60157962 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 47 48 49 8 8 7 7 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 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 23 23 23 9 16 16 6 11 13 16 17 42 6 8 9 24 12 25 8 10 11 26 27 28 10 29 30 31 32 33 14 34 35 15 36 37 15 38 39 40 41 18 19 20 43 21 44 22 45 22 46 23 47 48 49 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 5 6 8 9 24 3 1 6 3 5 12 25 1 1 7 8 10 11 26 3 1 9 1 5 10 29 3 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 47 48 49 -0.0284 0.7842 -4.109 2.1853 -1.9979 -3.1623 -3.3088 -2.5967 -1.3496 -2.2144 -4.5159 -2.6428 -5.2655 -3.8001 -4.8211 0.9787 3.4748 4.5892 3.6328 5.8616 4.9053 6.0197 7.3807 -1.2669 -3.693 -3.6449 -1.8116 -3.2745 -1.3366 -1.6188 -2.6431 -5.0343 -5.2211 -2.0562 -1.9751 -5.847 -5.9314 -3.4214 -4.2866 -5.6925 -4.3821 2.1443 4.4799 2.8179 6.7224 5.0171 8.0345 7.3386 7.832 -1.3453 0.773 0.1128 -1.0421 -0.5257 0.4955 -2.2417 -1.8786 -0.8614 -1.9903 -1.2976 1.9216 1.0105 2.9137 2.4527 -0.4142 -0.4648 -1.2622 0.9027 -0.6919 1.4729 0.6756 1.2847 -0.1954 0.4976 -3.2833 -2.6062 -1.814 -0.0165 -2.8982 -1.7086 -1.5773 -1.4463 1.9715 2.2214 0.9565 0.712 3.9075 3.0032 3.1168 2.5315 -2.0436 -2.3292 1.5819 -1.3237 2.5392 0.7483 2.3257 1.2578 -0.2424 -0.5294 -0.2888 -0.0578 0.8905 0.7772 -0.0102 1.289 -0.4697 -1.0634 -0.204 0.5341 -0.3458 0.4393 -0.5958 -0.2988 -0.0212 0.2397 -0.2462 0.2755 -0.2103 0.0504 0.0881 1.6367 1.7412 -0.018 1.5274 2.1463 -1.1663 -1.2155 -2.0312 -1.1292 0.6242 -0.3908 1.3504 0.5836 -1.1644 0.1762 1.4184 -0.5762 -1.5986 0.115 0.4163 -0.4545 0.4779 -0.389 0.7842 0.4263 -0.9087 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395F00A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.5616 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.453 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260836994138757153 10014705 185 18409730642843247627 10291535 26 18412547604851003145 10366900 7 15913329087498100178 10411042 1 17979353394063081823 10595046 47 18337389439562451618 11089746 13 18412819175437800844 11315181 36 17822291344145847238 11370993 144 18260829255045753790 12107183 9 17904478511467509186 12236239 1 18335136501534927754 12596602 18 17822009826150665128 12616971 3 16226054405326017214 13073987 5 18333731329959268970 13167372 99 18408882932880377672 13403585 85 18411980286335495449 13583140 156 17632854248245096038 13785724 45 17834109746327471290 13911987 19 16988842778337752965 14251764 75 17623579649060200785 15196674 1 18410856555830151432 15461852 350 17346587600266378222 17093844 174 18411978087976774400 17844677 252 18337398244176596348 17980427 23 18408609162589869093 19489759 90 18410573998136651419 20281389 69 18409448077087463552 20511986 3 18334563634322516112 21033648 29 17988349442969831832 21065198 48 18335135389217584482 21150785 3 12967123944047719952 21236236 1 18410854365043552165 23081809 10 18040997371787057214 23402539 116 18413383237993545351 23559900 14 18272081729758313856 2838139 119 18337665300980191397 300161 21 18408882941153905106 314173 85 16370723734308980502 32027 91 17629500600758710366 34797466 226 17560529498962450892 4073 2 18040722498075101066 4214541 1 18410293605581402476 441001 317 18411700984649172849 445580 37 18339653308403167540 484985 159 12468929766409363833 5104073 3 18260822697047074002 5283173 99 18411979130963315529 531348 171 18202563951703931550 559249 180 18337387149891351746 5969126 39 18271237352890577519 6327066 14 18264765459766493309 90127 26 18339092535882042450 9981440 41 18336552633957362595 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 451.63 16.3 2.64 0.88 24.69 0.86 0.09 6.6 0 -3.65 0.03 -0.61 -0.16 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 967.166 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 18 41 21 8 48 58 55 51 40 31 27 56 23 39 16 42 13 35 22 28 6 17 60 29 47 36 53 33 50 30 19 57 38 59 3 15 25 43 49 52 11 12 24 46 20 37 26 7 44 54 5 45 4 9 2 34 14 32 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.43 11 0.27 13 0.27 16 0.78 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 0.14 3 -0.81 4 -0.55 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 6 0.27 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 cation 1 4 donor 6 17 18 19 20 21 22 rings 6 3 6 12 13 14 15 rings 8 3 5 6 7 8 9 10 11 rings 23 4 1 3 0 0 0 0 1 2