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-1.2604 0.2182 1.9144 0.6351 -0.5783 -0.2574 0.1912 0.808 0.6626 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042A74CD00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 88.9503 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.727 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18200863071734781986 10411042 1 17910107247131221559 10595046 47 18191589859533256060 11315181 36 18335136522566418747 11552529 35 17388271301346071795 11578080 2 12894535199293026587 11646440 116 17561372781325813689 12107183 9 18047466721240768578 12166972 35 17969777674233994031 12236239 1 18333732437902094762 12403259 415 17703790361802258907 12403260 363 18270114746816838727 12422481 6 18189049802794243046 12596602 18 17603872242944678057 12616971 3 17967533488885465148 12633257 1 18411699880958882189 12838862 33 18269824351605173441 13073987 5 18264489662255778616 13167823 11 18334575784516126922 13177829 73 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18129389206675822390 21365058 113 14851893526149314462 21421861 104 17969776389796569010 21792961 116 16558758889382902192 23402539 116 18201715167687403301 23522609 53 17896343383969022300 23559900 14 17987815016121226054 23569917 315 18411140238495198279 23569943 247 16951387855067237954 25147074 1 18261395601938154150 3004659 81 18410018745518920820 335352 9 18412825789302399549 345986 75 17823960282970536640 350125 39 18411419535980212625 3680242 22 18339368448369501603 4073 2 17896606266242629202 4214541 1 18411701002029521473 5104073 3 18335985379897629952 513202 73 16951396625210762750 5265222 85 18129386072045755598 5385378 56 18129391397473282795 559249 180 18410290306899092523 573450 72 18410571812024788339 59755656 215 18129951066045063134 6328613 192 18337112358326910748 67856867 119 18337107994387047260 7226269 152 17918273129935213865 9965369 4 18409727335475947138 9981440 41 18411426098880924987 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 498.66 14.92 2.36 1.1 6.02 0.28 0.14 -1.72 -3.86 -2.41 0.2 1.16 -0.17 -1.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1086.426 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 270 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 36 5 14 32 28 37 24 35 43 34 11 30 26 29 25 3 8 19 13 38 31 33 41 27 20 42 15 18 16 22 9 4 2 12 10 21 40 17 7 23 6 39 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.57 11 0.45 14 0.06 15 0.14 16 0.1 17 -0.14 19 0.31 2 -0.87 20 -0.15 22 -0.15 23 -0.15 24 0.16 25 -0.15 3 -0.62 43 0.4 49 0.15 5 0.06 50 0.15 51 0.15 52 0.15 53 0.15 6 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 cation 1 2 donor 1 3 acceptor 3 4 12 13 hydrophobe 6 16 17 19 20 21 22 rings 6 2 6 9 15 16 17 rings 6 3 19 21 23 24 25 rings 6 5 7 8 10 11 14 rings 25 3 1 2 0 0 0 0 1 3