8433 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 8 8 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 2 3 3 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 4 5 4 5 18 19 6 7 8 10 9 11 12 20 13 21 14 22 15 23 16 24 17 25 16 26 17 27 28 29 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 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 1.3407 -1.183 0.0022 1.3015 -1.2652 2.5774 -2.5474 2.6712 -2.6244 3.6141 -3.7007 3.8649 -3.8544 4.808 -4.9306 4.9334 -5.0076 0.1148 -0.147 1.8616 -1.7551 3.5282 -3.6679 3.9642 -3.915 5.6397 -5.8287 5.8632 -5.9652 -2.032 -2.0678 -0.0671 -0.8513 -0.8543 -0.1484 -0.1711 1.2004 1.1934 -0.8745 -0.8802 1.8577 1.8487 -0.2172 -0.2249 1.149 1.1397 0.7084 0.3842 1.7711 1.7867 -1.9369 -1.9438 2.9206 2.9112 -0.7687 -0.7767 1.6607 1.6499 0.8035 -0.2531 0.3917 0.4663 0.0206 0.1483 -0.0385 0.4083 0.2407 -0.3934 -0.3748 0.1109 0.1835 -0.6905 -0.4322 -0.4382 -0.1531 -0.3747 1.379 0.8515 0.5057 -0.5996 -0.5963 0.3108 0.4005 -1.1192 -0.6941 -0.6689 -0.1977 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000020F100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 48.3869 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.377 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 12323961288221539535 10498660 4 18336259063930674901 12107183 9 17618503186182011073 12596602 18 13695875826304173676 12670546 177 17917710223057870911 12730499 353 18334867112095333778 12916748 109 18410298024991889435 13081056 2 18411419513946453829 14123255 52 18408884040101173402 1420 369 9727633912176636564 14251764 18 18186514420066227384 14252887 29 8358266960016349432 14528608 73 18410288121024210277 15183329 4 18342185419294031102 15196674 1 18411418410134635961 15239154 128 18409448072528797525 17834072 32 18194119621331054133 17834072 33 18343299279742813751 17834072 8 18343310249685321844 17959699 21 18411700997703100688 18186145 218 18333725823641902924 193927 3 11455883711139550053 19862831 5 18131635581987627234 200 152 15195571190629594323 20300324 65 18202562895668912205 20645477 56 18410293648356956680 20645477 70 17704082763677177566 212847 35 18260547818987200416 21652331 79 18335137575002627061 221357 26 18202282502459944993 22289505 5 18343301436201868900 22646028 28 10159695798124971465 22854114 59 17676486146499784437 23402539 116 18273491273483897613 23402655 69 18341897420087878836 23557571 272 18269844275256625295 23559900 14 18131067160625854336 245318 6 16954239120541371572 2916195 48 18269829969063434360 3004659 81 18340209592704410862 34797466 226 17561090253644550932 351380 180 18342457049546498012 351380 3 11312060941421980716 3545911 37 18334297561161689323 4028521 119 18409164415655894549 4214541 1 18413671313765329421 474 4 17894633694478570300 495365 180 17489016159090877376 4990 188 18131355193716848182 5104073 3 18335420162085380107 5281201 14 18202008702863670412 5374978 207 10809341148448721254 542803 24 17676489440750327869 59755656 520 17458061590638044930 633830 44 18334573577314406630 76465 3 11815632835085609596 77779 3 18413108359527366903 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 338.11 11.93 1.91 0.75 0.8 0.05 0 4.35 2.4 -0.02 -0.15 -0.2 -0.06 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 727.403 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 184.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 48 6 12 56 9 20 7 61 40 14 60 47 18 63 46 41 15 49 3 39 27 65 5 22 31 62 34 64 50 24 52 33 35 44 17 23 66 26 32 30 21 43 13 10 37 36 53 45 42 57 4 28 59 67 29 25 8 16 2 11 19 51 58 54 38 55 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.12 4 0.42 5 0.42 6 0.09 7 0.09 8 -0.15 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 1 acceptor 1 2 acceptor 1 3 anion 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings 17 0 0 0 0 0 0 0 1 2