11487674 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 8 8 8 8 8 8 8 8 8 7 7 7 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 3 4 5 5 6 7 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 17 18 18 19 20 21 21 22 23 23 24 24 24 25 26 26 27 28 28 28 30 31 32 32 32 11 15 15 25 21 29 20 22 31 25 29 30 31 13 14 20 16 19 29 49 50 14 15 33 16 34 17 35 36 18 21 37 19 22 23 24 38 39 26 27 40 41 42 43 28 27 44 30 45 46 47 48 32 51 52 53 1 1 1 1 1 1 2 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 10 14 15 33 1 1 14 10 16 13 34 2 1 15 1 2 13 17 1 1 17 15 21 18 37 2 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 -1.2967 -2.3231 0.2074 -4.2014 2.7274 -1.4787 0.0719 5.1507 3.3526 -3.2268 -0.5308 0.4905 -2.0393 -2.0042 -1.4422 -1.357 -0.0377 1.0518 0.7545 -4.2828 -0.0419 2.3412 1.7296 -5.609 -2.2298 3.3064 2.9995 -3.2034 0.2414 4.0093 3.2377 3.6329 -2.0668 -1.9494 -2.1253 -0.7741 0.2135 -1.0045 0.7182 1.497 -6.1097 -5.4905 -6.2232 4.2992 -2.9675 -3.1275 -4.222 3.7105 0.6242 0.5487 2.7513 4.0788 4.3748 -0.8693 1.1783 1.3272 -1.0229 1.4008 0.847 3.3778 -2.9966 1.559 -1.1966 -1.8913 1.4654 -0.3956 -1.8654 0.1708 -2.7338 0.8288 -0.2203 -1.5695 -1.0822 1.9312 0.1135 -2.5569 -1.0316 1.4098 -0.8775 -2.2106 2.48 2.1642 -3.2395 2.0504 3.4551 0.2893 -2.2577 -3.2301 -3.5298 1.3228 2.4561 2.6893 -3.5962 -0.0916 -1.0899 -1.8731 -0.5921 3.4065 2.6643 2.155 -4.2761 0.4598 1.9327 4.026 3.9331 3.442 -1.7377 -1.2541 1.7532 2.5357 0.2936 -3.3788 2.7908 0.5922 -1.9568 0.4218 -1.145 3.9967 0.5344 0.7649 -0.7424 -0.2762 -0.5668 -0.3668 -0.6592 1.3113 0.5021 0.0706 -0.4592 0.6027 -2.5937 0.2564 -0.0016 -2.9843 2.8415 0.1906 -0.8418 -0.4944 1.3687 1.7702 -0.8814 0.2007 -1.5157 0.5216 0.2921 -0.682 0.8502 -0.4832 0.9344 0.5973 -2.4548 -4.0598 -2.7578 -0.0403 3.9868 4.8952 -0.194 -1.3713 0.308 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AF49BA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.7201 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 46.283 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17703525297737785921 10165383 225 18122914384410435108 11115154 58 17268029521481768581 11578080 2 18197475519412407221 12156800 1 15821093406253607792 12160290 23 17057819399398907600 12633257 1 18270977777356237483 12788726 201 17630914671078981120 13140716 1 18265337213616341852 133893 2 16914503792114173457 14068700 675 17556266533589001660 14142880 1 17552351073671344794 14400156 96 18265627661913968457 14790565 3 17686917419402958261 15238133 3 17917727789321215434 16945 1 18265350567028452327 17980427 26 17701246173584652081 19319366 153 18126013890962453362 20600515 1 17978507538633617918 229495 10 18409726304746937591 23419403 2 18269255942378371609 23557571 272 17095522928524746663 23559900 14 17530969068240486647 3493558 16 18265348235146794141 350125 39 18260274035896276638 484985 159 17832153714286842842 57527306 92 16267749079830497754 57527585 103 17690014340174115855 7399639 24 17969501692030104124 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 590.78 7.79 4.04 3 1.64 0.34 -1.66 -3.65 -0.29 -3.58 0.08 2.2 3.11 1.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1280.889 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.07.16 1 3 9 8 2 7 5 6 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.26 10 -0.36 11 -0.49 12 -0.8 13 -0.05 14 -0.05 15 0.65 16 0.46 17 0.14 18 -0.14 19 0.1 2 -0.43 20 0.57 21 0.28 22 0.08 23 -0.15 24 0.06 25 0.66 26 -0.15 27 0.09 28 0.06 29 0.78 3 -0.43 30 0.42 31 0.66 32 0.06 33 0.1 34 0.1 4 -0.57 40 0.15 44 0.15 48 0.06 49 0.37 5 -0.23 50 0.37 6 -0.57 7 -0.57 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 12 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 11 15 17 18 19 rings 6 18 19 22 23 26 27 rings 7 1 10 11 13 14 15 16 rings 32 4 4 0 0 0 0 0 1 2