25027363 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 16 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 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 1 1 1 1 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 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 24 24 25 25 25 26 26 27 27 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 34 34 34 35 35 35 3 4 5 35 19 28 23 67 27 33 74 8 9 12 36 10 16 20 11 13 37 15 17 38 14 18 39 14 40 41 15 42 43 24 44 45 22 46 47 23 48 49 21 50 51 21 25 26 52 53 54 55 56 23 57 58 59 26 30 27 31 60 61 62 28 63 29 64 32 65 66 71 72 73 68 69 70 33 34 75 76 77 78 79 80 81 82 83 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 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 12 9 36 2 1 8 7 16 10 20 2 1 9 7 13 11 37 2 1 10 8 17 15 38 2 1 11 9 14 18 39 1 1 19 2 25 21 26 2 1 23 5 17 22 59 1 1 25 19 27 31 60 1 1 27 6 25 28 63 1 1 28 2 27 29 64 1 1 32 29 33 34 75 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 6.4605 -4.8142 6.9799 6.2281 5.0358 -4.586 1.6972 3.1719 1.0492 3.975 -0.3983 0.6715 1.8153 -0.6605 3.2951 3.7995 4.2386 -1.3518 -3.3615 3.2872 -2.7315 4.0348 4.8797 -1.86 -2.9901 -3.2036 -4.3096 -5.3061 -6.7008 -1.9908 -2.5629 -7.0424 -5.9206 -8.3785 7.5499 1.688 1.038 4.9624 -0.398 0.806 0.7313 1.723 1.3889 3.3774 3.8355 4.7695 3.1769 3.3093 4.8862 -0.9073 -1.4835 2.8151 4.339 2.8355 -3.4099 -2.7064 4.5428 3.0767 5.8675 -2.189 -3.5295 -3.944 -4.3837 -5.3298 -7.4281 -6.7443 4.5034 -1.618 -2.4011 -3.3041 -2.5713 -1.0339 -2.5099 -3.8842 -7.1435 -5.9077 -6.1338 -8.6437 -8.3421 -9.1807 7.1186 7.6869 8.5097 -2.7861 0.7901 -1.8643 -4.1787 -2.1597 -2.654 1.3355 1.7865 1.896 1.3639 1.3853 1.6978 1.448 1.5924 1.8363 1.142 -0.1564 2.1216 0.793 3.3201 1.4838 -0.3609 -0.6884 1.7521 -0.716 1.6691 -1.2266 -0.5383 -0.6292 2.0566 -1.5092 -2.1178 -2.8662 -2.2686 -2.7499 0.2383 2.9946 1.8461 0.3123 2.7207 0.9984 0.3642 1.9099 2.9278 1.4385 1.6169 1.3438 -0.7051 -0.3643 2.2106 3.1539 3.6467 3.6255 3.8878 2.2784 0.7965 -0.715 -0.8933 -0.2291 -0.8255 2.6941 1.3253 -0.8246 -0.9929 -0.1485 -0.0781 -2.7364 -1.1387 -2.563 -1.4702 2.9747 2.2017 1.2367 -3.1152 -2.5815 -2.5573 -3.9414 -3.3254 -1.8231 -1.7774 -3.3565 -1.7165 -3.171 -0.2651 -0.8616 -1.2562 -0.597 0.4238 0.2791 0.4181 0.6032 -0.8523 -0.677 -0.7267 1.4917 -2.0927 0.761 -1.9846 1.8688 -0.7454 -1.6625 -0.6112 0.7931 -1.8337 1.7579 0.5329 1.3583 -0.3653 0.6608 0.2133 -0.6955 -0.1009 2.8331 -1.6099 0.1067 0.866 0.8298 1.1399 0.3394 -0.8298 -0.6347 -0.9413 1.8553 2.3315 -2.2278 -2.9901 -2.0563 -2.8522 2.0719 2.7489 -0.9402 -1.6055 -2.6611 -1.3099 1.7254 0.8469 -0.0238 -2.1778 -2.6865 2.6639 1.7221 0.6636 0.3731 0.4314 1.3964 1.234 -1.6946 -0.7657 0.8472 1.0867 -2.0157 -1.3581 -2.4133 2.9749 3.3404 3.3409 0.8568 -0.8845 1.9194 0.856 0.9391 1.8297 0.2691 1.9385 1.4626 0.8325 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017DE32300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.3937 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.144 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 16916792808405072980 10556698 54 14562522990630727630 11135609 12 18411973672671331138 11135609 201 9367045749906787772 11135609 99 18413385445733660630 11315621 136 18335139787285116634 117089 54 18409737226907637570 11763715 3 18264790872450206349 12120059 9 18198319919189842703 12166972 35 18407762534220129364 12342043 65 18409720755865916820 12422481 6 18272085032872923215 12633257 1 17059218227618866077 12895837 130 8790300249745555794 12988421 55 13182441224173514532 13383661 66 18266743481116446082 13533116 47 18339922718125549608 1361 4 18189900992456569739 13690498 29 17458623346315978772 13782708 43 18270392927944062479 13947947 140 18341050722577553591 14068700 675 18187080599608604540 14347332 77 17385989673058101941 14739800 52 10735879456734915326 15001296 14 17386847390516258891 15183329 4 17240757450119698993 15361156 5 17168434744123863437 15475509 35 18272649069573986602 15510800 12 18410283692918709318 16728300 4 18201719518663620535 16990366 60 18263631897922812210 17492 89 18412542132619796720 18393751 57 17836911671116750792 18603816 31 18121221978870930930 19303781 99 18335965507617415470 19438510 23 10375861975059004878 19841028 212 18334013912599828650 20775438 99 17461999078830656410 20775530 9 18338219501979761438 208703 8 18410571756390985586 21033648 29 14692293889406028608 21033650 10 16733542698171245885 21057603 130 18335709296027982850 21130935 74 18268431412095964227 21344244 181 17531248413351002539 21814621 53 18342442730421465433 22122407 14 10447661218118921967 22223350 30 17487321884102291163 23559900 14 18411689989792007468 24180151 214 17766023944322917616 25269216 80 16008751308485503939 2838139 119 9438865854086513443 3004659 81 18113614616283349313 3383291 50 18272930514265412975 3472631 163 9871480815690027481 3680242 22 17846215613496587207 3862424 121 17604450594482784395 3886686 26 17339297609892415011 3918712 181 10015595978165566719 392239 28 16988551412167261710 439807 62 18408326596459498727 44880168 125 18339915017893233967 474113 269 18060127757492898223 5104073 3 15912749717457146173 5718773 13 18335700520650434182 57527293 21 16558176224343123732 70251023 43 18186803595360981732 7970288 3 18268146449489777402 9831232 110 18260823778624958230 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 696.56 19.8 4.07 1.98 5.73 2.79 0.23 25.78 1.85 -4.04 0.34 -0.65 -1.2 0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1463.527 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 396.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 3 5 2 10 12 8 9 6 11 4 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.33 11 0.14 12 0.14 14 -0.28 19 0.28 2 -0.56 23 0.36 24 -0.28 26 0.14 27 0.27 28 0.28 3 -0.65 30 0.14 33 0.27 35 0.11 4 -0.65 5 -0.91 6 -0.9 67 0.42 74 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 5 2 19 25 27 28 rings 5 7 9 11 12 14 rings 6 6 27 28 29 32 33 rings 6 7 8 9 10 13 15 rings 6 8 10 16 17 22 23 rings 7 11 14 18 19 21 24 26 rings 35 11 11 0 0 0 0 0 1 1