10400705 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 7 7 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 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 17 18 19 20 20 19 6 7 8 8 9 17 18 20 33 34 9 12 10 11 14 17 15 21 16 22 18 23 15 16 19 24 25 26 27 28 29 30 20 31 32 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 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 -4.831 1.3461 3.2804 4.6897 -6.3894 2.3141 -0.0316 1.9729 3.511 -0.7576 -0.6569 2.2522 -2.7729 1.2322 -2.1347 -2.034 4.7089 3.4948 -4.2087 -4.9856 -0.2716 -0.0922 1.3257 0.6399 1.9289 0.5658 -2.664 -2.5098 5.6829 3.5643 -4.598 -4.8761 -6.7687 -6.5148 0.3293 -0.5828 -1.6711 1.7537 0.6524 0.3882 -0.3695 -1.7957 -0.3163 -0.2129 -0.3186 1.7735 0.0519 -3.0756 -0.0013 -0.1068 0.3989 2.3904 0.2718 0.4404 -0.2528 -0.4413 2.3281 -3.2064 -3.9177 -3.1293 0.1155 -0.0694 -0.0703 3.4737 1.3063 -0.463 -0.1329 1.4781 -1.336 0.0091 0.1359 0.0484 0.7842 0.0078 -0.0579 0.087 0.0876 1.115 -1.2965 -0.0539 -0.1911 0.1117 1.0481 -1.3634 0.1068 -0.0284 -0.2614 1.047 2.0866 -2.217 -0.1161 -0.7993 0.1773 0.9782 1.9882 -2.3399 0.1673 -0.0717 1.5922 1.6546 0.2569 0.2001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009EB3C100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.9397 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.711 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 18413675711838272753 10411042 1 17906172850602568474 10554248 39 17416121665196229149 10912923 1 18131345298539608839 11471102 20 18409445878127258118 11796584 16 15195571208526908772 12107183 9 17550395038327747051 12236239 1 17775564243238255630 12403259 327 16443337736986347920 12403259 415 17749388139903788573 12616971 3 18202278078949215119 12730499 353 18261118464836526043 12788726 201 17059786516158484905 13009979 54 17343507687550531506 13167372 99 18271531875687789649 13631057 29 18055905735647581919 13675066 3 17676490532220484973 13760787 19 18060135453615284791 13760787 5 18202278074928352997 13955234 65 18336262345370208978 14251764 75 17901114332246786188 15342168 16 18262523731170789916 15475509 35 16370991963854198040 1601671 61 16486979462405732377 16752209 62 16343705396219044243 17844677 252 18338804395137070377 1813 80 17699297568904202622 18186145 218 18412539933997071566 200 152 18273210893955819321 20157964 124 18411136901520659117 204376 136 18337111262783033650 20600515 1 15864357964482230469 20645476 183 17774716567049685567 20645477 56 17967530186161135455 20645477 70 18410293566821617554 21033648 29 17894618258809610141 22854114 59 18186800292050413829 22956985 138 14058101041756419385 23402539 116 16660637479837255951 23402655 69 18202001075070337308 23557571 272 16805609118635556847 23559900 14 16660925457067665090 25 1 18410288155747808926 3060560 45 18412544297821338790 335352 9 18410575107229873902 3545911 37 18334580156787384113 42630746 31 18411702075665915446 4340502 62 18408893944833997323 449060 50 18334014995226440263 474 4 18411417349536053384 495365 180 18410004459856288186 5104073 3 18335697294887266066 542803 24 17846499231720111141 602551 16 16153718660141383809 621550 34 18041276582551164015 633830 44 18272089435134877502 77492 1 17775000185278360358 8272917 22 18341899554080229814 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 385.8 11.07 2.07 1.07 10.96 0.83 -0.15 -4.95 1.28 -3.14 0.1 1.22 -0.01 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 851.974 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 8 10 5 11 7 3 6 4 9 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 0.09 14 0.18 15 -0.15 16 -0.15 17 0.16 18 0.16 19 0.42 2 0.33 20 0.33 21 0.15 22 0.15 23 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 33 0.36 34 0.36 4 -0.62 5 -0.99 6 -0.15 7 -0.02 8 0.01 9 0.23 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 8 1 1 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 2 3 8 cation 5 2 3 6 8 9 rings 6 4 6 9 12 17 18 rings 6 7 10 11 13 15 16 rings 20 0 0 0 0 0 0 0 1 3