2947809 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 16 8 8 7 7 7 7 7 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 2 -1 6 1 1 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 19 19 22 22 23 24 24 25 25 26 26 27 18 21 6 6 9 10 13 11 12 14 20 21 22 44 21 23 11 28 29 12 30 31 32 33 34 35 15 36 37 16 17 38 39 40 18 41 19 42 20 20 43 23 24 25 26 45 27 46 27 47 48 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 2 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.7045 1.7152 2.6184 -5.2834 -2.964 1.6762 3.7122 2.2977 -4.0262 -5.4096 -2.821 -4.2499 -6.4242 -1.8079 -7.7048 -0.7454 -1.6716 0.4067 -0.5197 0.5194 2.6044 4.1917 3.2917 5.3016 3.4955 5.489 4.6032 -4.0118 -3.9274 -6.3197 -5.4433 -2.7298 -1.9163 -4.3427 -4.322 -6.4913 -6.3142 -7.6155 -8.0355 -8.512 -0.8385 -2.455 -0.4728 4.1173 5.9877 2.8129 6.3406 4.7753 -1.1969 -4.2125 -3.1598 1.5198 -0.1434 -3.3368 0.545 0.4222 2.0373 0.0884 1.309 -0.7055 2.2595 -0.9292 1.7599 -0.7342 -1.9397 -1.518 -2.7235 -2.5128 0.003 1.4254 1.3305 2.271 2.1184 3.0481 2.9746 1.9326 3.1058 -0.3421 -0.0802 1.5447 1.6847 -1.7485 -0.6862 2.1799 3.3229 1.6709 0.8012 2.4741 0.033 -2.1241 -3.4849 0.3496 2.3262 2.0686 3.7219 3.5911 1.9734 -1.1898 0.5117 -0.1119 0.0056 -0.2948 1.568 -0.142 0.4424 0.1884 -0.1568 -0.4184 0.4267 -0.0591 -0.211 0.846 -1.0318 0.7809 -1.097 -0.1907 1.0346 0.6324 -0.4254 0.6209 -1.5708 -0.527 -1.6044 1.5358 0.2154 -0.2404 1.2733 -1.2251 0.335 -0.0906 -1.5135 1.5187 0.1811 -1.2994 0.2002 -0.0116 1.6133 -1.7628 -1.8714 2.4743 1.4584 -2.4132 -0.5806 -2.483 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002CFAE100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.0544 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.017 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18265634108633434806 10554248 39 18055620734797789197 10673678 19 18413392029343187747 10721379 63 18129114320337406998 10906281 52 18341054035093779009 10937287 8 18339081600583856118 11297750 10 16906083372046870486 11720765 8 17559687148844356164 12107183 9 18335408102924825960 12342043 65 13335828606907871560 12633257 1 15285638867004027016 12788726 201 17686334674314787938 12895836 83 18270399524138493097 12895837 130 17975983377674939356 13540713 5 18270095994711062927 13583140 156 17170936077822701003 13944108 23 18339080376387295489 14114211 68 18342471334560316745 14251764 75 18262521506145946588 14294032 229 18198067082501219155 1454969 45 18268708489126481351 14790565 3 18338799043107017001 14840074 17 17822575000992812509 14849402 71 18261393278762254274 15163728 17 18338807804898031054 15198563 99 17622162794692890367 15297060 5 18272096036310194584 15342168 16 18410007720058232005 15439362 3 18411140238863482374 15840311 113 18119536441137995845 15961568 22 18259704467678197245 16120349 67 18264789799113843068 18785283 64 18265612087339497542 20567600 9 18340498763450054732 21365058 113 17837785421296803983 21756936 100 17898009277323430080 22149856 69 18059296458251380515 23559900 14 18127407852779984723 245318 6 18260840322733474780 312425 83 17907039596725177748 3388396 114 16466148484125592324 3411729 13 18334577919357245289 3472631 163 18340488962319270333 38570 142 17822586009653010916 397830 11 18041011626967986705 439807 62 11095881588820746885 45377200 153 15122927635738726261 474 4 18186796989252289811 484985 159 10198254013444051252 5081480 168 18054225432307526638 56616090 278 18042123167786743970 59682541 52 16988574472047549964 613672 6 11170173389720899273 7288768 16 17822853207403990874 7808743 9 18339920536223959009 9849439 229 18341602776293305840 9981440 41 18336270153330453275 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 522.85 14.82 4.5 1.36 18.22 2.78 0.11 -19.52 -0.33 -3.45 -1.61 -1.52 0.17 -1.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1123.253 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 57 49 67 48 23 53 54 14 58 20 2 64 39 38 3 50 11 4 43 40 47 63 12 28 45 61 68 59 9 44 60 41 18 8 13 36 66 25 62 65 55 37 42 69 21 31 52 34 10 26 7 17 56 19 6 15 30 46 33 51 5 22 35 27 32 16 24 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.16 10 0.27 11 0.37 12 0.37 13 0.27 14 0.1 16 -0.15 17 -0.15 18 0.1 19 -0.15 2 -0.52 20 0.13 21 0.24 22 -0.15 23 0.23 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.52 4 -0.81 41 0.15 42 0.15 43 0.15 44 0.27 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.84 6 0.91 7 0.03 8 -0.57 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 5 cation 1 7 donor 3 7 8 21 cation 5 7 8 21 22 23 rings 6 14 16 17 18 19 20 rings 6 22 23 24 25 26 27 rings 6 4 5 9 10 11 12 rings 27 0 0 0 0 0 0 0 1 1