24856238 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 8 8 8 8 8 7 7 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 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 15 15 16 16 18 18 19 19 20 21 21 21 22 22 22 10 14 21 17 22 14 17 7 8 14 10 17 9 10 11 12 13 23 15 16 24 25 26 27 28 29 18 30 19 31 20 32 20 33 34 35 36 37 38 39 40 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 8 6 10 9 11 2 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 0.8864 -0.7118 3.4969 1.0896 3.4359 0.6013 1.4948 -0.3125 -0.4181 0.7417 -1.6601 -1.0334 0.968 0.3914 -1.8206 -2.7362 2.8606 -3.0574 -3.9729 -4.1335 -1.0318 4.9219 -1.0315 -0.4479 -2.0563 -1.0779 1.666 0.8829 1.4221 -1.023 -2.6479 -3.1823 -4.8112 -5.0961 -0.2104 -1.2466 -1.9256 5.1994 5.3643 5.2948 -2.4824 2.4825 -1.1239 2.6327 1.0877 0.6731 -0.1846 -0.3892 -0.5504 -1.3015 -0.4754 -1.902 -0.4332 1.9827 -1.3097 0.2799 0.0286 -1.3888 0.2007 -0.6337 3.8497 -1.0426 0.2423 -2.7406 -2.0088 -2.0101 -1.2002 -0.5564 0.5497 -1.9076 0.9366 -2.035 0.7884 -0.6945 4.5022 3.9763 4.1128 -0.3101 -0.7821 -2.0245 -0.2798 0.5044 -0.8846 -0.9063 -0.2764 0.2142 -0.377 0.601 2.0961 -0.0695 -0.0967 2.4745 2.7441 -0.1339 -1.2029 0.3692 -0.5099 -1.8433 -0.271 -1.3773 0.2235 -0.9985 2.541 2.084 2.1013 3.5641 2.3925 3.8305 2.5812 -1.6259 1.2285 -2.7073 0.0918 -1.8763 0.5344 -0.8418 0.7955 -1.7623 -0.0323 -1.3019 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017B46AE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.554 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.449 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10610426 29 17275100652088175260 10759866 29 17463120246311630501 10863032 1 17774436230096876485 10948715 1 13406786709969263607 11578080 2 17488725797099286296 12035759 4 17681540442444045605 12293681 4 18262255347544093233 12654903 92 18130779109938078013 12788726 201 18337955572012611088 13134695 92 16886605772261440543 13149001 5 17896322600057150037 13294875 104 17461970414324495841 14115302 16 17489590116803040967 14817 1 8959340284101754721 14863182 85 15687251053952917167 15238133 3 17825921781828929125 16945 1 17604137220461335448 18186145 218 17676204701582570222 18721546 61 18265621978585571761 19765921 60 17749098981225362331 200 152 17275107215331265622 20600515 1 17911761891169612171 22112679 90 18046046182324793769 23402539 116 18337111172641273342 23419403 2 17679891437079782833 23526113 38 18043252550975087584 23559900 14 16774072977888949498 25 1 18113051645129482623 2748010 2 17974583685964976328 34934 24 18192151491048054065 3729539 64 16010713799007316874 394222 165 15937243400629273784 5845 1 12892785803078389098 68419 9 17683223786140490049 7226269 152 17968362542360298912 7832392 63 18342731928007349493 81228 2 18334863779575368528 9981440 41 17044560809570650913 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 413.44 6.2 2.88 1.99 2.56 3.35 1.54 -2.11 -4.22 -0.18 0.04 -0.35 -1.18 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 874.095 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 230 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 17 9 11 15 10 13 3 2 16 6 8 12 4 5 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 0.58 11 -0.11 14 0.78 15 -0.15 16 -0.15 17 0.78 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 0.28 22 0.28 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 5 -0.57 6 -0.28 7 -0.12 8 0.39 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 4 acceptor 1 5 acceptor 3 9 12 13 hydrophobe 4 6 7 8 10 rings 6 11 15 16 18 19 20 rings 22 1 1 0 0 0 0 0 1 1