53301245 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 45 46 47 48 49 17 8 8 8 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 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 13 13 13 14 14 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 24 24 25 26 26 26 27 27 27 23 12 26 12 15 7 13 15 7 8 10 12 9 28 11 29 30 11 16 14 18 17 20 21 31 15 19 22 32 23 33 24 34 25 35 36 37 38 39 40 41 23 42 25 43 44 27 45 46 47 48 49 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 6 7 10 8 12 2 1 7 5 6 9 28 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 45 46 47 48 49 5.1335 -2.522 -2.3781 -0.1611 0.2046 -0.6815 0.3548 0.0155 1.6633 -1.0013 1.4615 -1.9497 0.5403 -0.7112 -0.1844 2.9359 2.5153 -1.6312 -0.9919 1.7348 -0.6669 4.0046 3.7961 -1.9104 -1.5807 -3.7424 -4.2475 0.2739 -0.1188 -0.2836 0.8211 3.1458 2.3394 -1.918 -0.7693 2.2928 2.4261 1.4139 -0.4429 -1.5281 -0.9758 5.0068 -2.3875 -1.7972 -4.4869 -3.559 -4.4175 -3.5051 -5.1818 2.8337 1.8685 -0.2963 -3.3995 -1.7553 0.5844 -0.3399 1.9821 0.2739 0.1009 1.6078 0.6378 -2.7044 -1.2118 -2.2174 -0.2747 2.4167 0.9545 -1.6295 -3.5578 -3.5699 0.5282 1.8649 0.535 -0.7541 2.0581 3.4639 -0.2033 2.4975 2.6575 -2.143 -1.2731 3.4514 1.9651 -2.6409 -3.8711 -3.0739 -4.4798 -4.213 -2.9483 -4.2233 0.1055 1.2155 -1.0846 1.3317 1.9118 3.6309 4.2015 3.6437 0.6731 -1.0227 -1.8161 0.8532 -0.7389 -0.3412 -1.0483 -0.3647 -0.6116 1.0665 -0.2389 -1.1519 -1.795 1.4703 0.5146 -0.5937 0.1533 1.9924 2.782 -1.3872 -2.132 -0.186 0.1837 3.2937 3.6914 -1.7456 -1.5003 -2.136 -1.3244 0.4407 -2.6938 -0.9371 0.4304 1.7135 3.1125 -2.2766 -0.7002 -0.8876 -2.9904 -2.3999 -1.3111 -0.1786 3.9928 4.7029 -1.4013 -2.8159 -0.4315 -1.8228 -2.0393 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D4FFD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.2574 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.826 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11007060 377 17470150919440752280 11421498 54 17203610372465869055 11443803 9 18048278332779585933 11578080 2 17174383071986082565 11582403 64 18042943433378084125 11640471 11 16341759200286883712 12156800 1 17551180398245443818 12716301 132 16807889496976772867 12788726 201 17830708191497581902 13009979 54 16483592811793998695 133893 2 17843981255629610838 14817 1 11833568459019439299 15664445 248 17403441984712496751 16945 1 17682088029283501526 17980427 23 17398429745314754291 17980427 26 17342136686333271592 1813 80 13038610925162107741 20567600 347 17749659702402064781 20600515 1 17190387920039007726 20691752 17 16740879580418001268 22956985 138 14709166888099724449 23352939 185 12102992539408596216 23419403 2 17902264154814485619 23598288 3 17604721113198057868 238 59 18269274560608003780 244849 19 17972620800597051057 2748010 2 17972349263610017674 298252 57 18265310928553718517 35225 105 16126158344877571746 376196 1 18189318100680174428 394222 165 18193536909715463731 427121 178 16951693467728671069 57527295 17 17324092438296682077 70251023 43 17333375597537165071 9981440 41 18338502140961122744 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 534.93 5.96 4.4 3.02 5.95 2.45 -2.97 -7.86 1.02 -0.6 2.66 -3.67 0.83 2.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1168.216 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.7 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2011.04.04 1 3 6 4 5 2 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.18 10 -0.14 11 -0.14 12 0.66 13 0.3 14 0.09 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 22 -0.15 23 0.18 24 -0.15 25 -0.15 26 0.28 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 5 -0.66 6 0.2 7 0.44 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 3 13 20 21 hydrophobe 5 6 7 8 9 11 rings 6 10 14 18 19 24 25 rings 6 5 6 7 10 14 15 rings 6 9 11 16 17 22 23 rings 27 2 2 0 0 0 0 0 1 1