4202710 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 8 8 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 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 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 17 18 19 20 20 22 22 23 23 24 25 26 28 28 28 29 29 29 13 24 28 25 29 21 27 53 27 13 14 39 20 21 44 10 11 12 13 30 31 32 33 34 35 36 37 38 15 16 18 40 19 41 18 19 21 42 43 22 23 26 27 24 45 25 26 46 47 48 49 50 51 52 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 2 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 47 48 49 50 51 52 53 -5.9755 5.4869 6.9305 0.8489 3.5795 1.7233 -4.9869 1.383 -7.4305 -7.6387 -7.4798 -8.5602 -6.0558 -3.608 -3.212 -2.6867 -0.9121 -1.8537 -1.3285 2.7992 0.504 3.5048 3.45 4.8442 5.5687 4.899 2.8356 5.7666 7.604 -7.5178 -6.9258 -8.6441 -6.7645 -7.2481 -8.4758 -8.5514 -9.5433 -8.4574 -5.1928 -3.8739 -3.0017 -1.5486 -0.6376 0.9739 2.9629 5.4866 4.8375 6.2858 6.4142 7.3321 7.3659 8.6809 3.1227 -1.6192 -2.2979 0.0488 -2.1062 3.6399 2.7657 0.3591 0.1539 0.2422 0.6691 1.4992 -0.7241 -0.4574 0.0362 -1.2271 0.9917 -0.5937 -1.5444 0.6744 0.1415 -0.9244 1.3193 -1.0715 -1.1071 0.0705 1.2838 2.6031 -3.0448 0.2193 -0.1854 1.4372 1.0782 2.2651 1.2499 1.9562 -1.6214 -0.2515 -1.0517 1.3048 -2.0176 1.9793 -2.5363 1.4344 1.0674 -2.0229 2.1855 -3.3147 -3.9626 -2.4736 -0.5789 1.1956 0.1714 4.5001 0.544 -0.2524 0.1138 -0.3235 -0.078 0.9002 -0.2082 0.0113 0.0075 -1.4579 0.8902 0.396 0.1492 -0.1963 0.2086 -0.5898 -0.173 0.2204 -0.5782 0.0399 -0.1618 0.2237 -0.1197 -0.0948 0.0893 0.2486 0.3924 0.9299 -1.1316 -2.1339 -1.7759 -1.6105 0.5728 1.9322 0.869 -0.2335 0.2917 1.437 -0.5184 0.5282 -0.9152 0.5442 -0.9309 0.1771 -0.2681 0.4046 1.4417 0.6404 1.6025 -1.8294 -1.5657 -0.9481 0.0398 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004020D600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 123.3958 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.96 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18124594446751592222 10162869 55 18201144538543544591 10165383 225 17603868919051661550 10411042 1 18195245513206994882 11045977 3 18261675965024789091 11315181 36 18411702081105315619 11456790 92 18410573950807654976 11719270 70 17988923344937669463 12166972 35 18334579027153398388 12616971 3 17917985101286561957 13167372 99 18202005396039831681 13533116 47 18410009944292173912 14170010 4 18413668024427081104 14251764 18 18342739598175153915 14251764 46 14549019875534128614 14294032 229 16628861490768128417 14849402 71 18412548742606548961 14856354 85 16702014302178503661 14933364 13 18407760335555355357 15183329 4 18201443566534473145 15419008 47 17894341168978867045 15439362 3 17977107083491979076 15483637 11 18195245503815902145 18335252 114 18341885282378613597 19301679 30 18051406268021732810 19611394 137 18116726299764517571 21130935 74 18410293627431389907 21267235 1 18342179943331969804 21315759 40 17275383205803440255 21315763 28 18413388740268598867 21792961 116 18261396607999802606 221357 26 18410572868935019732 22224240 67 11241973694028140540 23559900 14 18335697282455829777 249057 25 17704360965872932489 249057 3 18201719582507666711 255183 451 17771918134170110462 3178227 256 18411420600531118282 335352 9 18412826910346886084 350125 39 18409449189056686388 397830 11 17823990128961643705 4073 2 18114747164926628402 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 551.63 24.43 2.67 0.87 27.14 0.86 0.1 -1.64 0.53 -4.38 -0.63 0.36 0.09 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1170.904 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 4 5 2 6 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 35 1 -0.57 13 0.57 14 0.12 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.36 20 0.12 21 0.54 22 0.09 23 -0.15 24 0.08 25 0.08 26 -0.15 27 0.63 28 0.28 29 0.28 3 -0.36 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 5 -0.65 53 0.5 6 -0.57 7 -0.55 8 -0.55 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 5 6 27 anion 4 9 10 11 12 hydrophobe 6 14 15 16 17 18 19 rings 6 20 22 23 24 25 26 rings 29 0 0 0 0 0 0 0 1 11