70696494 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 8 8 8 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 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 12 13 14 14 15 15 16 16 17 18 19 20 21 22 22 22 7 12 11 13 31 17 22 19 32 20 33 8 9 23 11 24 25 15 16 11 12 13 14 18 17 26 20 27 19 28 18 29 21 21 30 34 35 36 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 7 1 8 9 23 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 0.0919 1.4931 3.9306 4.4945 -5.129 -4.5542 -0.7142 -0.3923 -2.1718 1.9741 1.0667 1.4362 3.3559 2.286 -2.6978 -2.9888 3.6662 4.1992 -4.3316 -4.0407 -4.8576 3.8836 -0.4966 -0.9937 -0.5624 1.815 -2.0643 -2.5814 5.2759 -5.9042 3.2512 -4.6024 -3.8511 3.2432 3.3532 4.6889 -0.5902 3.2641 2.3712 -2.3408 -0.6094 -0.5271 0.47 1.8004 0.1029 0.9534 2.1161 -0.3355 1.1379 -1.4424 -0.045 -0.0865 -1.2604 0.0265 -0.4238 -0.3823 -0.5718 -3.6273 0.5413 2.6058 1.7769 -2.418 0.0893 0.0282 0.1618 -0.8348 3.0609 -0.4676 -0.3593 -3.8271 -3.7596 -4.369 -0.1501 -0.0505 0.1535 0.0377 2.2377 -2.5002 0.3871 -0.2906 0.2044 -0.0035 -0.0866 -0.0627 0.0891 -0.0633 -1.079 1.319 0.0275 0.1084 1.1502 -1.2478 -0.1332 -0.0472 1.4631 0.1456 -1.3729 -0.1269 -1.9521 2.3205 0.179 -0.2647 0.2011 3.0431 -3.151 0.8187 -0.9963 -0.026 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436BE2E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.2114 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.702 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17772722035941393215 10912923 1 17632577175625460619 11370993 144 18261404355804099009 11471102 20 18337668719483897932 11796584 16 16588572124693022754 12107183 9 17982747285403413377 12236239 1 17774725355022128045 12363563 72 18336272219436400058 12553582 1 18339928121516401646 12596602 18 16773791524286829442 12616971 3 18131635569208467003 12623949 98 17318486402327556819 13134695 92 18410853274032558652 13140716 1 17980482579139383968 13533116 47 18271806847904250179 13544653 18 18336266756016174324 13760787 5 18342738533155100893 13955234 65 18412545448861726000 14386348 63 17821728368770599953 14739800 52 16342842382812893888 14790565 3 17904490954120238140 14863182 85 18409455804224103286 14866123 147 17616536155447743888 15375462 189 18059859479900830225 15475509 84 17844259431908610128 15806764 133 17385725820400811253 17349148 13 17989205953859059791 17357779 13 18187072945396764813 17818456 19 17416140381814288409 1813 80 18200044949073353838 18222031 100 18271516508083554246 200 152 18272082812469490325 20645477 70 18334287690883848422 20739085 24 18340505382110819208 21033648 29 17895461631467336765 21065201 7 16443059504551144299 21267235 1 18411710863601513206 221490 88 18335702681303658204 22182313 1 18262780905460059476 22224240 67 18129646635074894936 23175994 123 18186805760108251605 23559900 14 17168134607745911362 312423 11 18338812104307857176 314194 84 18412825780839337958 3421961 26 18410297986764555866 345986 75 17988363659343210776 34797466 226 16660936551010051159 46194498 28 17168720741774534903 5104073 3 18337673014335241168 5281201 14 17530967998845935677 573450 72 16989125357601028551 602551 16 15195280997090852029 7064713 232 16773793662890567815 7288768 16 16121856046420415312 77492 1 17703514397701326157 7970288 3 18338796689328457818 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.53 10.98 2.76 1.29 5.95 0.14 -0.14 5.46 0.55 -5.3 -0.07 2.91 0.32 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 921.196 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 223.6 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 7 6 9 2 8 5 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 0.09 11 0.42 12 0.08 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.57 20 0.08 21 -0.15 22 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.45 32 0.45 33 0.45 4 -0.36 5 -0.53 6 -0.53 7 0.42 8 0.06 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 6 1 7 8 10 11 12 rings 6 10 12 13 14 17 18 rings 6 9 15 16 19 20 21 rings 22 1 1 0 0 0 0 0 1 45