64962673 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 17 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 16 9 10 7 9 14 6 10 24 8 9 21 10 11 22 12 13 23 15 25 26 27 28 29 30 31 32 16 17 33 34 35 18 19 36 20 37 20 38 39 1 2 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 2 1 1 1 2 1 1 1 1 2 1 1 6 5 8 9 21 3 1 7 4 10 11 22 3 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 -1.1853 0.2306 1.8343 -0.2872 2.2563 2.0647 0.2341 2.9189 0.5822 1.4914 0.4788 2.504 4.4023 -1.7098 1.0014 -2.2215 -2.5761 -3.5993 -3.954 -4.4658 2.3562 -0.5041 2.7745 3.1207 1.1905 -0.439 1.4932 3.1702 2.5613 5.0119 4.6884 4.6787 0.361 1.0227 2.0239 -2.2221 -4.0143 -4.6288 -5.5386 2.2277 1.6633 -2.1601 -0.2359 -0.2768 0.3929 -1.5572 1.6526 0.715 -1.3588 -2.4993 2.653 1.3091 0.0099 -3.8456 1.1053 -0.8754 1.3155 -0.6653 0.4301 -0.2987 -2.0032 2.1276 -0.1417 -2.0809 -2.673 3.0366 3.5235 2.2315 2.1894 0.5183 0.9926 -4.2776 -4.5465 -3.7774 -1.7258 2.1645 -1.3517 0.5942 -1.4118 1.4499 -1.9321 0.1693 -0.6897 0.5794 -0.2344 0.6554 0.7455 -1.0644 0.9404 -0.4229 0.5224 0.0906 0.4742 -0.6049 0.732 -0.6591 0.6779 -0.0177 1.3765 -0.9153 1.6345 -1.2031 1.6583 1.5056 -0.2673 -0.4008 -1.4318 0.7562 1.2239 -0.4878 -0.3015 1.3157 0.0912 1.2991 -1.1964 1.1812 -0.0587 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03DF407100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.6585 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18335416816801987661 10871710 139 16532024602290985404 10922049 32 18336826485002515056 11578080 2 16011822089109908398 12553582 1 17621331130136577883 12592029 89 18335696131394045434 12730499 353 18410015421161479563 13583140 156 16951946531021555904 14223421 5 18262232197443591849 14787075 74 18055916739147338011 15219456 202 18411138022085175629 15309172 13 18338796835567381281 15375358 24 18187357736573316261 15852999 172 18271251637450169594 16945 1 18191028910992221033 1813 80 16126146031163825030 18186145 218 18341626913877432368 19049666 15 18118961391443296453 19765921 60 18271799159459122531 19784866 170 18261111876826127185 20645477 70 18129937880547932559 21524375 3 18270675505978405098 22802520 49 18117275844444453781 23114952 82 18340778030771390476 23227448 37 17831300862984121820 23402539 116 18262788700308314525 23419403 2 17694834848147651502 23557571 272 18186524293542380861 23558518 356 18127433188406676296 23559900 14 18042410136116160495 238 59 18053347047097495093 25 1 18130506417795097096 2748010 2 18262819461128105419 3323516 105 18271255957807357367 495365 180 18127670661923168357 5262128 65 17628653967502691919 58051976 378 18410288125271899509 5845 1 12470295183150544890 6138700 20 18340489942515955174 7364860 26 18264482884523566283 81228 2 17332213894566392050 81539 233 18411695495622939766 84936 31 17917434193941527253 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 391.76 6.55 3.37 1.26 3 2.45 -0.32 -3.27 0.68 -2.07 -0.3 -0.34 0.1 1.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 811.101 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 223.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 46 39 3 7 61 45 4 12 41 27 32 9 47 40 48 20 11 13 37 55 25 54 16 14 35 15 18 10 36 2 50 28 59 60 21 43 49 58 8 33 57 22 5 24 51 56 23 26 52 34 6 31 17 19 53 29 30 38 44 42 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.18 10 0.57 14 0.12 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 24 0.37 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 5 -0.73 6 0.36 7 0.36 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 3 8 12 13 hydrophobe 6 14 16 17 18 19 20 rings 6 4 5 6 7 9 10 rings 20 2 0 2 0 0 0 0 1 6