70640533 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 9 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 19 12 10 13 11 26 14 28 10 15 16 16 17 15 19 18 19 18 30 31 11 20 12 21 13 22 14 23 24 25 17 27 18 29 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 10 2 5 11 20 3 1 11 3 10 12 21 1 1 12 1 11 13 22 1 1 13 2 12 14 23 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 -3.365 -2.0539 -1.2162 -3.8424 0.2331 1.6651 1.7934 4.1 4.666 -1.0833 -1.7217 -3.1772 -3.3416 -3.7253 1.4786 0.3971 2.3521 3.7091 3.1321 -0.8651 -1.5721 -3.8735 -4.0565 -2.9597 -4.6839 -1.7418 -0.4367 -4.0901 3.481 4.3769 5.646 -2.0858 0.5047 -2.2696 2.5788 0.2781 1.9039 -1.5422 -0.8198 1.4167 -0.4117 -0.9875 -1.0317 0.2431 1.4452 -0.2778 1.5891 0.7464 0.439 -1.719 -1.1766 -0.3255 -1.1496 0.1137 1.6679 1.2791 -2.6183 2.2648 3.3309 -2.7164 2.3568 1.1688 -0.4068 -0.9667 1.1498 -0.3589 -0.1513 0.3736 -0.5415 -0.2036 0.4319 -0.4186 0.8384 0.4396 -0.3672 0.4832 -0.2225 0.2099 0.1066 0.1092 -0.5051 -1.1738 1.6993 1.2733 -1.1868 1.2331 0.9843 1.8898 0.3421 0.2056 -0.7504 0.666 0.4271 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435E39500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.5344 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18411135865737435865 1100329 8 16463893815130496145 11471102 20 18342453734063685228 11578080 2 16700583849639226865 116883 192 17984148058890447124 12500047 106 18410571786312889921 13296908 3 18413109459223799430 13544592 145 18194128425660141654 13675066 3 18261403208525799033 14115302 16 18042422269493574310 15196674 1 18412263934945426982 15219456 202 18410857667941890006 15375358 24 18411417310944521258 15442244 35 18269840817602015680 16945 1 18120668078017865083 18186145 218 18187363173373996814 19049666 15 18409451388264460899 200 152 17917142914166526047 20201158 50 18409731789494345482 20279233 1 18335704974584150610 20645477 56 18408605855597016545 20645477 70 17917993832923491254 21421861 104 17752761338704377514 21501502 16 18335989773723013293 23402539 116 18187915222631784157 23559900 14 18268427945872642302 25 1 18263642862203593631 296302 2 18413110571715138128 335352 9 18195247719886002206 34934 24 18341045238098637544 4214541 1 18412263921844383661 495365 180 17845917555593163552 5104073 3 18411698781573537426 69090 78 18342455937693261343 81228 2 17911257026417270232 8809292 202 18335706022360810162 9709674 26 18410579525781082478 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 341.22 8.2 2.3 0.82 1.79 0.08 0.05 1.51 -0.03 -0.96 0.17 -0.27 -0.16 0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 743.58 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 187.4 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 18 23 22 11 20 9 6 10 14 13 28 2 24 15 27 25 3 12 16 7 26 5 8 21 4 19 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.34 10 0.54 11 0.28 12 0.34 13 0.28 14 0.28 15 0.11 16 0.04 17 0.23 18 0.41 19 0.47 2 -0.56 26 0.4 27 0.15 28 0.4 29 0.15 3 -0.68 30 0.4 31 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.57 8 -0.62 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 9 cation 1 9 donor 3 5 6 16 cation 3 5 7 15 cation 3 7 8 19 cation 5 2 10 11 12 13 rings 5 5 6 15 16 17 rings 6 7 8 15 17 18 19 rings 19 4 3 1 0 0 0 0 1 3