53377407 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 50 51 52 53 54 55 16 8 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 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 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 18 18 19 20 22 23 23 24 24 25 25 26 27 28 29 29 29 30 30 30 20 21 22 26 29 27 30 8 10 12 19 21 21 22 46 9 31 32 11 33 34 11 14 13 15 35 36 16 37 17 38 18 39 40 17 19 41 42 43 44 20 45 23 24 25 27 47 26 48 28 28 49 50 51 52 53 54 55 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 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 47 48 49 50 51 52 53 54 55 -0.5739 -2.108 -7.0765 -6.9044 6.5017 0.1858 -2.1888 7.1185 6.2146 5.1709 4.9351 6.9873 3.6842 4.1283 7.3183 2.6358 2.8561 8.4202 1.3212 1.1105 -0.8716 -2.7404 -4.2237 -4.876 -4.9631 -6.3549 -6.2678 -7.0073 -6.3453 -6.0869 7.1613 8.1409 6.112 6.5989 7.8945 6.2585 3.5557 4.2748 7.6418 6.4291 2.0454 9.3278 8.6717 8.1097 1.8209 -2.8231 -4.2596 -4.4305 -8.092 -7.078 -5.788 -5.7067 -6.7577 -5.4302 -5.5339 3.0376 -1.3575 1.6769 -2.7584 -0.753 0.579 0.9859 0.0439 1.2759 -0.3672 0.8051 -2.0583 1.3956 -0.9722 -2.11 0.7821 -0.3937 -1.136 1.3595 2.7154 1.3571 -0.3116 -0.3912 -1.5512 0.6935 0.6184 -1.6262 -0.5414 2.8312 -3.8294 -0.5442 0.339 1.5222 2.1409 -2.2937 -2.8371 2.3007 -1.8802 -3.1267 -1.9021 -0.8753 -1.3118 -1.2616 -0.097 3.5263 1.7709 -2.3654 1.5644 -0.6 3.5775 3.2747 2.617 -4.6484 -4.2112 -3.5483 -0.3897 0.0918 1.0332 -0.7233 -0.1692 -0.1435 -0.1526 -1.2275 -1.4361 -0.0941 -0.8237 0.2004 -0.8838 0.5908 1.6883 -0.1995 0.5326 2.0821 -0.2408 -0.3795 -0.2102 -0.0088 0.0486 -0.3693 0.5199 0.5732 -0.3161 0.1552 1.4443 -1.1927 -2.1537 -0.9682 -2.4966 -0.8857 -0.3703 -0.0547 -1.4688 1.1661 1.9406 2.2933 1.0755 1.4958 3.1401 1.935 -0.4617 -0.2656 -0.7348 0.8802 0.1968 1.7689 0.612 2.3081 -1.4725 -0.4036 -2.0954 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E797F00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.4287 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13686294686553820550 10299344 5 18335144188951199245 11103572 95 18058449803173704102 11135926 11 18262792969843806751 11524674 6 16845293852115224015 11963148 33 18412540999134196030 11973863 73 17604707734016170272 12107183 9 18340212899876993977 12144603 126 18335997414697245052 12166972 35 18200879603512576217 12236239 1 18411987974385269869 12516196 113 18411983589186841332 12592606 108 18410293640605902743 13248334 5 18048036556397258140 13782708 43 17631732793813897719 14068700 675 18342461451835742297 14251764 18 18409735066738872269 14347332 77 18115021906064284804 15021287 119 17604160272353426877 15064986 266 17023195872718842124 15119646 104 18260832570770795898 15183329 4 18260827111983296773 15198563 99 16009017368344497391 15276724 80 18041002864212206788 15301273 46 17203334381999125140 1577012 14 18408046221131202284 20028762 73 18335699400402968018 21033648 29 15554456149870769913 21130935 74 18343020012511428274 21267235 1 18261679173644966356 21585481 151 18272938181056057238 21792934 111 18410002209378639512 23081809 10 18334864951895380933 23522609 53 18119278179330853421 23559900 14 18116152353877484385 23569943 247 18114739339427650315 3004659 81 18040434412658203844 397830 11 16199857492284384011 3986486 107 8430029941569460610 406291 66 18041834014242256826 4073 2 17970917884244028608 439807 62 18040716948565566124 44389302 135 18267015069711743618 5104073 3 17916875750316316673 5219985 9 18333169457916194148 559249 180 18342460353130417327 5718773 13 18409442613630801598 6201320 221 15214679531344348810 6691757 9 17918002647156653785 96874 4 18408881849810381206 9831232 110 17916319264135760470 99344 41 18342176639906799815 999808 66 17677347112166768459 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 588.68 26.88 3.31 1.26 4.77 0.64 -0.33 15.08 -5.06 -4.55 0.37 1.65 0.2 -5.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1262.037 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 330.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 3 30 37 34 24 31 8 20 38 28 4 41 16 7 27 45 15 22 19 29 42 14 21 26 23 11 33 25 6 18 43 39 17 12 36 5 32 10 35 13 2 40 44 9 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.08 10 0.1 11 -0.14 12 0.37 13 -0.15 14 -0.15 16 0.05 17 -0.15 19 0.17 2 -0.57 20 -0.11 21 0.44 22 0.54 23 0.09 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.28 3 -0.36 30 0.28 37 0.15 38 0.15 4 -0.36 41 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.84 6 -0.57 7 -0.49 8 0.37 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 1 6 19 20 21 rings 5 5 8 9 10 11 rings 6 10 11 13 14 16 17 rings 6 23 24 25 26 27 28 rings 30 0 0 0 0 0 0 0 1 3