210332 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 8 7 7 7 7 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 20 20 21 21 24 24 25 25 26 26 27 28 29 19 20 9 15 41 17 18 21 15 23 16 29 50 23 24 53 22 23 22 29 10 11 30 12 31 32 13 33 34 14 35 36 14 37 38 39 40 16 22 19 42 43 20 44 45 46 47 48 49 25 26 27 28 27 51 28 52 54 55 56 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 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 2 1 2 1 1 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 48 49 50 51 52 53 54 55 56 7.3265 -3.0414 4.7976 -1.6504 -5.3245 -0.2706 -2.5806 -5.0096 -1.9316 -2.3717 -1.388 -3.3208 -2.3407 -2.738 -2.8843 -3.9715 5.9253 4.92 7.2373 6.2864 3.5322 -3.8012 -1.5768 1.0026 3.3229 2.4787 2.06 1.2157 -5.9036 -1.1334 -2.854 -1.4819 -0.4362 -1.1636 -4.2859 -3.5228 -1.8624 -3.2405 -1.8582 -3.4695 -3.9872 5.9047 5.8672 4.1449 4.817 7.3355 8.0825 6.4271 6.3795 -5.8128 4.1275 2.6121 -0.2711 1.9094 0.4409 -6.976 1.05 1.2951 -0.1245 -0.6309 -0.7566 -2.4972 -2.8674 -2.9392 2.2243 3.4945 2.5422 4.3593 3.4101 4.6773 -0.0639 -0.9295 -0.9244 1.3228 -0.33 1.7979 -0.719 -2.2926 -1.9692 -1.9023 -1.8647 -0.1639 -2.4556 -0.7548 -1.988 1.7665 3.2376 4.088 3.0784 1.6262 3.8533 5.294 3.6808 2.836 5.322 5.2413 1.656 -0.9097 -1.9696 1.8702 1.5455 -0.435 -0.8505 2.8525 1.7065 0.1178 -2.3037 0.7136 -3.4737 -3.346 -0.3182 -2.1204 -0.342 -0.4646 0.0102 -0.1416 -0.2451 0.173 0.1496 0.0794 -0.5615 -1.2961 0.8351 -0.4662 1.6574 0.907 -0.264 -0.1755 -0.4876 -0.1952 0.0119 0.2868 0.0484 0.0262 0.0536 0.1305 0.8158 -0.678 0.8568 -0.6371 -0.087 -1.1596 -2.2471 -1.5427 0.7259 1.3933 -0.3468 -1.002 2.6057 1.9095 0.789 1.4966 -0.511 -1.5844 -0.1653 0.3541 -1.2644 1.0992 -0.4495 0.0299 1.3758 -0.3869 1.4001 -1.3043 0.4522 1.4622 -1.2582 -0.1033 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003359C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.3963 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.031 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18265895757493045254 100830 39 18410009927998729476 10670039 82 18410855456545344626 11101153 10 18409449223701404260 11578080 2 14762972688269322779 12107183 9 17757823430115001338 12166972 35 17677331739777163534 12390115 104 18338525127715384988 12788726 201 18334851715001516315 13402501 40 18270678796012979392 13560911 43 18188766270829183560 13631057 29 18410853269800569756 13726171 33 18342460283757502288 14068700 675 18263082265686717653 14251764 75 17909273481202109992 14394314 77 18410016533679802753 15131766 46 15552169337451663392 15276724 80 18340207397585576371 15289351 153 18411407416474001944 15338160 23 18201167563800194257 15419008 145 18188473719944056816 15419008 47 18059573646065071136 15484559 13 13531559075315861554 15961568 22 18409731789515308502 17844677 252 18411424973541230446 18336668 15 17968376870370861199 19309040 13 17414996850834963717 19611394 137 17826523450623199163 21049683 271 18190742132321782647 21236236 1 18411419492898781412 21315764 268 18411978096730570396 21796203 349 17758430691457323971 221357 26 18272370910475643106 22956985 138 17106514965733805867 249057 25 17894918425884296156 283562 15 18408603639483608235 4197921 191 18260831531958435476 469060 322 18335150794901441065 5104073 3 17969502615632598282 57527585 21 17986652806524030821 6677587 24 15583107056980786341 7808743 9 18266457616170871568 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 556.07 15.75 5.41 0.95 25.53 5.69 0.13 -0.43 -1.04 -9.13 0.9 -0.31 0.69 -0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1203.807 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 23 25 33 18 4 5 31 13 35 32 40 19 3 12 9 2 15 26 16 29 14 11 21 37 30 34 24 7 17 6 27 39 28 38 8 36 20 22 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.56 15 0.41 16 -0.15 17 0.37 18 0.37 19 0.28 2 -0.87 20 0.28 21 0.1 22 0.48 23 0.72 24 0.1 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.04 3 -0.84 4 -0.62 41 0.4 5 0.03 50 0.27 51 0.15 52 0.15 53 0.4 54 0.15 55 0.15 56 0.15 6 -0.6 7 -0.57 8 -0.57 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 2 donor 1 3 cation 1 5 donor 1 6 donor 3 5 8 29 cation 4 4 6 7 23 cation 5 5 8 16 22 29 rings 6 1 3 17 18 19 20 rings 6 21 24 25 26 27 28 rings 6 4 7 15 16 22 23 rings 6 9 10 11 12 13 14 rings 29 0 0 0 0 0 0 0 1 15