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-6.8976 -5.9391 -6.5033 1.6863 1.4577 0.1393 -0.7455 0.8799 0.5512 -0.1316 1.0101 1.9861 -0.035 0.5517 1.5318 0.2693 0.3407 -0.586 0.2882 0.7788 -0.561 -1.0116 -1.9067 -0.1322 1.4511 -0.0739 0.3412 -0.5574 -0.4831 -1.0759 -0.0075 -0.4111 -1.6637 -2.7305 -1.1508 2.397 2.7982 -0.2099 -0.9937 2.4895 1.6967 -0.6143 0.1824 -1.3341 -0.7576 -1.3186 -0.5033 -2.0025 -2.8139 2.4364 1.2981 0.6457 0.286 -0.8878 -1.4022 -0.791 -0.6054 -1.8851 0.0386 2.171 -0.8695 -2.1115 -2.3178 -3.1234 -3.5652 -1.3771 -2.0715 -0.3422 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C6100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 84.2748 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 56.006 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18125740099867254961 10190108 129 17764602301837575371 10258939 38 17896045515164835907 10556698 54 16959253619503083421 11045515 52 17474949827041709992 11115154 58 17054397685592411097 11477941 20 17548712781411867310 11513181 2 18262225608869796181 11578080 2 18187363233714594397 12788726 201 17685485855664293128 13140716 1 18200036286098749683 13383661 66 16338342236249734183 13540713 4 18114189601679353905 14117953 113 18337947880337964292 14251757 5 17762349406590412224 14508225 48 17764306141802442838 14790565 3 18125174963458630906 14866123 147 17406853138034253930 14955137 171 17691993478415461329 15082195 135 18338506453107839911 15210252 30 17833550094021917416 15439362 3 18337668599003819869 15463212 79 17757269654412093096 15575132 122 17970909092667967933 15775530 1 18335147453812030009 15927050 60 18056777622134419291 16628084 112 18051694636062049710 167882 2 18409165472149472460 16988056 13 17904178357224945205 19958102 18 18051980509084784292 20775438 99 17624645269332600791 22182313 1 18334013883209861905 23559900 14 18269262479023223443 24771750 20 18408896139356135238 3298306 158 18271246127054867748 4017518 198 18271513266126771482 4394409 98 18336283284205435830 44802255 64 18118695550385440372 4616759 239 11321427707060857662 46194498 28 18117260477257769341 5265222 85 17834976521924162772 57527358 35 15797019496206069543 57527573 199 15518071995589420613 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 620.12 10.35 7.93 1.73 3.7 9.52 -0.31 -14.24 -6.02 -10.17 -4.43 1.21 -1.37 1.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1331.675 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 345.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 23 17 15 12 31 14 21 27 18 34 13 11 19 24 9 25 4 33 35 8 29 7 32 10 28 22 20 2 3 6 30 5 16 26 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.57 10 0.22 11 -0.16 12 0.3 13 -0.33 14 0.48 15 -0.19 17 0.57 18 0.16 19 -0.2 2 -0.68 20 -0.2 21 -0.15 22 0.28 23 0.57 24 -0.15 25 0.26 26 -0.15 27 0.06 28 -0.15 29 0.08 3 -0.57 32 0.28 4 -0.36 40 0.1 43 0.1 44 0.1 45 0.1 46 0.1 49 0.15 5 -0.51 53 0.15 56 0.15 57 0.4 6 -0.66 7 0.05 8 0.16 9 0.22 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 7 cation 4 5 8 9 10 rings 5 7 11 13 16 21 rings 6 16 21 24 26 28 29 rings 6 6 8 11 12 13 14 rings 32 1 1 0 0 0 0 0 1 1