62932781 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 16 9 9 9 8 8 7 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 2 3 4 5 5 6 7 7 8 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 15 15 17 17 18 18 19 11 14 20 20 20 16 32 16 11 13 9 10 12 21 11 22 23 16 24 25 26 27 28 14 15 18 17 29 19 20 19 30 31 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 8 9 10 12 21 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 0.8232 -5.6781 -5.1657 -4.8111 6.787 4.7965 0.1784 3.3399 2.6122 4.8677 1.1859 2.9284 -0.9885 -0.8359 -2.277 5.4408 -3.365 -1.9243 -3.1886 -4.7257 3.0607 2.6084 3.1666 5.1417 5.3581 3.1832 3.4371 1.8523 -2.4157 -1.7938 -4.0308 7.1634 1.6605 0.4859 -1.109 -1.3665 0.4516 1.3897 -0.8293 -1.0172 -0.3932 -0.939 0.0094 -2.4819 -0.1326 1.25 -0.6907 0.4198 0.1406 2.091 1.5131 -0.4523 -0.4721 -1.1015 0.484 -1.1866 -1.6554 -3.0865 -2.9151 -2.5731 -1.7633 3.1634 2.1649 1.3329 -0.4353 0.5047 -0.8814 1.2427 0.2033 0.7609 -0.6299 0.2288 -0.984 0.0432 -0.6961 0.4245 -0.3513 -0.2091 -0.2047 0.3867 0.077 0.0739 0.2141 0.2321 1.1401 -1.8229 -1.3413 -0.9886 0.7137 -0.4526 1.2925 0.5998 -0.3115 0.1822 0.4333 0.413 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03C0472D00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 28.076 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.651 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18339632439510504408 10366900 7 18114471089361663872 106641 1 18059856211610039907 10670039 82 9943538387879027467 11796584 16 17240482516119899587 12107183 9 17547009628798096418 12236239 1 17967251979649210356 12596602 18 17989491813770604707 12670543 26 7997977864054433984 12892183 10 18337954489390708654 13533116 47 18114456765635611242 13668630 136 14996284700043168128 14251732 16 18343018934316115026 14251764 18 18272376378259193777 14341114 176 18343022177691585184 14787075 74 18343016713955147170 15183329 4 9079119964298228834 15196674 1 18338516322715871358 15880784 105 18272938176407356666 15927050 60 17620196877056616316 17834072 33 18413385436768796294 17834072 8 8790885190258320104 17844677 252 17987808401786940108 1813 80 17095530556529147670 18335252 114 9655304696439740523 19489759 90 16805318877440729925 200 152 14779266410224543997 20602899 9 14923954444323208433 20645477 70 12251904772499893256 21065198 48 18336826373544459338 21065199 12 18338516322858244174 21267235 1 18411144615250248358 21285901 2 9583254859344305794 21503847 285 13110952128991627394 22079108 93 18412256264608557546 23402539 116 18412822482757804375 23559900 14 18260265295505992505 26918003 58 18040156231884355955 3009799 131 18260818294626539053 32948 21 8862937282348280646 347723 3 13334734618032452965 3545911 37 18202563973974612004 3759504 43 12175616278850689781 4325135 7 18131628997702626692 474229 33 18341894099492960486 4990 188 12035450523313459441 5104073 3 18266182733789378810 542803 24 15913329082791286262 59682541 35 18340763858022658216 67856867 119 18188495790647172588 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 376.9 13.63 1.94 0.85 5.37 0.02 0.03 1.62 -3.08 0.21 -0.23 -0.1 0.09 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 786.548 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 216.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 6 5 31 36 35 23 37 11 15 30 20 25 24 33 22 13 26 32 16 34 38 18 12 27 7 19 3 4 1 28 9 21 14 10 8 17 29 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.08 10 0.06 11 0.2 13 0.23 14 0.04 15 -0.15 16 0.66 17 -0.14 18 -0.15 19 -0.15 2 -0.34 20 1.16 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.5 4 -0.34 5 -0.65 6 -0.57 7 -0.57 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 12 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 5 6 16 anion 5 1 7 11 13 14 rings 6 13 14 15 17 18 19 rings 20 1 0 1 0 0 0 0 1 2