1383884 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 8 7 7 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 12 13 12 25 6 12 37 25 46 47 7 8 26 9 27 28 10 29 30 11 31 32 11 33 34 35 36 15 17 15 16 18 38 20 21 19 39 19 40 41 22 42 23 43 24 25 24 44 45 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 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 -1.7037 -1.9783 2.84 -3.6146 5.0991 -4.5844 -6.0053 -4.3135 -6.3446 -4.6587 -6.0872 -2.3956 -0.4491 1.8959 0.6446 3.065 -0.3582 2.02 0.893 2.9429 4.3156 4.0705 5.443 5.3204 3.9433 -4.4618 -6.1438 -6.7187 -4.9169 -3.2639 -5.7586 -7.3986 -4.5326 -3.9588 -6.791 -6.2782 -3.8139 0.5036 -1.2356 2.9679 0.9878 1.9841 4.4551 6.415 6.2367 6.0324 5.0358 1.4012 0.7895 -3.4087 0.3722 -3.6568 -0.2678 0.0254 -1.7739 -0.7067 -2.4995 -2.2058 0.8465 1.9116 1.5874 1.0783 0.7379 3.227 2.9165 3.7363 -0.6345 1.2908 -1.4536 0.4718 -0.9004 -2.8847 0.1586 1.1037 -0.2849 -2.2027 -1.9656 -0.2955 -0.536 -3.5793 -2.1987 -2.6426 -2.6876 0.4422 0.0605 3.8643 3.3483 4.7693 -1.081 2.3482 0.902 -1.4747 -3.3148 -4.6595 -0.7216 1.5058 0.464 -0.0848 0.1582 0.7838 0.2918 0.8552 -1.0068 -0.4453 -0.8923 0.3529 -0.3747 -0.0936 -0.4413 -0.1547 0.0211 0.3114 0.3687 0.064 -0.4324 0.0047 -0.4916 -0.2731 0.2306 1.7868 0.1472 1.0659 1.6657 1.109 -1.837 -1.2549 -0.3063 -1.2344 -0.173 -1.8578 -1.0779 -0.7923 0.0669 0.6207 0.6907 0.3145 -0.6399 -0.715 -0.3368 -0.03 0.3051 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00151DCC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.7902 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11719270 70 18122056770121508168 11796584 16 17917439752299088269 11963148 33 18335976541504612242 12107183 9 18270975544569134945 12596602 18 17418099840362573736 13103583 49 18059591156446529865 13533116 47 18341613732680959793 1361 2 18338516447117241298 13631057 29 18338803308784625108 13911852 28 18411417271994449031 13955234 65 18055071218690128177 1454969 45 18337114562003784332 14681490 219 18334293145835121417 14866123 147 18122910828874009025 15183329 4 18334850633180907877 15250474 111 18271245027569607447 15352361 1 18409451366599622770 15537594 2 18343584062034357190 15927050 60 17693941100372144804 17492 89 18122343485295377686 17857418 61 18412546526645205207 20028762 73 17988645245805097959 20567600 247 18342172319300984023 20775530 9 18042692706383254570 21049683 118 15047284366188545891 21478907 32 18337673001366117785 21585483 132 17843100757734358559 21703447 108 18200867495583414489 22224240 67 18127965520198017120 22950370 63 18411705361289743952 23559900 14 18266174118739597553 23569914 152 17760329277713334631 23845131 108 17189807377668108872 24893989 43 17484529193065737223 25222932 49 18342174505386616982 2838139 119 9871750161119886249 3004659 81 18040715861907126752 314194 84 18337681896285085793 3421961 26 18412261778566461104 345986 75 17918276428565283169 3882209 13 17250578034007303299 4073 2 18191590954997862401 444735 86 18187077330685013394 463206 1 18335426797841994051 465052 167 18201725080213661268 5104073 3 18128250078950261712 5283384 97 18411695513051021327 5309563 4 18413108342611371756 59682541 52 18335969974662199031 7970288 3 18339921524172490750 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 486.92 15.68 4.4 0.89 14.88 0.76 0.05 13.25 -2.16 -4.26 0.42 0.8 0.05 -0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1046.107 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 266.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 129 332 74 187 261 445 13 387 271 578 119 133 191 104 199 107 523 651 116 625 6 587 247 146 68 207 76 38 196 141 96 97 582 576 77 73 80 39 418 34 284 200 100 574 376 21 186 32 90 405 71 275 85 15 134 9 420 173 306 50 66 101 627 88 390 194 130 385 87 552 70 89 124 244 193 20 347 81 355 33 136 72 109 398 596 267 298 17 123 519 86 539 22 83 102 183 530 176 412 514 326 311 62 540 432 52 75 238 47 290 461 535 240 225 190 8 487 55 556 28 473 434 7 16 46 361 400 19 111 589 103 435 164 548 4 3 427 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.23 12 0.78 13 0.08 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 0.54 3 -0.57 37 0.37 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.37 5 -0.8 6 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 13 14 15 17 18 19 rings 6 16 20 21 22 23 24 rings 6 6 7 8 9 10 11 rings 25 0 0 0 0 0 0 0 1 4