71117778 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 33 34 35 36 37 38 39 40 41 42 8 7 7 6 6 6 6 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 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 9 9 9 10 10 11 11 12 12 12 13 14 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 8 4 6 8 5 7 10 5 23 24 25 26 9 27 28 8 11 12 29 30 13 31 13 32 14 33 34 15 35 36 37 16 17 18 19 20 38 21 39 22 40 22 41 42 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 3 1 2 1 1 1 2 1 2 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 30 31 32 33 34 35 36 37 38 39 40 41 42 -2.8944 -3.7672 -1.1556 -3.525 -2.2279 -5.1531 -1.3935 -2.7189 -5.7692 0.1739 -0.1618 -7.2356 0.8225 -7.8397 2.2269 3.4126 4.8242 5.5196 5.5056 6.8964 6.8823 7.5777 -3.4854 -4.3642 -1.9544 -2.3121 -5.201 -5.7185 -5.1904 -5.6968 0.5477 0.005 -7.8132 -7.3155 -7.3011 -8.8863 -7.8052 5.0027 4.9776 7.438 7.4129 8.6496 -1.7101 0.3679 1.3402 1.6685 2.3129 -0.0458 0.0022 -0.5456 -0.5166 1.5805 -0.625 -0.9269 0.3684 -1.3338 0.1791 0.0194 -0.1706 0.4531 -0.9795 0.2678 -1.1648 -0.5411 1.4882 2.3413 3.1608 2.6527 -0.8597 0.7946 -1.361 0.2837 2.5811 -1.6862 -0.0934 -1.7624 -2.1837 -1.6259 -0.5059 1.0867 -1.4724 0.7533 -1.7947 -0.6855 1.066 0.489 0.2936 -0.1504 0.3217 0.643 0.4943 0.7114 -0.6703 0.1174 0.4603 -0.5181 0.2161 -1.8531 0.0859 -0.0237 -0.154 -1.1899 0.7554 -1.3165 0.6289 -0.4071 -1.2315 0.056 -0.3139 1.3601 1.3758 1.0616 -1.0653 -1.4173 -0.0565 0.5905 -0.1019 0.1869 -2.2843 -1.7219 -2.5684 -1.9066 1.5683 -2.1231 1.3369 -0.5055 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043D2BD200000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 25.1109 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.547 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18186807946647648688 11315181 36 17676778629430435881 11524674 6 16486974003101600487 12107183 9 17248638461879115784 12236239 1 17676775297168719472 125118 31 12612761224566502974 12516196 113 17489871527233871040 13288520 33 18412827984590012633 13533116 47 18113616743199691618 13668630 136 17132120130248061438 13673619 4 17775001306349461513 13685833 64 16773798099670502714 13862211 1 18413106164973119545 13885169 127 16988849350455322257 13914758 101 16298381336119654932 14251752 14 17167576085724365578 14251764 18 18409452479128053834 14251764 46 17894349978040406594 14729087 3 13045938010873057663 15048467 5 12107781909137981717 15183329 4 17167857547789800616 155225 1 12613021779438107247 15690457 1 17918269865776120198 15706992 2 13334734575947917759 15716309 27 14692569927064431407 18006028 8 18342176673944252105 19489759 90 18409170978582207352 2026 5 17844259419836370878 21150785 3 17967531280945246862 21236236 1 18336550421579673889 21267235 1 18411140273301984779 21424621 283 12396567504402287045 21792961 116 17530684312694362123 22224240 67 16774077375629512262 23081809 10 18260553277732651104 23402539 116 18409448055201319844 23522609 53 18127161677633435640 23559900 14 18189618409067138552 23569943 247 16412696366866382902 23576562 1 17023746878979987607 246663 6 17489591173022045959 3009799 131 15357697491622986437 335352 9 18335139800533865797 34797466 226 17918001585962290052 3633792 109 17095798832834058219 4073 2 17023200361665996458 4325135 7 18408044000717629894 54039377 194 18340486790295063255 5969126 39 18341326730714757717 59755656 215 18408886221981885762 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 436.92 22.82 1.59 1.13 6.05 0.61 -0.34 -10.66 -8.59 -1.78 0.06 -0.39 -0.31 -1.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 929.749 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 243.5 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 2 1 9 5 8 6 4 3 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.57 10 -0.3 11 -0.15 13 0.02 15 -0.02 16 -0.07 17 0.07 18 -0.15 19 -0.15 2 -0.66 20 -0.15 21 -0.15 22 -0.15 3 0.05 31 0.15 32 0.15 38 0.15 39 0.15 4 0.3 40 0.15 41 0.15 42 0.15 5 0.26 6 0.3 7 -0.24 8 0.71 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 14 hydrophobe 1 3 cation 5 3 7 10 11 13 rings 6 17 18 19 20 21 22 rings 6 2 3 4 5 7 8 rings 22 0 0 0 0 0 0 0 1 1