44202214 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 43 44 16 8 8 8 7 7 6 6 6 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 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 13 14 15 15 16 16 17 18 18 19 20 20 21 21 22 23 23 25 26 27 27 27 28 28 28 8 10 11 16 13 16 17 28 23 26 27 25 26 8 9 12 14 10 19 15 12 13 29 14 30 17 18 31 32 20 21 33 24 22 34 22 35 36 24 25 37 38 39 40 41 42 43 44 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 3 1 1 2 1 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 38 39 40 41 42 43 44 -1.3452 -4.8204 -5.925 1.4916 2.1332 4.1976 -1.7972 -2.4637 -0.3737 -0.0011 -3.9414 -2.5645 -4.5689 -3.8714 1.3177 -6.0769 2.0213 1.8851 0.5767 3.2924 3.1562 3.8599 2.3219 1.3733 3.6029 3.2859 0.9437 2.2903 -2.0911 -4.3775 -6.6059 -6.6812 1.3519 3.9005 3.5982 4.8497 4.1322 3.4053 0.7453 0.1128 1.1012 1.7151 3.2161 2.4724 2.661 -1.941 0.1827 2.5601 -4.0155 -3.9141 0.1381 1.3667 0.3103 1.6179 -0.9168 -1.0393 0.2914 1.4683 2.197 -1.2359 2.6482 2.2993 -0.7571 3.2019 2.8529 3.3042 -2.7169 -1.6518 -2.6789 -4.6961 -4.5855 3.0492 -2.0094 2.4208 -1.3995 -1.6466 1.9512 3.5738 2.9321 3.7349 -1.8276 -5.7513 -4.0724 -4.4482 -5.6515 2.9008 2.4742 4.1258 0.4809 -0.316 -0.0655 -1.841 0.2653 -0.5469 0.1064 0.2504 0.1916 0.3913 -0.1342 -0.092 0.0084 0.2039 0.5292 -0.2708 -0.5873 1.7993 0.0834 -0.4338 1.9529 0.8364 -0.1158 -0.0074 -0.6139 -0.0128 0.8539 -2.9159 -0.2077 0.3159 -1.2167 0.5462 2.6811 -1.2508 2.9418 0.9573 -1.0185 0.1927 1.7982 0.1572 1.0371 -3.836 -3.027 -2.8283 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A278E600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.273 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.891 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18341328917179937977 10074138 170 17191473099450594608 1100329 8 17910398282071805817 11045515 52 17900830340270390444 11552529 35 17184753494536261486 11578080 2 17823969052724146949 11719270 70 18266166426310258283 11963148 33 17976811314225855835 12107183 9 17984431733354826009 12160290 23 17048257346018955166 12236239 1 17679290017041890689 12293681 25 18042422368605039235 12788726 201 17325491003775641410 12839892 36 18195225935748573505 12969540 37 18338229367123546602 13540713 4 18262227838648288261 13540713 5 18202290169904853593 13692114 37 17691393536067604875 138480 1 18340204072964404298 14028597 1 17560813155423976224 14863182 85 18265330784187781088 15927050 60 18127126596398259110 15968369 26 18188769590707189863 1813 80 18115867395439242546 18681886 176 17900818559128683456 19311894 1 16474011057247690990 19319366 153 18197496444682451743 20028762 73 17407960354833300551 20101258 96 18121794828475769873 20505436 4 17390501149861864808 20567600 347 18268147745778194260 20600515 1 17624701154586803156 21049683 271 18335994064701453150 21120745 212 17767982934945880010 21796203 349 17908464326886187683 22956985 138 18336539452365166242 23366157 5 18334296452828128961 23559900 14 18340476760838824147 3421961 26 18413385415310063587 4017518 198 18196096758523620228 4280585 95 18119521038250544674 5104073 3 18272662251451162771 5265222 85 18123753325506548304 5385378 56 18341617066013301745 59755656 215 18340206392093997180 6669772 16 18199750418029280268 70251023 43 18336831884182789811 9981440 41 18120935263764983219 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 552.51 9.89 6.8 1.41 15.6 7.49 -0.65 2.47 -0.71 -11.74 0.12 -1.78 -1.79 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1229.995 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 4 2 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.08 10 -0.01 11 0.08 12 -0.15 13 0.08 14 -0.15 15 0.05 16 0.56 17 0.08 18 -0.15 19 -0.02 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.13 24 -0.02 25 0.08 26 0.04 27 0.26 28 0.28 29 0.15 3 -0.36 30 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 5 0.05 6 -0.57 8 0.04 9 0.02 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 5 6 26 cation 5 1 7 8 9 10 rings 5 2 3 11 13 16 rings 5 5 6 23 25 26 rings 6 15 17 18 20 21 22 rings 6 7 8 11 12 13 14 rings 28 0 0 0 0 0 0 0 1 1