17253071 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 16 8 8 8 8 7 7 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 2 2 3 3 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 16 17 18 19 19 20 20 21 22 22 22 23 23 23 18 21 7 13 9 22 14 23 15 8 15 24 11 9 10 12 16 25 15 17 14 26 17 18 16 28 27 19 20 29 21 30 31 32 33 34 35 36 37 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 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 30 31 32 33 34 35 36 37 5.9852 2.9474 -2.7882 -6.5219 -0.2198 -1.0285 1.5653 -2.4133 -3.275 -2.9323 1.3538 -4.6556 3.5244 -5.1747 -0.0223 -4.313 2.553 4.9306 5.618 7.0291 7.3665 -2.5443 -6.9843 -0.7203 -2.3406 -5.3285 2.6794 -4.6501 5.1504 7.7597 8.358 -1.8277 -3.4802 -2.1225 -8.0787 -6.6902 -6.6716 -1.1955 -1.2497 -2.4242 0.518 1.9313 -0.2441 -1.1056 -0.0643 -1.1571 1.2241 0.2065 -0.9615 -0.0289 0.3269 0.7299 1.4197 0.933 0.1478 1.3337 1.1367 -0.192 -3.146 1.8613 -1.2079 2.1247 -1.8122 2 2.446 2.3059 1.9292 -0.6214 -2.6153 -3.3062 -4.1198 1.827 2.4744 2.3029 -0.1186 -0.1773 -0.3268 -0.01 0.1408 -0.1374 -0.1854 -0.1064 -0.2016 0.0213 -0.0485 -0.1689 -0.037 -0.0415 -0.0163 0.0537 0.0495 0.0056 0.144 0.1478 0.0124 0.8783 0.122 -0.2485 0.0926 -0.2438 0.1657 0.1528 0.2394 0.245 -0.0158 1.5131 1.423 0.6147 0.13 -0.7366 1.0743 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 010742CF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.6725 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17906171004141242479 10638233 991 13326570817838570682 10835480 77 18342171211141769840 10906281 52 18130243587672364329 10968037 39 18413950590140784261 11045977 3 18201434822318772568 11135926 11 18187915167188307278 11315181 36 17561085830001978129 11524674 6 17132112454883372502 11719270 70 17989203712466698670 12236239 1 18259703410867640108 12516196 113 17917990590075794632 12616971 3 16950286247463531782 12788726 201 17917148278237742537 12838862 33 18336811031963709781 12916748 109 9439404631700215876 13533116 47 17631731552114986718 14251764 18 18342175570680735541 14251764 46 18413106147640529260 14341114 176 18410859858660099540 14933364 13 18411982468833158908 15183329 4 18342177739517939938 15849732 13 17822011999995025357 15927050 60 18407757024184290587 17093844 174 18334856139038922161 17844677 252 18341056293735230880 18608769 82 18336551616271711435 20281389 69 18334011670843080100 20681677 155 18334574655119037515 21033648 29 17916571163856497826 21236236 1 18410855507383871242 21267235 1 18410015476737701763 21315759 40 13758357769802942308 220451 1 17603580842536085346 23035841 295 18335136492886717578 23402539 116 18334010618855173766 23536379 177 18410855452166046296 23559900 14 18270673281069665457 300161 21 18410008831890421510 3004659 81 18335985294805391862 335352 9 18411417319798460141 34797466 226 17561089116190393404 34934 24 18410852153167296435 3545911 37 18412825776438693716 4073 2 18188212108674190354 4214541 1 18410855477313318749 4325135 7 18335422366131745476 4340502 62 16732701641117401002 4463277 17 18413107264664361596 5104073 3 18412542133231324266 559249 180 18410854378324235799 58260988 114 16154004559709986755 59755656 215 18340209601093937486 59755656 520 16660363696888412915 6328613 192 18413109476240586625 67856867 119 18262521536574649828 7226269 152 18201721730687777033 999808 66 17822584897077140171 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 443.74 19.83 2.2 0.65 11.78 1.35 -0.03 -5.28 -0.35 -2.4 -0.34 -0.05 0.11 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 950 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 35 31 25 32 12 11 42 38 10 29 22 36 30 24 6 9 8 33 41 28 26 7 37 5 27 3 20 14 40 17 2 23 44 4 16 19 39 15 21 13 43 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 10 -0.15 11 0.2 12 -0.15 13 0.14 14 0.08 15 0.72 16 -0.15 17 -0.15 18 0.04 19 -0.15 2 -0.02 20 -0.15 21 -0.11 22 0.28 23 0.28 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 4 -0.36 5 -0.57 6 -0.55 7 -0.41 8 0.12 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 18 19 20 21 rings 5 2 7 11 13 17 rings 6 8 9 10 12 14 16 rings 23 0 0 0 0 0 0 0 1 2