44263548 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 16 16 8 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 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 1 1 1 1 1 1 1 1 1 1 2 2 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 15 16 16 17 17 18 18 19 19 20 21 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 31 31 32 32 33 34 34 34 3 4 7 19 14 30 22 60 22 8 9 11 12 35 10 14 36 13 37 38 13 22 17 18 39 23 16 24 25 26 20 21 20 40 21 41 27 28 42 43 29 44 45 46 47 48 49 50 51 52 53 31 54 32 55 30 56 57 33 58 33 59 34 61 62 63 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 8 7 12 11 35 2 1 9 7 10 14 36 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 3.0077 -0.9983 3.3064 3.8255 1.0847 0.2596 1.3862 0.8219 0.9702 1.3974 0.8629 -0.5168 1.1258 -0.4747 -4.274 -2.9653 -0.5501 -1.7078 2.8374 -1.7743 -2.932 0.6915 -1.4877 -5.541 -4.4122 -4.431 3.4072 2.1306 -2.7097 -2.5842 3.2701 1.9936 2.5634 2.4172 1.4995 1.5455 2.4784 0.9195 1.1924 0.3544 -1.7182 -1.7709 -3.8265 -1.3779 -6.4613 -5.5666 -5.5805 -5.385 -3.643 -4.317 -5.4049 -4.3483 -3.664 3.9609 1.6782 -3.6343 -3.3485 3.7193 1.4405 0.9852 3.2385 1.4686 2.4225 0.6333 1.2364 0.8856 1.1524 0.5485 2.6402 1.111 0.7735 2.4485 3.5577 1.9824 0.0528 3.2305 2.4477 -1.9713 -1.2664 -1.3259 0.7718 -1.1054 -1.9855 0.1122 1.7927 3.3225 -1.0622 -2.6778 -3.0637 -1.724 -1.8633 2.9942 1.8809 -3.1005 -3.2397 -3.8585 -5.3303 0.0467 2.6273 3.7253 4.5091 4.0571 -1.9138 1.8363 -3.0613 0.7176 4.1603 -1.6506 -0.2938 -0.5675 -3.1728 -3.444 -1.9532 -3.5621 -2.6216 -3.8415 -1.1576 -1.3955 3.545 1.4138 -3.5712 -3.8194 0.3783 -5.8571 -5.6893 -5.5935 0.8928 2.7366 2.2783 -0.1724 -3.4521 -3.8697 0.5996 -0.7657 1.1636 0.1833 -1.6672 -0.6477 -1.2548 1.6453 -0.3117 -0.4307 -0.4376 -0.749 0.6689 -0.3291 -0.6407 -3.1136 1.3193 -0.4433 1.0726 -1.4147 -0.4439 1.6027 1.9742 2.7758 -0.6229 1.4236 0.3109 0.1194 -1.2236 2.0835 0.2762 0.441 -1.9569 -0.4235 -0.9565 -0.179 -0.7358 0.6435 -0.3445 0.3383 -1.4208 1.1727 1.2192 1.8901 -1.3465 -2.4146 -1.3328 -1.1868 2.4729 1.8614 3.3808 -1.4934 2.1579 -4.4129 0.615 0.5331 -0.9439 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A3687C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.5361 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.819 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17616802679775353888 11421498 54 18270407225104220571 11578080 2 17973147445334558444 11621639 254 17102330980688322958 12156800 1 17557456221807078710 131258 43 18271263650437462630 13140716 1 17910658088563338042 133893 2 17678198141849291781 13583140 156 17840008973980962815 14068700 675 18270958067755772066 14866123 147 17405986258914761123 17818456 19 18200878370993878075 17974551 9 17701242638567838787 20775530 9 18336537205759777115 21421861 104 18270695250127499731 21583282 1 17610662671986175588 23559900 14 17896312687921977935 238 59 16880210054561267460 25222932 49 17485636376127147079 25265897 201 16674941898238535658 2818148 4 18125163728098789682 35225 105 17199654187420800688 460360 51 18341344361734238611 463206 1 18125995211886822479 469060 322 18041842792927867338 484985 159 17329415152253829834 57527306 92 17057243559995455912 57527585 103 17620718753799643954 57527585 21 16302086613734717638 6443956 14 18339355374441800210 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 678.94 7.23 5.97 2.91 5.33 3.24 -1.66 7.86 1.06 -1.43 0.63 0.13 -2.82 -2.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1439.872 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 380.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 16 3 7 13 9 11 5 10 17 14 6 21 4 12 15 19 8 22 2 20 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 1.45 10 0.14 11 -0.12 12 -0.14 13 -0.29 14 -0.14 15 0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.01 2 -0.08 20 -0.15 21 -0.15 22 0.71 23 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.11 31 -0.15 32 -0.15 33 -0.14 34 0.14 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.65 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.5 7 -0.85 8 0.64 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 5 6 22 anion 4 15 24 25 26 hydrophobe 5 2 14 23 29 30 rings 6 12 16 17 18 20 21 rings 6 19 27 28 31 32 33 rings 6 7 8 9 10 11 13 rings 34 2 2 0 0 0 0 0 1 1