60194032 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 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 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 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 13 15 15 15 15 16 16 18 18 18 19 19 20 20 20 21 22 22 23 23 24 24 24 25 25 26 26 27 27 29 29 30 30 31 32 32 33 34 34 34 31 17 22 57 28 34 9 10 20 11 13 17 14 21 24 9 10 11 12 37 38 35 36 39 40 14 16 14 22 41 17 18 19 42 21 23 19 43 44 45 46 25 47 48 26 49 50 27 51 52 53 54 29 30 28 55 28 56 31 58 32 59 33 33 60 61 62 63 64 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 13 6 14 22 41 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 -6.3063 0.6869 3.3819 3.9422 -1.6391 0.7756 3.2133 -0.0399 -0.7434 -1.316 0.174 1.261 2.1248 2.1898 -1.1014 1.7187 0.1969 -1.4705 -1.0887 -3.0281 2.9561 3.2124 1.2383 4.3673 -3.9521 3.726 1.9994 3.2248 -4.7169 -4.0429 -5.5726 -4.8984 -5.6634 5.1901 -2.0297 -1.149 -0.1264 -1.2367 0.8664 -0.7662 2.2379 -1.927 -0.7782 -2.5138 -1.8737 -0.1333 -3.1464 -3.3563 2.9518 4.1807 0.2867 5.2207 4.1842 4.5608 4.6731 1.6196 4.0707 -4.6557 -3.4519 -4.9689 -6.3294 5.8964 5.0565 5.6255 0.474 -4.2592 -4.2319 4.8807 0.8018 -2.6873 0.0568 -0.578 0.1507 -0.2251 -2.0781 0.0768 -2.215 -0.7378 -4.2936 1.4172 -3.7471 -5.7114 -5.3378 0.7215 1.3727 -2.9425 2.6751 -0.3889 1.3841 2.5158 3.8255 3.745 0.6067 2.7754 1.2206 3.3893 2.612 4.732 -1.0543 0.1732 0.8395 -0.5226 -2.2317 -2.5633 -2.4427 -3.5882 -6.3326 -5.9284 -5.3012 -5.6871 1.2398 -0.3103 -3.0501 -2.4378 2.7758 -0.4339 -1.3664 0.3224 2.3974 4.79 -4.6814 -0.4779 3.3919 4.4725 3.0896 4.1332 4.3444 5.7321 -1.983 -1.6486 -0.1037 -0.3072 1.2066 0.0708 -0.5838 1.0105 2.1788 0.2016 1.2805 0.4528 -0.3365 -0.1504 -0.1468 0.3983 -0.645 -0.4713 0.931 1.6243 -0.2599 0.4531 0.8191 -1.338 0.6374 -0.5081 0.5769 -0.0765 -0.2325 0.5926 -1.1472 -0.3224 -1.1921 -0.9813 0.1124 -0.8055 2.7646 2.8938 2.1163 1.5512 -1.4036 -0.1559 -1.0259 -0.6673 1.6763 1.3031 2.5861 1.8152 1.5113 0.4016 1.3306 -0.6568 -1.7861 -2.1454 -1.0184 0.9054 0.4149 -0.2094 1.2648 -0.3577 -1.9045 -0.396 -1.9971 -1.0778 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CF000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.1258 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.005 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17760096120126776808 1100329 8 18339935887339278362 12608794 3 18118089590470702230 12788726 201 17543620294143162298 13636023 20 17910944751839475467 13911987 19 18047776809569842534 14294032 229 17905624533127529577 15198563 99 17617943977393109053 15219462 58 17387706135284536586 15439362 3 18410572898963322196 15484559 13 18269277850442819719 15664445 248 18051973619361148627 15950262 2 15504668150646878150 16628084 112 17762343917833107202 17899979 129 18337394846747643949 17980427 26 17242149427303046824 18681886 176 18267576905949453394 20642791 105 18053372495021089632 20775438 99 17986087807575452711 21033648 144 18261967335501232945 21133410 171 16455135166488808667 21641784 216 17255982584433365068 21792964 463 17172080973921384788 21857420 4 17470161458129252268 22033318 11 16906681528078937361 23559900 14 18198042696214742601 238 59 18410863135429976993 24771293 8 18056192480633073658 24941158 1 17975106787676121565 266924 87 17908144626826785014 3103668 31 17689429812615956567 376196 1 18113336384513648705 3882209 13 17035554164218913467 44317340 157 18337111173290847089 46194498 28 18191580862083400485 5223283 242 17400907615460353917 59025328 239 17548681994853517383 6004065 56 18338794490409794634 6677587 24 17537952050041444517 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 659.88 10.64 8.71 1.41 10.98 8.02 0.1 -15.13 -5.41 -4.13 -1.49 1.03 0.03 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1448.544 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 362.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 15 40 13 39 3 29 7 25 26 4 20 41 32 38 24 37 27 14 33 28 9 30 19 22 11 10 31 8 23 17 18 2 36 12 34 6 16 21 35 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 46 1 -0.19 10 0.21 11 0.3 12 -0.16 13 0.48 14 -0.33 15 -0.1 17 0.63 18 -0.2 19 -0.2 2 -0.57 20 0.41 21 -0.15 22 0.28 23 -0.15 24 0.26 25 -0.14 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.68 30 -0.15 31 0.19 32 -0.15 33 -0.15 34 0.28 4 -0.36 42 0.1 43 0.1 44 0.1 45 0.1 46 0.1 5 -0.69 51 0.15 55 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 7 0.05 8 0.16 9 0.21 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 4 5 8 9 10 rings 5 7 12 14 16 21 rings 6 16 21 23 26 27 28 rings 6 25 29 30 31 32 33 rings 6 6 8 11 12 13 14 rings 34 1 1 0 0 0 0 0 1 1