182951 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 17 17 9 9 9 8 8 8 8 7 7 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 2 3 4 5 6 6 7 7 8 8 9 10 10 10 11 12 12 13 13 14 16 16 17 18 19 19 21 21 21 22 22 22 23 25 25 25 26 26 26 14 20 17 23 23 18 22 15 23 24 25 24 11 15 21 12 13 14 16 17 15 18 27 19 20 20 28 29 30 31 24 32 33 34 26 35 36 37 38 39 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 2 1 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 39 -1.9797 3.399 -1.6408 -6.3333 -4.3805 3.0239 -4.6203 5.0594 5.6213 -3.546 -2.4472 -1.7879 -0.5344 -2.4683 -3.6064 0.6562 -0.5052 1.876 0.7146 1.9052 -4.5174 3.3001 -5.001 4.7923 6.4468 6.5735 0.6333 0.7205 -5.2601 -5.0025 -3.994 2.8665 2.9049 -4.8128 6.9135 6.9417 7.6237 6.0675 6.0951 1.2018 -3.1551 -2.877 2.1297 3.0431 -0.7797 1.4304 2.0937 -0.0922 -0.3099 -1.0835 -0.656 -1.257 0.3862 0.5873 -0.7328 -2.3613 -1.3129 -2.9414 -2.4173 -0.4887 0.5825 1.8682 0.7843 2.4415 3.9161 0.1232 -3.8014 0.3113 -1.457 -0.4641 1.2232 0.8422 1.1326 2.2305 1.8507 4.2169 4.5195 4.146 1.639 1.0758 1.2769 0.9149 1.2021 -0.729 -0.3708 -0.11 -0.5941 -1.531 -1.5118 -0.4283 -0.0677 0.2367 -0.5054 -0.5709 0.7839 -0.2227 1.1322 0.6288 -2.5851 -0.4109 0.9325 -0.3903 -0.0567 0.2618 -1.2422 1.7969 -2.5526 -2.4388 -3.5445 -1.1853 0.5784 1.7213 -1.0253 0.7222 0.3103 -0.4991 1.2196 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002CAA700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.8367 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.456 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 14707483629669024486 11059845 2 12108880252081493311 11135609 187 18261659451044354269 11135609 201 18339082687083956067 11273773 42 18343018921753454077 11393246 34 8502114932328023736 12236239 1 18126275351550326835 12390115 104 18188219818066587926 12616971 3 18266733576589110463 12788726 201 17559679434450447473 12895837 130 18130228284398304276 13955234 65 18042404617183886378 14251764 75 18411703175019086248 14739800 52 18058426812635060978 14848178 96 18335696174554688460 14849402 71 18262522477583482834 15188451 53 12396302582002941293 15685185 35 18266181810382920404 17780758 139 12540958725615414020 19438510 23 18412546530977356040 19784866 34 18408323276328219322 21033648 144 18260260841609167302 21033648 29 16805602508707249391 21401589 2 17967813885561621144 21756936 100 18412830191812935943 22122407 14 17977116660778133873 23559900 14 16844163429122853023 23569914 2 17026522964924774437 268830 7 18337383834160482839 2748736 6 18339071709739098596 283562 15 17972879443201231322 2838139 119 18343303682580339684 312425 83 17703239425035882238 3472631 163 18202005387006779077 38570 142 18268447762255296582 393628 194 18266180720025938020 474 4 18336544915230971499 5104073 3 17967526918076457570 543368 44 18342453764313345669 59755656 520 18261398827416999175 633830 44 18339643309308060127 7288768 16 18114188548462904859 9981440 41 18188488116083881818 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 483.55 14.56 4.13 1.52 10.86 0.47 -0.43 18.66 -1.11 4.29 2.19 -2.36 -0.17 -2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1005.756 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 21 31 33 51 88 38 84 64 70 29 72 46 98 56 14 57 91 45 23 54 62 76 86 25 93 44 69 73 60 75 58 87 67 37 83 77 39 50 81 97 49 63 40 16 43 36 52 28 82 68 95 100 78 61 85 65 20 80 74 19 7 53 48 22 24 96 13 55 30 47 4 79 5 99 35 32 27 15 10 41 26 9 90 8 71 92 12 2 18 11 94 42 59 34 3 89 6 17 66 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 27 1 -0.12 10 0.31 11 -0.71 12 0.23 13 0.05 14 0.12 15 -0.09 16 -0.15 17 0.19 18 0.08 19 -0.15 2 -0.18 20 0.18 21 0.26 22 0.34 23 0.96 24 0.66 25 0.28 27 0.15 28 0.15 3 -0.19 4 -0.34 5 -0.34 6 -0.36 7 -0.34 8 -0.43 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 11 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 5 10 11 12 14 15 rings 6 13 16 17 18 19 20 rings 26 0 0 0 0 0 0 0 1 1