8363 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 8 8 8 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 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 11 11 12 12 13 13 14 14 15 16 16 17 5 10 9 29 10 5 7 8 18 19 9 10 11 12 20 13 21 14 16 22 15 23 15 24 17 25 27 17 26 28 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 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 0.2669 -3.5315 -1.1443 2.6204 1.3885 -2.0659 3.1473 3.2329 -3.3083 -0.973 -1.8569 4.2954 4.3809 -4.3417 4.9122 -2.8903 -4.1326 1.3272 1.3905 2.6742 2.8268 -0.9033 4.7088 4.8608 -5.3147 -2.7288 5.8059 -4.9373 -4.4474 0.4378 1.8037 2.1746 0.4978 1.3094 0.0536 0.4232 -0.1779 0.4874 0.9949 -1.2978 -0.3329 -0.9342 -0.4303 -1.0118 -2.2157 -1.7819 2.1508 1.7083 0.9459 -0.1265 -1.6633 -0.3938 -1.4632 -0.1067 -3.2678 -1.6009 -2.4965 1.9128 -0.1721 0.5781 -0.6701 -0.1011 -0.3548 -0.1594 1.1854 -1.153 0.3032 -0.3606 -0.434 1.4217 -0.9167 0.4914 0.3707 -0.2458 0.217 0.346 -1.3764 2.0123 -2.1596 -0.806 2.4242 -1.7349 0.8514 -0.4619 0.5549 0.363 0.8868 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000020AB00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 47.3253 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 10807944743228380371 11046707 91 18333730225788280429 11128504 68 17385453132969132734 11543360 7 14201398325913374171 11578080 2 17605252133858608668 12346177 29 18341321245613635797 12553582 1 18114177549120140010 12633257 1 18059586797038627257 12670546 177 13479140115637516658 13167823 11 18333452058010266746 13583140 156 15410601618906579903 13675066 3 17775566433576689460 13862211 1 18339923831440223791 1420 369 18335137634847293683 14252887 29 17418098694065215246 14386348 63 18060423491307155590 14420673 8 18197224646204515006 15239191 94 18186517722083843946 15537594 2 17967820396964384370 15885798 251 18408886265062953325 16752209 62 17823118095290707433 17804303 29 18341899614531421253 1813 80 17676493851565612484 18186145 218 12468351341029293588 18915474 69 17894917364447319822 19141452 34 18272370901680233599 193927 3 18262528094736217155 19422 9 18261680362543896309 200 152 16370441142334739348 20281475 54 18408041831579836164 20291156 8 18187363255047038052 21065199 12 17988639718339786864 2255824 54 17822578334219340308 22646028 1 17967811648094721050 22646028 28 18259982699616462690 22959321 94 18334853918203245682 23366157 5 17899418867883366877 23402539 116 17168141213621864524 23402655 69 11602814701175458286 23559900 14 18272937145588838100 23596394 208 13118273742661164712 26918003 58 17775000159677205978 2838139 119 14835294126184749233 312423 11 18114474447272001076 351380 3 17967253100303664258 42 15 18273217503799808954 4214541 1 18413109446085741849 5104073 3 18412830213108392729 559249 180 18188202109620916843 573450 72 18408039606739089633 5924683 9 17346307267587970847 602551 16 18411698786111356946 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 332.24 10.8 1.9 1.05 4.05 0.01 -0.13 4.16 -1.98 -1.89 0.19 1.13 0.03 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 714.453 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 182.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 49 38 48 8 52 26 50 6 40 30 51 32 12 47 22 3 21 28 1 20 44 9 35 5 23 41 13 36 46 7 33 39 31 11 27 37 53 34 4 45 10 29 14 42 15 43 19 18 17 16 24 25 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 27 1 -0.43 10 0.63 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.57 4 -0.14 5 0.42 6 0.09 7 -0.15 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 2 donor 1 3 acceptor 6 4 7 8 12 13 15 rings 6 6 9 11 14 16 17 rings 17 0 0 0 0 0 0 0 1 4