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ncbi.nlm.nih.gov 2012.02.08 0364A6E200000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 95.0006 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.916 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334012822073462312 10100884 174 18122902295207320179 106641 1 18412543227677772995 11456790 92 17988636368629202730 11578080 2 16915359212371495402 11646440 116 18202847655663043832 11724838 91 18409444799631823342 12166972 35 18186528726492274381 12236239 1 17846781793555656325 12516196 113 18342177756719109241 13073987 5 18271526377543867041 13140716 1 18265611164475247964 13533116 47 18339366266552644590 13692114 37 17894914057180805594 13782708 43 17823135631774370599 13811026 1 18260265244752050149 14251764 18 18341612637580187789 14461889 52 18334579061660836739 14849402 71 17988362676086532409 14856354 85 15841544198720235405 15064981 113 13407339829966852867 15183329 4 18342174479875204271 15728490 51 18271804670614540775 18608769 82 18413103992062520203 20028762 73 18272368655808561751 21130935 74 18202005378707247735 21267235 1 18340210696104707142 22149856 69 18199483099159295385 22224240 67 18335698360255309266 23522609 53 18124346915730356869 23569917 315 18335708208684904194 23576562 1 10087053230554055681 24771293 8 18343586248141587997 249057 3 8646767798589999729 25019877 29 18131914862568587423 29717793 49 11602823488562469002 3178227 256 18341621442848655305 335352 9 18411419519127437014 3383291 50 18187086170007335835 34797466 226 17203614795902648748 34934 24 18272082812553847646 350125 39 18342175570654621565 3663271 9 18130511847287595027 4073 2 18188494691172461491 4093350 32 16845297116152984462 4340502 62 18409450271683792102 5104073 3 18192432974440581113 59682541 35 18410854395034490168 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 599.78 21.67 2.23 1.26 26.87 0.3 -0.18 1.35 8.27 -0.51 0.01 0 -0.08 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1251.356 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 339.5 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 3 31 19 6 7 15 17 5 12 29 11 21 26 22 9 13 16 20 8 33 18 25 27 2 28 4 32 23 14 24 1 30 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 14 1 -0.68 11 0.14 14 0.28 17 -0.28 18 0.14 2 -0.57 23 0.06 24 -0.14 25 0.49 27 0.28 3 -0.68 62 0.15 63 0.4 68 0.4 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 3 donor 3 28 29 30 hydrophobe 5 4 5 8 10 13 rings 6 11 17 19 23 24 25 rings 6 4 5 6 7 9 12 rings 6 6 7 11 14 17 18 rings 30 9 9 0 0 0 0 0 1 5