650985 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 8 7 7 7 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 1 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 14 14 14 15 15 16 16 17 17 17 18 18 19 19 21 22 22 22 20 22 7 8 27 5 7 13 12 13 21 13 21 10 9 23 24 11 25 26 12 14 15 16 17 28 29 30 18 31 19 32 33 34 35 20 36 20 37 38 39 40 41 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 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 -6.6372 1.0089 3.2991 4.6433 3.4592 5.4378 2.1339 -0.3082 -1.3553 2.2048 -2.7682 3.5717 4.5237 1.0694 -3.4819 -3.3262 3.7217 -4.7878 -4.6321 -5.363 4.75 -7.1637 -0.4093 -0.5601 -1.1513 -1.2668 1.1191 0.5498 0.3802 1.4002 -3.0418 -2.763 3.5609 3.0188 4.7339 -5.352 -5.0169 5.2029 -7.2304 -6.602 -8.1856 0.5866 -0.8118 -0.8046 1.1592 -2.1544 -1.1167 -0.0719 -0.2641 -1.3734 1.2772 -0.8488 1.8505 -0.1934 2.2168 -0.6368 -0.5889 3.3567 -0.1523 -0.1043 0.1141 -2.2775 0.8377 0.34 0.331 -2.0104 -2.0431 -1.8207 1.9678 2.2759 3.2431 -0.8393 -0.7543 3.7563 3.8032 3.6315 0.0163 0.0817 -3.2506 -0.0819 1.6235 1.2085 -0.0147 0.4955 -0.0213 -0.295 -0.0781 -0.5077 0.2529 0.3768 0.2871 0.2572 0.2062 -0.0426 -0.2882 0.527 1.375 -1.0354 -0.055 1.3003 -1.1103 0.0576 -0.3703 -1.3169 -0.531 1.2583 -0.5844 1.1536 0.5304 1.4546 -0.3189 0.7031 2.3472 -1.9496 0.95 -0.7635 -0.3697 2.2135 -2.1072 -0.4869 -1.9082 -1.8333 -1.1864 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009EEE90000000B Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.1474 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.739 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18122908621625003662 10763959 59 18259984868823224685 12166972 35 17704067400515765377 12236239 1 17703791418607027355 12403259 415 18040439918996129755 13167372 99 18200601298226881361 13533116 47 18201719556764256048 13878862 14 18338498820466216973 14933364 13 18334859420631241383 15081414 286 18261397805294131572 15183329 4 18201440264000027917 15475509 35 13973418890037382836 17844677 252 18409738361057734089 18335252 114 18341601591710715053 19489759 90 15195568979375727067 20511986 3 17703214217772613860 20612939 158 18413110575662010864 20645477 70 18412832399737492394 21033648 29 17822006549344020161 21033650 10 15481577271938379971 21279426 13 18335979749438513469 21478907 32 18123473783137779802 221357 26 18409443657339425181 2215653 11 18408039594102341471 22224240 67 9150877366098042958 22289505 5 18410573994042397412 23559900 14 18411982498839823586 2838139 119 18339642236251934061 29717793 49 17775570823022671222 300161 21 17988921201790530298 3004659 81 18060701676080551910 3014965 18 18337106770189330255 345986 75 18129092325909845122 4073 2 18041283282489454778 5104073 3 18262800790710007322 543358 83 18342461473811010778 5758199 1 11025810803466886110 57724786 102 18335991947198485177 58902169 19 18131057235246590829 59682541 52 18341603790301090231 633830 44 18187919629384664067 90127 26 18040436616028960089 9658208 31 17240772812411044355 9971528 1 18201996634132045864 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 421.98 16.47 2.41 1.03 17.27 1.3 -0.02 1.14 4.01 -4.93 0.07 1.6 -0.03 0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 904.638 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 233.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 11 27 1 19 16 4 9 22 21 24 23 18 7 8 12 15 26 13 10 20 5 3 2 14 6 17 28 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.36 10 -0.12 11 -0.14 12 0.37 13 0.31 14 0.14 15 -0.15 16 -0.15 17 0.06 18 -0.15 19 -0.15 2 -0.87 20 0.08 21 0.37 22 0.28 27 0.4 3 0.6 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 4 -0.58 5 -0.71 6 -0.57 7 0.07 8 0.37 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 cation 1 2 donor 1 4 acceptor 4 3 4 6 13 cation 5 3 5 6 13 21 rings 6 11 15 16 18 19 20 rings 6 3 4 7 10 12 13 rings 22 0 0 0 0 0 0 0 1 8