171548 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 8 8 8 7 7 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 9 10 13 16 32 16 7 13 24 8 13 25 8 9 17 10 18 11 19 20 21 12 22 23 14 26 27 15 28 29 16 30 31 1 1 2 1 1 2 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 7 5 8 9 17 1 1 8 6 10 7 18 2 1 9 1 11 7 19 2 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 -2.4613 -3.0282 5.9601 5.2345 -1.6389 -3.8653 -1.7963 -3.3272 -1.1759 -3.7881 0.1515 1.2536 -2.8641 2.6265 3.7018 5.0173 -1.349 -3.6671 -1.0542 -3.8795 -4.7428 0.4936 0.0371 -0.7448 -4.8538 0.9495 1.3643 2.9441 2.5308 3.8662 3.3792 6.8176 1.9562 -2.7745 -0.7286 -0.1562 -1.0776 -0.876 0.1561 0.3325 1.3861 1.5775 1.155 0.6369 -1.7026 0.4376 -0.0234 -0.2989 -0.0162 0.3619 2.1751 2.4249 1.4441 2.1002 0.4536 -1.4961 -1.1054 -0.316 1.343 1.3772 -0.2954 0.749 -0.9469 -0.9066 1.0264 0.7862 -0.8625 1.2118 -0.0379 -0.3016 -0.7847 -0.8946 -0.1164 -0.1402 0.5864 -0.341 0.2196 0.3075 -0.6757 0.0167 -1.7704 -1.9353 -0.8686 -0.8272 0.377 1.0286 1.423 0.1981 -0.2752 -0.7878 -1.1743 0.777 1.1187 -1.4347 -1.1688 -0.4205 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00029E1C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 29.9889 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 46.292 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18410013238722546214 10680689 15 17968098594854881956 10803635 8 17895462653173239421 10912923 1 18040999536292364232 11046707 91 18334010609838036116 11315181 36 17703789198225155352 12757275 245 18408605872291225267 12760667 363 18337957912939151035 13167823 11 18113616785843181570 13675066 3 17918270961551605364 14251764 30 17098073899082270699 15375358 24 17775001259009635188 15880784 105 16415186897761679878 17834072 33 18114467842424553340 17844677 252 17203892955555081592 17870717 6 18410864235047171254 19489759 90 18130220471868311420 200 152 16272199773976901077 20279233 1 17060340704125622060 20432913 95 16773799195108651134 20645477 70 16271084796804817668 20681677 155 18410291363529638873 21079973 296 18342735230641845832 23402539 116 18201148889197975525 23403322 49 18411699906612517982 23466295 7 17605573238746147843 23557571 272 18129949953859991132 23559900 14 18340760524943978408 4214541 1 18411419497035739988 4921388 177 18040723583915615795 5104073 3 18342174492660146080 559249 180 18335978662653206818 573450 72 18261946376055001440 58051976 100 18407759227137463988 67856867 119 18188209935547793828 7062679 117 18409453596410426892 90127 26 17275105007918457528 9709674 26 18201443536643950894 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 305.55 11.21 2.02 0.99 19.65 0.81 -0.07 2.62 0.4 -3.15 -0.66 0.11 -0.04 0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 608.128 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 182.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 33 6 31 9 19 8 27 4 23 5 30 34 25 29 15 24 3 37 14 26 35 13 2 18 20 7 11 12 22 36 17 28 32 16 10 21 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 16 1 -0.46 10 0.23 13 0.69 15 0.06 16 0.66 2 -0.57 24 0.37 25 0.37 3 -0.65 32 0.5 4 -0.57 5 -0.73 6 -0.73 7 0.3 8 0.3 9 0.23 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 3 3 4 16 anion 4 11 12 14 15 hydrophobe 5 1 7 8 9 10 rings 5 5 6 7 8 13 rings 16 3 3 0 0 0 0 0 1 3