2954 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 7 7 7 7 7 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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 19 6 8 22 20 31 32 20 33 21 34 35 21 36 7 11 9 12 9 10 23 15 16 13 24 14 25 14 20 26 18 27 19 28 18 19 21 29 30 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 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 35 36 0.6234 6.7946 5.6274 -6.7467 -6.4037 1.9199 1.8578 -0.2536 0.4804 -1.6833 3.1304 3.0616 4.3115 4.2799 -2.5165 -2.2305 -4.4466 -3.8985 -3.6125 5.5921 -5.8874 0.3715 0.0831 3.1234 3.0505 5.1773 -2.1154 -1.6101 -4.5005 -4.0068 7.6776 6.8603 6.6097 -7.7494 -6.436 -7.424 0.6512 0.1342 2.1306 -0.6319 1.5319 0.1941 -1.1809 -0.3847 -1.5321 -0.1912 0.8858 -1.9031 0.1485 -1.2246 -1.2205 1.0252 0.1829 -1.0335 1.2122 0.8284 0.3774 1.6138 -2.5234 1.9552 -2.9737 -1.8257 -2.1756 1.8427 -1.865 2.1706 0.6273 -0.8618 2.4224 -0.4763 -1.5443 1.4753 -0.1115 -0.0364 -0.3719 -0.4814 0.3315 -0.0361 0.1998 0.0682 0.2628 0.0368 -0.1574 0.3211 -0.0335 0.202 -0.3995 0.4442 -0.0212 -0.4287 0.4152 -0.1529 -0.051 -0.2897 0.438 -0.3409 0.5047 0.3033 -0.7297 0.8028 -0.7782 0.7423 -0.1212 0.1311 -0.4231 -0.4965 -0.7908 0.2381 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000B8A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.1879 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.001 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17748830743079544704 10366900 7 15913329083002692227 10411042 1 17831859046014890282 10595046 47 18412543189529514763 10906281 52 18129959909482757147 10968037 39 18413107269307228743 11315181 36 17418378016746242097 12107183 9 17619631280590353683 12236239 1 18413107243221030695 12516196 113 17846776312681703129 12788726 201 17489593307726138289 13167372 99 18337954484879775249 13533116 47 18342735170132930986 14251732 16 18335422395985461339 14251764 18 18335699434139590482 14341114 176 18336271171490591227 14350574 20 11527948954492847202 14528608 73 18413108390082670516 15048467 5 18411136931084367653 15196674 1 18410573942228158483 17834072 33 18413386535906027135 18335252 98 18336270124141485683 18681886 176 18131061675372232234 19427546 62 18261396702125372026 200 152 18272084985923304747 20281389 69 18187362121028212701 20645477 70 18340486651674396182 21065198 48 18341050709675969867 21150785 3 16773793722940605109 21267235 1 18341056246253044811 220451 1 17132113537848126719 22224240 67 17095521824628584490 2297311 6 16056884632829307145 23081809 10 18059569157961330979 23402539 116 18272646882897647302 23402655 69 18341891900511811846 23536379 177 18411699872263205739 23559900 14 18201430423961103129 29717793 49 17989210317935989030 300161 21 18410569587120894231 3004659 81 18341333288987211758 335352 9 18408608063911586670 34797466 226 17203333342421912356 34934 24 18410008844812590923 350125 39 18412543198009153785 3545911 37 18410573989446424931 397830 11 15865215643734821569 4073 2 18041002885665599514 42630746 31 18408886222672553486 4325135 7 18413107264236834116 4340502 62 16443345369142869378 4463277 17 18411419501383188357 474 4 18113622321855585412 5104073 3 18335704914180257315 542803 24 18334856108620716459 59755656 215 18410296891553371454 59755656 520 17676203593534392291 67856867 119 18337391659564951061 8272917 22 18411420575304841342 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 407.27 16.59 1.69 0.67 4.34 0.01 0.01 -5.18 -1.11 -0.93 0.05 0.12 0.02 -0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 905.919 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 215.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 0.03 10 0.05 11 -0.15 12 -0.15 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.85 20 0.41 21 0.41 22 0.27 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.85 30 0.15 31 0.4 32 0.4 33 0.4 34 0.4 35 0.4 36 0.4 4 -0.85 5 -0.85 6 -0.15 8 -0.2 9 -0.15 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 11 1 1 cation 1 1 donor 1 2 donor 1 3 donor 1 4 donor 1 5 donor 3 2 3 20 cation 3 4 5 21 cation 5 1 6 7 8 9 rings 6 10 15 16 17 18 19 rings 6 6 7 11 12 13 14 rings 21 0 0 0 0 0 0 0 1 5