1191646 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 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 19 19 19 21 21 22 22 23 23 24 24 25 25 26 12 18 19 20 6 12 38 20 21 45 7 8 27 9 28 29 10 30 31 11 32 33 11 34 35 36 37 13 14 15 16 39 17 40 18 41 18 42 20 43 44 22 23 24 46 25 47 26 48 26 49 50 2 1 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 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 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 -4.7028 1.5088 3.9584 -4.5957 4.3665 -6.0112 -6.3791 -6.4517 -5.8736 -5.946 -6.3339 -4.0565 -2.5813 -1.9252 -1.9145 -0.5401 -0.5294 0.1577 2.2249 3.6152 5.7016 6.29 6.3912 7.6057 7.7068 8.3141 -6.5421 -5.983 -7.4716 -7.5483 -6.1022 -6.2341 -4.7779 -4.8562 -6.362 -7.4234 -5.8986 -3.9847 -2.4359 -2.4337 -0.0466 0.0093 2.3052 1.7541 3.9188 5.7472 5.9913 8.0786 8.2596 9.3384 -2.2565 -1.7114 -1.5891 -0.0339 0.5213 0.2413 0.6861 1.2784 2.0924 2.6838 3.1082 -1.2784 -1.3921 -0.5557 -2.3313 -0.6636 -2.439 -1.6052 -0.5253 -0.6068 0.7955 1.9838 -0.13 2.2543 0.1405 1.3327 -0.6957 -0.0195 0.6733 1.2992 0.9892 2.3933 2.0896 2.7277 3.3963 3.222 4.0888 0.7549 0.1611 -2.9845 -0.0201 -3.1736 -0.4475 0.3736 1.2436 2.7084 -1.0721 3.1825 -0.5761 1.5433 0.4068 -0.4668 0.4346 -0.2459 -0.5199 -0.1379 1.2816 -1.1766 1.6035 -0.8506 0.5624 0.0404 -0.0938 -0.9729 0.6653 -1.0988 0.5395 -0.3426 -0.8081 -0.2162 -0.1392 -0.5392 0.6264 -0.1628 1.0028 0.6081 -0.3481 2.0218 1.386 -1.2168 -2.175 2.5937 1.6532 -0.9615 -1.5723 0.622 0.7858 -0.4267 -1.6075 1.3603 -1.8213 1.132 -1.8979 -0.3891 -1.0802 -1.1395 0.9707 -0.47 1.6034 0.9012 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00122EDE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.3469 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.608 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967253095971630645 10554248 39 17059783200306783462 10883706 163 18260546710438200781 10930396 42 16877951504420638685 11135609 201 18270128903714738683 11456790 92 18260260863896296328 11475781 23 18273222980320916372 11477941 20 17917136287633472853 117089 54 10734432538537023661 11761917 87 15792001222595080224 125118 31 18410293632052943244 12895837 130 18272932739379153983 13167372 99 18408603682512071108 13248334 5 18051130294080736487 13668630 136 11097841983687506466 13673619 4 11025796504972235590 13690498 29 16916208018886045343 14598715 104 18130779088320999056 14729087 3 18272367585759421250 15021287 119 16588026840013929957 15461852 350 17917424380447918047 15519825 34 15936704760597001481 16989713 51 17273687870469376583 16994733 274 18410571790782061232 20281389 69 18335143059944629543 21130935 74 18259701220846718298 21150785 3 13686296894177612174 21267235 1 10663816399736275319 21298829 104 18412265034341367484 21307412 95 10735864047062728401 21424621 283 18409732845908594531 21585482 111 18335984160169921148 21774942 28 17917999330608600592 21781051 124 12396295925463042424 21867018 265 12175618495074783856 22122407 14 18340215201446480928 22288116 15 13901904527304293285 23424782 7 9079110060589304950 249057 25 17604718909542270887 2747138 104 13334728043022923006 2748736 6 18411697669050666205 2838139 119 18202277026629570933 3103668 31 15121794072080361389 3663271 9 18186800296540976122 3711267 37 18262529216641170716 393628 179 18201988945724744696 393628 194 18343024380826244129 4169191 19 18409725149553780565 437795 150 12679171752311495165 437795 83 17203334385793244841 44555599 121 18262238927810878124 445580 204 18201720643369947912 44802255 64 17203608203227797751 504843 32 17846213401594738535 5104073 3 17894911819228342530 5470011 282 12175615192207633024 5718773 13 8935002560003612288 6328613 192 18411981360088057481 636775 72 18340485663974381912 8863177 126 7781506001898411174 999808 66 11025796500660976217 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 507.5 26.39 3.09 1.13 27.85 0.88 0.12 23.31 4.98 -3.6 0.36 -1.07 0.31 -0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1075.791 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 47 31 32 60 82 89 21 40 75 86 27 68 42 65 54 51 26 78 30 3 16 14 88 87 44 41 84 80 45 23 10 66 55 63 12 79 85 18 28 52 81 5 72 53 17 6 24 19 71 69 67 48 77 8 57 33 46 70 50 74 76 38 59 13 56 2 25 29 49 90 58 11 61 39 15 4 34 43 37 83 20 73 35 9 7 22 64 36 62 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.57 12 0.54 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.34 2 -0.36 20 0.57 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 38 0.37 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 6 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 13 14 15 16 17 18 rings 6 21 22 23 24 25 26 rings 6 6 7 8 9 10 11 rings 26 0 0 0 0 0 0 0 1 4