44397502 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 12 3 5 9 4 24 25 8 26 27 6 11 7 13 9 12 10 28 29 30 17 31 32 15 33 14 16 34 18 35 36 16 37 38 39 40 41 19 20 21 42 22 43 23 44 23 45 46 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 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 41 42 43 44 45 46 2.359 -1.9065 -3.1321 -3.9997 -1.8861 -0.5612 0.2115 -5.1865 -0.6433 -5.9721 -2.9287 1.6251 -0.2595 2.2891 -2.6057 -1.2923 -7.1282 3.786 4.3249 4.6305 5.7086 6.014 6.5531 -3.6855 -2.7619 -4.3669 -3.373 -5.845 -4.8201 -0.4677 -5.3088 -6.3616 -3.9537 0.7554 1.8266 2.0531 -3.3923 -1.0658 -7.8279 -6.7676 -7.6774 3.6772 4.2225 6.1282 6.6717 7.6303 -1.2855 -0.0446 0.73 1.1923 -1.3687 -1.6898 -0.5132 2.0581 0.4809 2.5678 -2.2973 -0.3383 -3.0014 1.0323 -3.5919 -3.9408 3.4599 1.0631 1.3872 0.7676 1.4158 0.7962 1.1203 0.0742 1.5853 0.3201 1.7593 1.4748 2.9103 1.5162 3.1336 1.7198 -2.0349 -3.2986 1.7768 1.3243 -4.3374 -4.9539 2.916 4.3359 3.8117 1.6172 0.5115 1.6676 0.5655 1.1423 0.3804 -0.6523 -1.0666 0.1094 -0.2759 0.0266 -0.1813 -0.3254 -0.5982 0.8833 -0.1809 -0.0038 0.4443 -0.2832 0.2355 0.5437 0.4597 -0.0942 1.1508 -1.1642 1.3259 -0.9893 0.2558 -1.7478 -1.6436 0.6634 0.8096 -0.98 -0.9104 -0.8593 1.548 1.4583 -0.4196 0.6903 0.3767 -1.3141 0.3197 0.8653 -0.1829 -0.0886 1.3387 1.9925 -2.1383 2.2954 -1.8223 0.392 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A573BE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 40.6535 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.538 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17688591980535301555 10493431 412 18408604743284636213 10912923 1 17531799299078729612 11315181 36 17896310510526013188 11796584 16 18411139152569104766 11823591 26 18338509751748555717 12107183 9 18189602870713718842 12293681 160 17846498085038015361 12390115 104 18412550907606883603 12403259 415 18058168513534143312 12788726 201 18192416679641108715 13140716 1 18262232214581971363 13540713 4 18270137763109644246 13540713 5 18267000809818706207 13955234 65 17903360308601029139 14565420 104 18263647256466730329 14790565 3 18266180530593156685 15042514 8 17829609817942337170 15475509 35 15865760786658525515 15778101 99 18410857676706047380 15927050 60 18411418384803331863 16087824 20 18339076117093261791 16126227 98 18410579500322709937 17844677 252 18192996148222729848 17913733 40 18267602238467652033 21033648 29 18411699897986011289 21065201 7 18264764527900436394 21236236 1 18338514252615780215 21424621 283 18342739576874975601 21756936 100 18342734126903796709 22224240 67 18409450259448093869 23522609 53 17677066749412897412 23557571 272 18269004235714683318 23559900 14 17903064874537130676 23845131 108 18334860468709179331 23929065 36 18055052505759660187 249999 5 18192432957508611947 25147074 1 18189596341604377243 283562 15 18264479762831895843 293599 30 18411138009084502173 38570 142 18129953260878923981 4214541 1 18262795302332334094 5104073 3 18188195585850386146 5385378 56 18263926544492742696 56616090 163 18411705365689901238 5758199 1 18340771447504721841 59755656 520 18408319969161119125 77188 2 17329712532043135231 9896288 288 18188495786611019315 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 462.48 15.8 4.28 1.02 4.1 3.48 -0.03 -20.73 -2.11 -8.42 -1.21 0.76 -0.35 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 984.649 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 259.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 29 13 46 99 27 81 47 83 74 110 26 89 43 65 115 49 42 33 10 88 57 41 86 91 62 32 95 109 101 15 18 104 24 64 85 67 19 56 73 22 93 7 102 78 28 21 105 8 77 2 92 20 103 38 106 30 66 68 113 61 58 12 72 6 96 48 5 70 97 100 14 11 111 55 44 39 82 52 79 34 63 31 3 69 25 37 112 87 54 45 4 35 60 76 114 40 71 36 59 75 50 9 94 17 84 107 53 90 98 16 116 108 51 23 80 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.57 11 -0.15 12 0.6 13 -0.15 14 0.2 15 -0.15 16 -0.15 18 -0.14 19 -0.15 2 0.05 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 0.26 30 0.15 33 0.15 34 0.15 37 0.15 38 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.15 7 -0.09 9 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 17 hydrophobe 1 2 cation 5 2 5 6 7 9 rings 6 18 19 20 21 22 23 rings 6 5 6 11 13 15 16 rings 23 0 0 0 0 0 0 0 1 2