4965702 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 16 16 8 8 8 8 8 7 7 7 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 2 3 3 4 4 5 5 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 26 6 7 9 17 25 20 21 18 19 23 25 11 12 13 14 15 11 16 25 27 28 18 29 30 19 31 32 20 33 34 21 35 36 22 23 22 24 41 42 43 44 37 38 39 40 45 26 26 46 47 2 2 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 2 2 1 1 1 1 1 1 1 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 2.1604 -3.6939 4.7125 -3.9747 -1.5268 2.8394 1.4222 -2.6207 3.2857 -1.994 -2.594 -3.421 -3.154 2.7137 4.2209 -0.8409 1.0842 -3.4437 -3.1841 3.8576 5.3013 -0.0262 -0.5848 1.3475 -2.3912 0.5046 -1.967 -3.5945 -4.4504 -3.0282 -2.5249 -4.1695 2.126 2.082 4.6912 3.6741 4.4474 3.4627 5.9662 5.9138 -2.4431 -4.089 -3.6368 -2.1746 -0.199 2.213 0.705 -1.1103 3.4702 0.1266 -3.125 3.3511 -0.8914 -2.3449 -0.9498 -0.9032 1.3364 0.2755 -0.7632 -2.0712 -0.9531 0.25 1.1661 0.237 -2.0578 -3.3349 -1.0076 0.1454 0.0689 2.3848 1.4786 2.6483 2.5733 0.145 0.5704 -0.4878 0.0211 -2.2513 -1.8423 -0.0503 -1.8378 0.2391 1.1889 -1.9253 -0.9865 1.0132 -0.7543 -2.3286 -1.9392 -4.1563 -3.6496 -0.8776 1.6097 3.5299 1.3493 -1.149 -2.1439 0.5505 0.3166 2.618 1.1258 -0.689 0.0758 -0.7027 -1.4851 0.5291 -1.4749 -1.3017 0.2256 0.0412 1.0627 1.3368 -0.6201 -2.3045 -0.8417 0.231 0.6395 1.6741 -0.527 1.4638 -2.3755 -1.8198 0.2632 1.1831 -2.3541 -1.8237 -1.4949 -1.4238 1.213 0.0924 -2.1928 -3.3251 -0.7881 -0.7076 1.6955 2.2131 -1.1847 -0.3283 -0.2636 2.3186 1.9319 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004BC54600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.0297 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.881 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 14326999765433791811 11640471 11 17824555075747978500 121448 382 18187091645916181218 12160290 23 18056183688318274473 12553582 1 18338226167758429467 12596599 1 17987230208879301067 12714826 92 18341898476190949577 12788726 201 18261107457436525251 13135754 10 18058754441145776337 13726171 33 18341905073535633840 14022347 108 17986383382724684768 14251757 5 18411703145392301669 14251764 30 18129959973559860766 14790565 3 17839184013289241425 14932701 244 18262532505947250868 1813 80 18198633309371957103 19319366 153 17750231401082478195 20429585 67 17915754261108790712 20645476 183 18048595924041057293 21133410 230 11016872821620160044 21591331 117 18265634228196446107 22122407 14 11968395600647488895 22182313 1 17988063582953214240 23419403 2 17468797372473893024 23557571 272 18272364248649245876 23559900 14 17986101921434105310 238078 22 18408889563576542883 4058900 60 17618513082220190625 4371632 12 13293276080477604067 445580 2 11458688527016318952 4921388 177 18270409273867125444 5283178 26 17060350633689253055 57527585 103 16191760439444188846 6287921 2 17413588698556892287 77296 10 14707764160317407232 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 498.48 8.97 4.02 2.05 6.59 0.75 -0.08 -3.12 -3.92 -6.55 0.08 1.75 -0.36 1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1042.126 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 4 24 30 34 44 36 50 57 49 33 10 15 13 29 60 51 31 18 3 5 45 55 16 22 56 47 25 32 43 28 14 7 48 27 11 9 39 26 59 58 46 2 42 23 53 54 17 6 37 35 19 12 40 20 38 52 8 41 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 1.45 10 -0.48 11 0.57 12 0.27 13 0.27 14 0.36 15 0.36 16 0.12 17 -0.01 18 0.28 19 0.28 2 -0.38 20 0.28 21 0.28 22 -0.15 23 0.08 24 -0.15 25 0.59 26 -0.15 3 -0.56 4 -0.56 45 0.15 46 0.15 47 0.15 5 -0.23 6 -0.65 7 -0.65 8 -0.81 9 -0.85 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 5 5 10 16 23 25 rings 6 16 17 22 23 24 26 rings 6 3 9 14 15 20 21 rings 6 4 8 12 13 18 19 rings 26 0 0 0 0 0 0 0 1 1