69992421 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 35 8 8 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 2 2 3 4 4 4 4 5 5 6 6 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 5 7 14 7 5 6 7 15 8 16 9 10 17 18 19 11 20 12 21 13 22 13 23 24 25 26 27 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 4 5 6 7 15 3 1 5 1 4 8 16 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 0.2814 1.502 2.1348 0.7155 1.3417 -0.7488 1.5316 2.7744 -1.2358 -1.6017 -2.576 -2.9418 -3.429 2.2516 0.7899 1.3261 2.8402 3.4454 3.1598 -0.6007 -1.2343 -2.9545 -3.6059 -4.4721 2.1438 1.8595 3.3113 -3.183 1.3043 1.3791 -0.4308 -1.524 -0.1201 0.8531 -1.8811 -0.1983 0.2426 0.086 0.527 0.4486 2.4968 -0.7645 -1.2701 -2.1938 -1.0275 -2.7017 -0.4534 0.3093 0.0304 0.8101 0.6713 2.7472 3.3246 2.3305 0.1845 0.8461 -1.37 -0.5569 0.3371 -0.2699 -0.4431 -0.0524 1.0348 -1.3121 1.2974 -1.0498 0.255 1.0994 -1.602 1.4013 -1.1006 0.0877 0.5633 1.8765 -2.3326 2.3139 -1.8612 0.4594 2.158 0.501 0.8837 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042BFFE500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.3055 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 21.238 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12326174 3 18270411477011288070 12423570 1 14749509004355671134 12932764 1 18343308071889184125 13132413 78 17984704411615963208 13898156 1 17203322291312485887 14614273 12 17977373168439506551 14648413 74 17676777482674135701 14787075 74 17268346546070546731 14817 1 13507456061936682310 15219456 202 17894640235702985301 15490181 7 18122352529921386162 15775835 57 18272931656483347445 16945 1 18268132172274498623 17357990 137 17274275954106396873 19765921 60 17773305936517741625 20201158 50 17824831039991803275 20510252 161 17261021646566197760 21061003 4 18192995911271684186 21524375 3 17772180075292231496 22112679 90 17557445201026323080 22802520 49 17751083513835361861 23419403 2 13488342852069114427 23526113 38 17389094543280967983 23598291 2 18060132103392893173 2748010 2 18260557765604288087 305870 269 18341040912913895144 3286 77 18336830805887509031 495365 180 18263066769898218469 568465 68 18189346679534616546 7364860 26 18341889662802046086 77492 1 17632292341894608183 81228 2 17400086764661067242 9981440 41 16410106239424675240 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 282.32 4.56 2.72 1.3 2.45 1.1 -0.04 -0.9 0.06 -2.92 0.61 0.37 -0.45 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 560.3 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 172.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 53 9 51 22 27 7 28 34 33 8 37 47 32 29 31 6 24 21 5 49 35 30 14 39 45 46 41 11 42 36 12 43 13 48 50 18 54 16 26 19 10 52 23 25 15 2 38 20 44 17 40 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.23 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.28 2 -0.43 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.57 4 0.2 5 0.23 6 -0.14 7 0.66 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 hydrophobe 1 3 acceptor 3 1 5 8 hydrophobe 6 6 9 10 11 12 13 rings 14 2 0 2 0 0 0 0 1 1