446156 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 9 8 8 8 8 8 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 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 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 25 25 26 26 27 27 28 28 28 29 29 30 30 32 32 32 31 15 32 18 62 25 63 33 67 33 8 9 10 14 11 13 12 15 12 17 16 19 20 34 21 22 35 36 37 26 27 24 38 23 24 39 42 43 44 45 46 47 48 49 50 51 52 53 25 40 41 54 28 55 29 56 30 57 33 58 59 31 60 31 61 64 65 66 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 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 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 18 3 23 24 39 1 1 25 4 28 23 55 2 1 17 11 38 24 54 18 2 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 -3.8142 -4.6154 1.7563 4.3411 6.9994 5.6726 -0.5245 -1.8295 0.2293 -2.4132 -0.2581 -1.6056 1.6672 -2.6451 -3.866 -2.1802 0.637 2.2423 1.8449 2.3945 -2.7056 -2.155 3.6626 1.322 4.2834 -2.1935 -2.7189 5.6781 -2.7455 -3.271 -3.2842 -6.0084 6.1032 2.2133 -3.6941 -4.2349 -4.0611 0.7251 2.2817 4.2941 3.6509 1.3991 1.3677 2.907 1.9604 2.3298 3.454 -3.354 -3.1036 -1.7128 -2.1633 -2.8011 -1.133 1.2106 3.6398 -1.7782 -2.7171 5.6816 6.4321 -2.7559 -3.6907 0.8474 4.6824 -6.3697 -6.2213 -6.5319 7.2569 5.0099 -1.1295 3.881 1.301 -1.0756 -1.3018 -2.6957 -2.4704 -1.6065 -1.2139 -0.3095 -0.1181 -1.8903 -3.6865 -1.0575 1.2178 0.8198 2.6907 -2.7621 -2.5337 -4.6572 -4.4294 2.3835 1.5256 1.1294 1.9668 1.7498 0.8084 3.2478 3.0308 3.7797 -0.9859 -0.6183 -0.9762 -3.4641 -1.7612 -0.0873 1.0674 2.8878 3.2551 2.288 -3.7542 -2.2945 -2.8982 -3.5057 -1.8907 -2.6898 -5.511 -4.155 -5.0463 -3.7646 -5.2854 -4.8033 1.2575 0.2729 1.5668 1.179 0.9539 1.464 3.8312 3.4452 4.0253 0.4754 -1.79 -0.0117 -1.0485 -2.0057 0.0163 -0.6154 0.6533 -1.5002 1.1044 -0.7248 -0.0069 0.2647 -0.2771 0.2789 -0.2885 -0.0041 -0.5732 0.561 0.5904 0.001 -0.594 0.0412 -1.8289 0.6207 -0.6322 1.8173 0.5479 0.3209 -0.0863 1.1776 -1.1705 0.4555 1.1828 -1.1654 0.0113 -0.3731 0.1953 -0.8053 0.7525 1.3426 1.0617 -1.6487 -1.0367 0.3299 1.6417 -1.6962 -2.6972 -2.0596 0.8805 1.5054 0.3936 -0.4077 -1.521 -0.8842 2.6881 2.0398 1.6903 1.3708 0.1208 2.0997 -2.096 1.5422 0.0064 2.0987 -2.0771 0.3384 -1.884 0.2752 0.0777 -1.3308 0.9287 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006CECC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.5145 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.032 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 18190165803451120922 12403259 226 18125439958508936216 12422481 6 18196394695002662019 12788726 201 18337096930788475203 12925494 130 18339635625605974552 13140716 1 18121788493325310883 14347332 77 18412822516495316692 14790565 3 17763185743939065224 15001296 14 18266455585057464368 15042514 8 18191871330362802771 15439362 3 17688865346407964261 16112460 7 18198917902964365209 19591789 44 17908423902310507859 19958102 18 18335128796026125429 22311459 1 18411418422993586315 23559900 14 18266732674313422240 350125 39 18410857633840880857 3886686 26 18120060967590710458 4144715 1 18408892811348220762 460360 51 18263660484580977114 508706 21 18339376209554675598 59755656 215 18410011061115630927 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 637.52 11.79 6.47 1.2 16.57 0.62 -0.06 -0.14 0.51 -7.03 0.89 -0.04 -0.39 0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1325.828 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 366.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 6 28 33 19 26 13 22 11 15 23 10 24 16 27 34 5 12 14 4 8 32 20 3 18 7 30 21 9 17 25 2 31 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.19 10 -0.14 11 0.03 13 0.14 14 0.14 15 0.42 17 -0.18 18 0.42 2 -0.56 24 -0.29 25 0.28 26 -0.15 27 -0.15 28 0.06 29 -0.15 3 -0.68 30 -0.15 31 0.19 32 0.28 33 0.66 38 0.15 4 -0.68 5 -0.65 54 0.15 56 0.15 57 0.15 6 -0.57 60 0.15 61 0.15 62 0.4 63 0.4 67 0.5 7 -0.62 8 0.17 9 0.17 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 13 19 20 hydrophobe 3 14 21 22 hydrophobe 3 5 6 33 anion 6 16 26 27 29 30 31 rings 6 7 8 9 10 11 12 rings 33 2 2 0 1 1 0 0 1 3