16398776 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 8 8 8 8 7 7 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 3 -1 8 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 13 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 24 25 25 26 27 28 28 29 14 16 8 8 9 10 16 12 19 34 14 18 24 27 11 14 30 12 17 31 13 32 33 13 15 19 20 18 21 22 35 36 23 25 37 27 38 28 39 26 40 41 42 43 26 44 45 29 29 46 47 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 9 5 11 14 30 1 1 10 5 12 17 31 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 47 2.2904 -1.9085 -5.132 -3.7307 -0.3655 1.6989 0.5048 -4.1144 0.2737 -0.277 1.0216 0.9694 1.5972 1.1662 2.7574 -1.1139 -1.513 -0.9195 2.7982 3.7807 -2.2398 -1.9206 3.8165 1.1454 4.8046 4.8204 -3.374 -3.0549 -3.7816 -0.5132 -0.1956 0.3046 1.7887 1.4713 -1.2256 -1.4994 3.7824 -1.9197 -1.3628 3.8301 1.0178 2.2125 0.6699 5.5962 5.6254 -3.3717 -4.66 3.0497 2.378 -2.1149 -0.6217 1.4779 -1.3978 3.9622 -1.391 1.7233 0.1663 0.5372 -0.5214 -0.3607 2.9472 -1.1796 2.5115 -0.7011 3.8414 -1.8196 -1.4451 -0.6488 -1.5492 -2.7115 5.2422 -2.3351 -2.9571 -1.4446 -2.3451 -2.2927 2.0415 0.4126 -0.0508 0.8782 -1.6953 4.6458 3.8841 -0.968 0.0071 -1.6002 -3.1973 5.5025 5.2022 6.0003 -2.5424 -3.645 -3.0056 -2.9269 1.1732 -1.9345 1.74 2.5311 -0.42 -1.4377 -0.0175 1.6171 0.9045 -1.1176 1.5524 -0.6862 0.5255 0.6873 0.5248 -1.0062 -0.9425 -0.3138 -0.7194 1.4565 0.2469 -1.9721 -1.0745 -0.268 1.1129 -0.1337 0.4067 -1.8124 -0.623 1.602 -2.1857 2.1403 2.2557 -2.3766 -0.9895 0.6125 2.4324 1.0494 -2.9035 -2.0445 -1.3224 -0.0351 0.3608 1.8281 -0.3795 -2.6142 -0.534 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FA39B800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.1263 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.208 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18124882518824397805 10764073 3 15548576902087894187 11488393 25 18263636428474849480 11640471 11 17483412085662855449 12035758 1 18198902509759507873 12160290 23 17901932054973724958 12422481 6 18200291321752229952 12553582 1 18413674616753975198 12633257 1 17632860823766504523 12714826 92 18337674083739873190 12788726 201 18190201004622880302 13140716 1 18339353059723414112 13149001 5 18048564098175385708 133893 2 18125151890767865543 13690498 29 17984159067361892334 14363568 33 18269829977817029184 14790565 3 17689710187512022068 14844126 61 18050544284505340850 15842332 3 17629763637324423223 17980427 23 15051728690723902227 1813 80 18341902891417713246 20101258 96 18339356371280102544 20505436 4 17410238504539709415 20642791 268 17703789270933462642 20739085 24 18200872984746166882 21033648 29 17202220520848833115 21304303 282 17325735130074883116 23598288 3 18192439579978592638 244849 19 17823687759064392423 24941158 1 17539730144583786915 3380486 145 17916847046337499414 3759504 43 17689153405394628484 4409770 3 17980198586862983615 474 4 17764308740447411473 513202 73 18053113830336963446 59444896 2 17267278756987401464 6786 2 17109059235307403284 70251023 43 18266435737839964135 7097593 13 18059859531794112219 79837 15 17473830524120127608 9981440 41 17408217193671671398 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 553.41 7.91 5.63 1.88 3.28 8.95 0.41 -11.39 2.85 -0.29 -0.79 -1.53 -0.9 1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1238.896 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 3 11 10 8 9 14 5 15 17 4 13 12 16 6 2 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.57 10 0.62 11 0.18 12 -0.33 13 -0.18 14 0.57 16 0.57 17 -0.14 18 0.36 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.3 25 -0.15 26 -0.15 27 0.13 28 -0.15 29 -0.15 3 -0.52 34 0.27 37 0.15 38 0.15 39 0.15 4 -0.52 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.66 6 0.03 7 -0.66 8 0.91 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 6 cation 1 6 donor 5 6 12 13 15 19 rings 6 15 19 20 23 25 26 rings 6 17 21 22 27 28 29 rings 6 5 7 9 14 16 18 rings 6 5 9 10 11 12 13 rings 29 2 1 1 0 0 0 0 1 1