21377387 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 35 8 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 12 12 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 10 11 13 7 10 11 11 13 27 8 12 15 16 10 13 14 18 25 17 26 19 28 29 30 31 20 21 19 32 33 22 34 23 35 24 36 24 37 1 2 2 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 9 10 13 14 26 17 2 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 7.5296 -1.1215 -2.384 2.0542 -1.8514 -0.2015 -3.2466 -3.744 0.526 -0.8834 -1.5557 -4.0954 0.8944 1.5123 -5.0898 -2.8582 2.9509 -5.4413 -5.9386 3.69 3.5766 5.055 4.9417 5.6808 -3.7223 1.2956 0.0084 -5.4907 -2.4028 -2.081 -3.4406 -6.1017 -6.9863 3.2161 3.0136 5.6165 5.4139 -0.142 1.6685 -2.5759 -1.6583 -0.4176 -2.0867 -0.0331 1.0178 0.1155 0.5566 -1.7477 -0.7289 -1.2714 1.0092 1.3731 1.7804 0.7328 -0.3737 0.6774 0.3461 0.8594 0.086 0.5996 0.2129 -1.5445 2.0434 -3.0467 2.1914 2.6366 1.1539 2.1713 -0.914 0.9546 0.2434 1.1604 -0.215 0.7027 -0.1851 0.8473 -0.7546 -0.2623 0.0379 -0.3664 0.117 -0.6538 0.1892 0.3758 -0.3637 0.9779 -0.1583 0.3562 -0.5635 -1.5849 0.2266 1.0681 0.2975 1.3445 -1.0136 1.2221 -1.1359 -0.018 1.5921 0.6141 -0.6268 -1.1559 -1.0799 -2.0333 -2.428 1.74 0.3689 2.3177 -1.8938 2.1028 -2.1095 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0146316B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 93.1368 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334569188163947952 10165383 225 18341614798529109785 11089746 13 16773797000190543290 11315181 36 16343702162008456536 11524674 6 17989487433167908295 11578080 2 14997383047866928911 11646440 116 17917438643654395913 11796584 16 18272934947430804494 12107183 9 16375761515708739464 12166972 35 18113623395803846196 12236239 1 17967533489328719560 12403259 415 18412254047783564424 12403814 3 18114177549731972485 12596602 18 16153710933574579281 12616971 3 18040996289080525094 13140716 1 18127687342980099561 13533116 47 17703229508341945734 13583140 156 17095786760039633391 14251752 14 18334857204380624412 14251764 18 16805040727396369104 14341114 176 16950286208355235869 14856354 85 17095815394349686979 15183329 4 17988646268634599762 15788980 27 18334573555675773280 15849732 13 18187086157422646116 15927050 60 18335138700274445074 1601671 61 18409448085524462756 18222031 100 11530482233319715018 200 152 15123512514660665472 20645477 56 18411414016583273047 21033648 29 18270382941454691633 21236236 1 18201152273780001655 21279426 13 18128542552820908084 22182313 1 18337391513693740655 23198884 109 15841551873251351071 23402539 116 17988638614248510964 23536379 177 17312820468147719744 23559900 14 17988638653705187136 23569914 152 16334421974759801717 23569914 2 16086107576873399205 23569943 247 16843624681463366198 3004659 81 18335141995230512020 335352 9 18343584062018539060 350125 39 18410856525823383226 3545911 37 18342176661512894302 4073 2 15410602731909628540 4325135 7 17821449058468105373 5104073 3 18198054975172593522 5283173 99 11599733843946452547 5385378 56 18270972232410799539 542803 24 17748825224368205568 59755656 215 18272092656698180254 59755656 520 17918272056341199535 7226269 152 18131350812760756584 8272917 22 17386000625329922722 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 472.28 15.75 1.79 1.15 12.11 0.67 -0.04 -2.74 -0.95 -1.61 0.59 0.15 -0.16 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1021.981 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 263.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.11 10 0.62 11 0.69 12 -0.15 13 0.62 14 -0.18 15 -0.15 16 0.14 17 0.03 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.11 25 0.15 26 0.15 27 0.37 28 0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.24 6 -0.49 7 0.12 8 -0.14 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 17 20 21 22 23 24 rings 6 5 6 9 10 11 13 rings 6 7 8 12 15 18 19 rings 24 0 0 0 1 1 0 0 1 3