5719 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 8 7 7 7 7 7 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 2 2 2 3 3 3 4 5 5 6 7 7 7 8 8 9 10 11 11 11 12 12 13 13 14 15 16 16 17 18 18 18 19 19 20 21 22 22 22 17 8 11 17 4 9 14 21 14 20 23 9 10 12 10 13 16 24 18 25 26 15 27 15 28 19 29 20 30 22 31 32 33 21 23 34 35 36 37 38 2 1 1 1 1 1 1 2 1 2 3 1 2 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 -2.3117 -3.6728 1.9691 1.8928 3.5533 6.4393 -0.3753 -2.6568 0.962 -1.391 -5.0778 -0.6264 -2.9074 3.2377 -1.8922 1.2315 -3.4265 -5.3582 3.9739 2.6068 3.0995 -4.596 5.3261 -1.1776 -5.7783 -5.2939 0.1552 -3.8537 -2.0831 0.5344 -6.408 -4.7428 -5.1477 2.8161 3.2851 -4.2242 -5.1231 -5.277 2.4669 0.5603 -0.1876 0.4912 -0.6351 1.4665 -1.0991 -0.3471 -0.9358 -0.1914 0.0539 -2.1626 -1.4106 -0.0517 -2.3183 -1.5281 1.9399 -0.478 0.7305 -1.3189 1.0311 2.7897 1.1342 0.5913 0.8614 -0.7128 -2.8767 -1.5563 -3.1401 -2.1284 -0.7755 -1.3595 0.2569 -1.8092 1.6256 3.7678 2.3466 2.9562 -0.1697 0.117 0.1911 1.3705 -1.5712 0.1742 0.1551 0.4187 -0.4427 -0.1464 0.0323 1.0225 1.2859 -0.3812 1.5878 -1.6183 -0.2044 -1.3601 0.4789 -2.1353 1.5296 -0.6461 0.3117 -0.8685 0.2593 0.7768 1.2703 1.7938 2.2719 -2.1877 -1.4469 -1.5701 -2.1415 -3.1002 2.4132 -0.9695 -1.4908 0.1924 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000165700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.8373 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.651 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18272367606970630969 10498660 4 18263643961974145573 11640471 11 16805617970357366835 11725454 13 18271232872268801707 12107183 9 17825090538042341202 12236239 1 16515683385690059866 12403259 415 18339654342962407503 12596602 18 16805605927311462096 12670546 177 17703785925401995279 13257819 101 18272930553299244836 13402501 40 18342171180729040616 13583140 156 18341333396166378130 13911987 19 17345202284330056512 13965767 371 17096925759206618301 14178342 30 17894920662745346258 14251764 38 18408887373128170853 15537594 2 12391516386438828749 15961568 22 18410011061200871652 17349148 13 17894629266852766799 19930381 70 17202466974662114953 200 152 15913332394263968611 20600515 1 18040445385935804829 20645477 70 17417821599802373846 21033648 29 18189349999897523529 23402539 116 18335131051015791815 235170 7 17632010858665619157 23557571 272 18338804545165780323 23559900 14 18188791465234254230 26918003 58 12252179666958952301 2838139 119 18341885325254654092 341906 21 18113340807933973477 3633792 109 17169244010942203123 4325135 7 17346596417813254815 495365 180 18130219355235057618 5104073 3 18042974173123348689 7808743 9 18260548935077765584 7970288 3 11455589016243687181 9849439 229 17825103702175989037 9981440 41 18041000614081282067 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 442.55 11.89 2.44 1.58 3.87 0.77 -0.37 7.21 -1.23 -2.2 0.22 0.66 -0.8 2.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 958.688 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 239.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 47 22 16 80 48 21 13 49 41 62 3 38 20 55 71 6 85 39 73 36 64 83 9 50 33 69 11 7 52 60 23 18 58 42 17 25 81 68 51 46 8 82 5 24 26 29 34 37 59 76 72 56 14 40 10 54 44 27 2 84 19 86 15 57 75 70 4 45 12 74 28 53 63 61 43 32 79 67 65 78 87 77 66 35 30 88 31 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.57 10 -0.15 11 0.3 12 -0.15 13 -0.15 14 -0.03 15 -0.15 16 -0.14 17 0.57 19 0.02 2 -0.48 20 0.38 21 0.14 22 0.06 23 0.54 24 0.15 27 0.15 28 0.15 29 0.15 3 0.6 30 0.15 34 0.06 35 0.15 4 -0.71 5 -0.58 6 -0.56 7 0.03 8 0.12 9 -0.06 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 7 1 1 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 3 4 14 19 21 rings 6 3 5 9 14 16 20 rings 6 7 8 10 12 13 15 rings 23 0 0 0 0 0 0 0 1 1