12 0.14 13 -0.15 14 -0.15 15 0.72 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.01 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.28 3 -0.36 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 -0.57 40 0.15 5 -0.73 6 -0.57 7 0.14 8 0.3 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 5 1 6 11 12 21 rings 6 10 16 17 18 19 20 rings 6 9 13 14 22 23 24 rings 26 0 0 0 0 0 0 0 1 2