631477 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 8 8 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 13 17 6 7 10 8 9 11 12 40 41 8 27 28 9 29 30 31 32 33 34 14 35 36 12 13 17 15 18 19 16 20 17 21 23 37 24 38 22 39 25 42 25 43 26 44 26 45 46 47 2 2 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 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 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 1.5164 4.2215 -2.5823 0.1332 1.5967 -2.0694 -1.5171 -0.9022 -0.3378 -3.7208 1.4597 2.1421 2.1347 -4.8422 3.5682 4.2735 3.596 -4.8927 -5.8128 4.2242 5.6376 5.5828 -5.9325 -6.8528 6.2887 -6.9127 -2.8114 -1.7479 -1.9 -1.1713 -1.2596 -0.5066 0.4588 -0.6426 -3.4318 -4.0929 -4.1472 -5.7751 3.6957 0.6325 2.1801 6.2106 6.0899 -5.9813 -7.6158 7.3464 -7.7228 1.881 -2.6952 0.4113 -0.4048 -2.8887 -0.0354 1.0701 -1.0084 0.1212 1.3117 -0.4899 -1.6443 0.8265 0.6285 0.8387 -0.3543 -1.6456 0.6927 -0.0572 2.0615 -0.3293 2.0835 0.0594 -0.6905 0.8896 -0.6323 -0.6058 0.8184 1.3776 1.9756 -1.9348 -1.2701 0.6532 -0.7166 2.2276 1.6429 1.2418 -0.1108 3.0067 -2.9894 -3.7104 -1.247 3.0323 0.108 -1.2293 0.9072 -1.1247 0.2666 -0.2122 0.9586 0.6703 0.4103 -0.3447 1.728 -0.1678 1.9508 0.7815 0.3622 0.2414 0.1597 0.0477 -0.1733 -0.2977 -0.0985 -1.3384 0.7657 -0.3659 -0.6151 -0.6819 -2.0189 0.0852 -0.8063 -1.3072 -0.9085 -0.956 2.7086 1.2122 0.2989 -1.1573 2.4851 2.5909 0.2469 1.7602 -1.9069 1.8502 -0.2743 0.6973 0.3115 -0.7179 -0.8309 -3.1027 0.6394 -1.0524 -1.837 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009A2B500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.9771 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.772 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 17989209257427206631 10411042 1 17975978662375926034 10595046 47 18341333306098275489 10693767 8 17986403196437723142 11089746 13 14201402707228350559 11408170 132 18201142275602856829 11524674 6 12607403304557545821 12166972 35 17989489640538635201 12236239 1 17917435293627227824 12730499 353 18259705601222099658 12788726 201 17418103066051798713 12838862 33 18337103562898669700 13402501 40 17313100873461595229 13533116 47 18272933795587966426 13673619 4 12535356692291388312 13690498 29 17703783726943475581 13782708 43 17459753622678964226 14294032 229 16557370149798412937 14528608 73 18411702075544518212 14681490 219 18409729538958408245 14767858 380 18201720669334702921 14856354 85 16988565736822151589 15003188 100 18187366575099378316 15131766 46 16518518039211544404 15142383 8 10231765465479654883 15183329 4 18341891900696207463 15348495 7 11311762999899061149 15461852 350 15575003905133339427 15475509 35 14332853622097748262 15475509 84 11170181064939103966 15537594 2 17060335211194662551 1577012 14 18271813384470097145 15799311 1 17060066964596105855 18335252 98 18334863865827999651 18681886 176 17131829880917045328 19319366 153 18342729711214056790 20028762 73 18129664067988992206 20157964 124 18334016094732734746 20554085 129 15574705903138583545 20567600 254 17312819389915444296 21033648 29 16732988583592818541 21049683 118 18043232738871031978 21150785 3 18201720677713732044 21196832 93 18268989976698359527 21521239 73 18273500065788510526 221357 26 18408601448422819252 23081809 10 18131070398914956163 23424782 7 18114468959095126563 23516275 137 17559141842401393831 23522609 53 17702690820511256169 23559900 14 18336263539755634929 23569917 315 18341619183575791790 25147074 1 17916314848339349233 2767999 5 14201396080331196175 3004659 81 16845572045420583817 3103668 31 17979079610666196118 312425 54 11743835885422490005 335352 9 18409456882651310822 3472631 163 15936418878888639188 34797466 226 18040152925244737325 351380 3 17346595279641652741 3545911 37 18335706065426514721 4073 2 18041005084825998611 4098825 35 18336264532125604153 4325135 7 18343866623991123805 59682541 52 18408879612026548399 6669772 16 17843106258753702640 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 508.39 17.98 2.08 1.37 14.68 0.82 0.05 -1.96 -7.87 -3.43 0.02 1.88 -0.25 -0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1117.182 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 7 10 3 15 13 11 6 12 16 8 4 14 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.57 10 0.41 11 0.11 12 0.11 13 0.47 14 -0.14 15 0.09 16 0.09 17 0.47 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.81 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.4 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.9 6 0.27 7 0.27 8 0.37 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 cation 1 5 donor 6 11 12 13 15 16 17 rings 6 14 18 19 23 24 26 rings 6 15 16 20 21 22 25 rings 6 3 4 6 7 8 9 rings 26 0 0 0 0 0 0 0 1 3