68954326 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 37 38 39 40 41 42 43 44 45 46 9 8 8 7 7 7 6 6 6 6 6 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 1 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 10 10 11 12 12 13 14 15 16 16 17 17 17 18 18 19 20 20 22 22 22 23 23 24 24 25 25 26 26 27 27 27 28 21 11 17 13 27 5 9 15 19 21 8 9 10 12 15 14 11 29 13 16 19 14 30 31 18 32 20 33 34 21 22 35 23 24 36 37 38 25 39 26 40 28 41 28 42 43 44 45 46 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 35 36 37 38 39 40 41 42 43 44 45 46 -4.2222 2.0457 2.6016 -2.0242 -3.323 -3.7891 -1.3108 -2.6359 -1.0352 -0.2676 1.0466 -3.0474 1.3236 0.2862 -3.6068 -3.1042 2.2318 -3.503 -3.3968 3.6737 -3.8321 -3.5738 4.5826 4.105 5.9231 5.4453 3.0526 6.3543 -0.4619 0.5183 -4.6575 -2.8387 1.9433 1.5916 -3.3734 -3.1333 -4.6165 -3.0242 4.2589 3.4068 6.631 5.7814 4.0886 3.0179 2.4449 7.398 4.126 -0.1924 -2.8802 -3.7334 -3.3106 2.0194 -1.5098 -1.0828 -2.8699 -0.6171 -1.0702 0.2926 -2.4142 -3.3008 -2.0139 1.1913 0.8995 2.5034 0.7523 1.3141 2.8642 3.4839 0.7302 2.2837 1.1158 2.6694 -3.336 2.0854 0.4365 -4.351 -1.757 0.8702 0.6261 1.7349 0.1016 3.085 3.7432 4.3959 -0.0282 2.7444 0.6607 3.4239 -3.6701 -2.5246 -4.1795 2.3855 -0.7927 -0.6305 -0.1949 0.548 0.6314 -1.6039 0.0385 0.1243 0.2609 -0.261 -0.3402 -0.083 -0.1212 0.1765 0.4221 0.9766 0.2688 0.7475 -1.3426 0.2444 -0.5492 1.8643 1.1267 -0.6608 1.1039 -0.6838 -1.4689 0.1986 -0.4462 0.3463 0.5058 1.9815 1.293 -0.0401 -2.2122 2.7843 2.0737 1.6085 1.8346 -1.3546 1.7903 -1.3889 -1.366 -2.2028 -1.8116 0.1805 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041C28D600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.9363 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.559 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18337107994846061112 10411042 1 17544758288393930835 10670039 82 18264785426974195316 10675989 125 17761768464745240129 10937287 8 18267305339910303801 1100329 8 18052546473725478034 11135609 187 18337662020073966213 12107183 9 18116697548894624970 12390115 104 18410301332486225924 12422481 6 17458622286060527804 12788726 201 17903090158930409550 12930653 34 18411141367627621446 13140716 1 18264211313957815499 13540713 4 18337684035290257447 13590594 115 17547578072157152520 13965767 371 17751073622198475597 14251764 38 18410853244141535790 14251764 75 18198633129295301513 14466204 15 18341045311572466128 14713325 29 18337677541140866091 14848178 96 18340483344607288528 15439362 3 18195807371473741076 17844677 252 18191309488864559920 19246450 95 17609742368396566680 19309040 13 17774448178791398333 21033648 29 17532938186703458077 21033650 10 18117582806158129660 21279426 13 18271816688180610590 22122407 14 17406570112938574337 22956985 138 16169478256687384131 23559900 14 18199470957403488814 24771293 8 18270133430584622243 283562 15 18337107986071471419 3117164 225 18261661577032456650 3380486 145 18193007130618272979 4144715 1 18334862723509643722 469060 322 18193297388396006497 474 4 18051967031413663881 5372103 7 17242984940434860221 550186 7 18199199553776038358 6677587 24 15801231558096314695 7288768 16 18262246538476790817 7808743 9 18409165540863635768 9849439 229 18337114441186005013 9981440 41 18409163316234022659 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 542.27 12.3 5.67 1.22 15.92 1.09 0.04 -12.56 -0.78 -4.03 0.01 -0.44 -0.66 0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1200.063 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 46 37 28 55 4 3 13 49 17 29 44 62 56 47 12 24 52 40 32 31 53 61 64 9 27 16 54 57 19 35 38 48 21 15 43 26 63 22 50 45 41 33 39 20 60 11 18 2 42 34 30 59 51 58 25 6 5 36 8 10 23 7 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.19 10 -0.15 11 0.08 13 0.08 14 -0.15 15 0.16 16 -0.15 17 0.42 18 -0.14 19 0.16 2 -0.36 20 -0.14 21 0.5 22 0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 35 0.15 39 0.15 4 -0.31 40 0.15 41 0.15 42 0.15 46 0.15 5 -0.31 6 -0.62 9 0.31 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 2 acceptor 1 3 acceptor 1 6 acceptor 6 20 23 24 25 26 28 rings 6 4 5 7 8 9 15 rings 6 6 12 16 18 19 21 rings 6 7 9 10 11 13 14 rings 28 0 0 0 0 0 0 0 1 1