7131003 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 8 8 8 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 2 2 3 4 4 5 5 5 6 7 7 7 9 9 10 10 11 11 12 12 12 13 14 15 16 16 17 17 18 18 19 20 20 20 6 8 21 34 21 8 13 6 10 11 13 8 9 16 17 21 14 22 15 23 14 15 20 24 26 27 18 25 19 28 19 29 30 31 32 33 1 1 1 1 2 2 1 1 2 1 2 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 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 0.2418 -3.2613 -3.8087 -0.8513 2.5371 1.1576 -2.1092 -0.9417 -3.3412 3.5473 2.8606 5.2049 0.4996 4.8814 4.1945 -2.0088 -4.4585 -3.1261 -4.351 6.631 -3.4977 3.3243 2.1009 0.9043 -1.071 5.6596 4.4343 -5.4188 -3.0433 -5.2209 6.7943 7.2949 6.9193 -3.3678 -0.3276 1.7289 2.2897 1.5637 0.2823 0.6544 -0.5284 0.2966 0.0082 1.2264 -1.0218 -0.4379 1.7974 0.8663 -1.382 -1.8998 -0.8166 -2.7246 -2.1831 -0.8231 1.431 2.2497 -1.7844 2.7711 -2.3523 1.6111 -2.4007 -0.4069 -3.7883 -2.8253 -1.878 -0.238 -0.6566 2.6872 -0.1155 1.7532 -0.3804 -0.7013 -0.1195 -0.3168 -0.2233 -0.366 0.1674 -0.3024 0.2548 0.2632 -0.6709 -0.111 0.4462 -0.4813 0.2984 -0.3501 0.0396 0.4676 0.4479 -0.5933 0.4068 -0.905 -0.7956 -0.2548 0.7394 0.6013 -0.5536 0.1411 0.2223 -0.1777 1.5103 1.9343 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006CCF7B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.7487 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18411701001945612838 11046707 91 18408882962095783791 11315181 36 18410574002595220448 11524674 6 17203604874760642094 11545043 162 18060415824632244410 11552529 35 18130502024080528391 12107183 9 17978510832488529370 12236239 1 18333733545602756486 12633257 1 17703243913445556819 13167823 11 18408884061961105682 13288520 33 18335419079753692190 13583140 156 16917060049527601946 13675066 3 17703789223878531262 14341114 176 18342461490463502448 14420673 8 18268435620784456878 15196674 1 18408321103570503294 15326921 28 17760913057905635488 15537594 2 17968381139568495962 15788980 27 17095520695289432388 17093844 174 18261667104317626104 17349148 13 17167859760404722976 17492 89 18046910652083859571 17780758 139 18343298154566864320 17804303 29 18271246118322092637 17844677 252 18341337772801057128 17857418 61 18335133211426474634 1813 80 17458352922432454486 19141452 34 18408886200490724981 19489759 90 17561079176928915809 200 152 18334292089410316474 20281475 54 18335138730422481540 20681677 274 18127409184076772369 21033648 29 15841283574786152232 21065198 48 18411422847094309124 21236236 1 18411698794200073079 21267235 1 18335426793742049302 21673915 165 18409447007566955130 22950370 63 18335140908171094166 23402539 116 18040992930358090118 23522609 53 18044403594407094924 23559900 14 18268982262599017977 25147074 1 18263097650359960885 335352 9 18408882954344567727 34934 24 18042117661796522857 350125 39 18411703218638847657 4214541 1 18411136935131363156 4409770 3 18043238047018989037 5104073 3 18412819201561104624 5486654 36 18114753723494384387 559249 180 18334852792737340723 573450 72 18410853269716024458 5924683 9 18271802466937550239 633830 44 16732707138190508948 77779 3 18410573998495288988 9709674 26 18335708251723727994 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 409.58 12.71 2.42 0.84 13.26 0.27 -0.18 3.7 -2.26 -2.82 0.12 -0.36 -0.23 -1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 910.02 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 221.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 12 9 11 8 14 5 6 10 3 13 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.28 10 -0.15 11 -0.15 12 -0.14 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 0.14 21 0.63 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 34 0.5 4 -0.57 5 0.05 6 0.09 7 0.05 8 0.43 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 3 2 3 21 anion 5 1 4 6 8 13 rings 6 5 10 11 12 14 15 rings 6 7 9 16 17 18 19 rings 21 0 0 0 0 0 0 0 1 1