5328779 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 8 8 8 7 7 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 2 2 3 4 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 17 18 18 19 20 21 16 35 19 36 12 6 12 25 22 7 23 24 9 10 11 14 15 17 26 18 27 13 28 13 22 16 29 20 30 19 21 31 21 32 20 33 34 1 1 1 1 2 1 1 1 3 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 11 8 28 13 12 22 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 -5.8577 -6.4882 1.2969 2.0095 -0.7433 3.3622 4.2877 -2.6137 4.9602 4.4627 -1.2337 1.0702 -0.2798 -3.5895 -2.9146 -4.8977 5.8199 5.3223 -5.2141 -4.2226 6.0009 -0.5376 3.6956 3.3656 1.7748 4.8252 3.9439 -1.031 -3.3493 -2.1509 6.3478 5.4641 -4.4554 6.6703 -6.7004 -6.5192 -1.359 1.1545 -0.4691 -1.3381 -1.1731 -1.6299 -0.4728 0.2913 -0.3728 0.4873 -0.0111 -0.7717 -0.5413 -0.6864 1.5491 -0.3996 0.7021 1.5623 0.8617 1.836 1.6697 -0.8889 -2.5128 -1.907 -1.5538 -1.1197 0.4138 0.2444 -1.6713 2.3169 0.7862 2.3152 2.8227 2.5068 -0.9886 2.0715 0.3534 -0.6517 1.9282 -0.09 -2.3396 0.33 0.0873 0.5069 -1.1251 1.0772 0.9173 0.7577 0.1271 0.6263 0.0067 0.236 -1.3508 0.8514 -0.2687 -0.3836 -0.3626 -1.2334 -0.2275 1.3909 -1.0533 -1.9026 2.0286 1.9551 1.0197 -0.0873 -2.2962 1.6212 -0.775 -0.5383 0.0381 -0.9743 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00514F8B00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.5626 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.526 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 17703519796549356544 11128504 68 16271926021651828808 11796584 16 9367344825474952044 11991303 11 17704067438806806087 12236239 1 17385443185888230627 12516196 113 14201401590373316725 12596602 18 17603584127679483033 12633257 1 16226050046071426556 12730499 353 18343027696635435554 13533116 47 13334726921936634704 13685833 64 11312055448464465148 14251751 18 9439393631899139380 14347332 77 14045469903436157498 14528608 73 18411982459936989904 15048467 5 17749391455486678453 15183329 4 15770059432305810332 15348495 7 11170208573913827932 15575132 122 18059293167405208437 15961568 22 18113904849237019036 17834072 33 18408603656061915275 17980427 23 17749116582444460095 1813 80 14046020793321872130 19784866 240 9655582932978824480 1979834 28 12757144667751897864 20511986 3 17095793370094717195 20567600 234 16877950459402980428 21150785 3 17774999115615219493 21267235 1 13398622875716166853 21641784 216 17489036976228416088 22079108 93 18186800309573330338 221357 26 17561084692194756808 23227448 37 18270397316820286180 23559900 14 17979066090119126099 23569914 2 17539919097365769396 23569943 247 13973144007022861164 26918003 58 11025797604456859186 2767999 5 17167581596283528900 300161 21 17313097519787897123 3004659 81 16773802472664732510 3472631 163 18272370932077392188 34797466 226 18342749519565373710 351380 3 13758075177707232764 4072396 5 14057000516310391522 4325135 7 18334577966401613911 465052 167 9727636111975281064 5104073 3 17967817085285967929 5374978 207 14057001620549431510 53794403 172 18122063363059967512 6913067 236 15864063282444544130 960060 61 14261351384363322888 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 425.18 16.65 1.69 1.38 0.14 0.38 -0.35 6.65 -1.95 0.1 -0.12 0.92 -0.26 0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 910.058 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 17 6 37 30 59 55 60 36 46 54 32 14 39 22 41 44 35 11 34 57 2 9 43 5 19 25 45 47 18 3 13 27 24 51 48 58 31 38 8 49 1 20 52 50 42 21 40 7 12 26 56 29 23 53 33 16 61 10 15 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.53 10 -0.15 11 -0.18 12 0.62 13 0.08 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 -0.15 21 -0.15 22 0.49 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 36 0.45 4 -0.73 5 -0.56 6 0.44 7 -0.14 8 0.03 9 -0.15 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 7 1 1 donor 1 2 donor 1 3 acceptor 1 4 donor 1 5 acceptor 6 7 9 10 17 18 21 rings 6 8 14 15 16 19 20 rings 22 0 0 0 1 1 0 0 1 20