22943006 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 16 8 8 7 7 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 2 -1 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 16 16 17 17 18 19 20 21 21 22 22 23 23 24 17 19 15 15 6 7 9 18 19 8 15 25 10 11 26 27 28 29 30 31 13 32 14 33 13 14 16 34 35 20 36 18 21 22 20 37 23 38 24 39 24 40 41 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 6 4 8 15 25 3 1 16 12 36 20 37 19 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 4.0299 -5.8286 -7.3137 -4.7389 3.8566 -5.435 -3.3307 -6.2248 -5.5088 -2.5737 -2.6953 -0.5457 -1.1812 -1.3029 -6.2705 0.9261 5.5007 5.2059 3.1518 1.7432 6.8203 6.2715 7.8562 7.5877 -4.7718 -5.6034 -6.5974 -7.1029 -5.1482 -5.4461 -6.5747 -3.0255 -3.2506 -0.634 -0.8242 1.3527 1.3066 7.0375 6.0731 8.8849 8.4063 1.8364 -0.1804 1.3609 -0.4294 -0.7364 0.8283 -0.4821 1.1448 -1.6346 0.621 -1.6371 -0.586 0.569 -1.689 0.6458 -0.6409 0.9437 -0.4229 0.3687 0.4399 1.4187 -1.3447 0.4853 -0.879 1.6705 1.054 2.1749 0.5032 -2.1533 -2.3229 -1.4402 1.5223 -2.5109 1.4398 -2.5958 -1.6408 1.4349 2.4823 -2.4127 0.8317 -1.5902 -0.0423 1.8864 1.0922 -0.4173 0.0124 -0.2324 -0.3558 -1.49 -0.6526 -0.7506 0.1002 -0.2332 -0.6894 0.1614 1.0398 -0.1682 0.0706 0.0871 -0.0588 -0.1462 0.1396 0.1757 0.2267 0.2447 -0.0058 -2.3877 -1.4507 -1.6155 -1.5482 0.1973 -0.8072 -1.1541 0.4273 -1.0374 0.5231 -0.1182 -0.1654 0.126 0.1905 0.2811 0.313 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015E151E00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.5504 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.723 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040718064845600001 100830 39 18336825286449099076 10087517 78 17346606231740134809 10299344 5 18412262852518787822 106641 1 18335428980850613579 10835480 77 18269829973527317008 10883706 142 17489593359751230023 11089746 13 16773793709934364553 11315181 36 18202561805026709567 11524674 6 17203326749420630966 11719270 70 17703789211405729814 12091667 2 17967247603278073879 12166972 35 18261111898396403244 12236239 1 18273494593841802750 125118 31 17275384326795309920 12516196 113 18201997759661624272 13167372 99 18272654536851453320 13533116 47 17703790272252023814 13668630 136 13262672622032796384 13685833 64 18040152916544013382 13914758 101 16487260941387227322 14123256 10 9511458922507483569 14251764 18 18413107281780725974 14251764 46 15936410035698610869 14341114 176 18333169475317161220 14344974 204 17169853273491568731 14933364 13 18334856121732549700 15021287 119 17095805516198946791 15183329 4 18412820274669840816 15348495 7 17895764022348995873 15352257 5 15068339003930614272 15461852 350 15769488807188062397 1577012 14 18343299284280484494 17093844 174 17821442465999137789 195137 175 17989211473208650368 20105231 36 17530972362807457050 20281389 69 18335419075469456157 21033648 29 18058997493767128104 21130935 74 18342736343049574594 21150785 3 9943802275095997089 21267235 1 18408605826170107334 23081809 10 18271241724296262156 23522609 53 18267610033095698900 23536379 177 18413386553470966162 23559900 14 18337945809473027232 2838139 119 17775846813732781617 3004659 81 18261107479280457656 3009799 131 14764629702893167227 328311 84 17967535658044598098 335352 9 18408600379012281972 3545911 37 18333446552268225854 4073 2 17895758525693086522 4938544 92 15068892020315574959 5104073 3 18263077871998289058 5385378 56 18337394833429907138 59755656 215 18113614561018856942 59755656 520 18408317804666900655 7226269 152 18342739603034740841 9953998 17 18041007241859027555 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 476.06 24.46 1.66 0.98 9.89 0.1 -0.18 -4.24 -3.78 -0.01 0.04 -2.07 -0.17 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1018.379 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 266.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 30 29 24 25 27 6 8 14 11 9 23 31 3 18 26 22 21 15 19 13 32 17 16 5 12 28 10 20 7 1 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.08 10 -0.15 11 -0.15 12 0.03 13 -0.15 14 -0.15 15 0.91 16 -0.18 17 0.04 18 0.23 19 0.33 2 -0.9 20 -0.11 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.9 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 5 -0.57 6 0.26 7 0.1 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 15 anion 5 1 5 17 18 19 rings 6 17 18 21 22 23 24 rings 6 7 10 11 12 13 14 rings 24 1 0 1 1 1 0 0 1 1