60184301 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 64 65 66 67 9 8 8 8 8 7 7 7 7 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 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 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 21 21 23 23 24 24 25 25 27 27 28 28 29 29 30 30 31 31 32 32 33 33 33 34 34 35 35 36 36 37 37 38 39 21 55 20 22 26 33 12 13 20 14 17 22 16 19 47 20 27 52 22 28 54 12 13 14 15 40 41 42 43 44 45 16 18 17 21 46 19 23 24 48 49 25 50 26 51 26 53 29 30 31 32 34 56 35 57 36 58 37 59 60 61 62 38 63 38 64 39 65 39 66 67 1 1 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 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 17 7 21 16 46 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 -7.857 -3.3885 2.738 -2.9044 2.8548 1.8213 -2.1342 -0.9271 4.0529 -4.3155 0.2757 1.6701 0.4436 -0.8336 0.1479 -1.0647 -2.3324 1.0585 0.3546 2.8765 -2.762 -3.1134 2.3969 0.9302 2.9834 2.26 5.3166 -5.2203 6.3902 5.4886 -6.3856 -4.946 2.0619 7.6362 6.7344 -7.2766 -5.8369 7.8083 -7.0022 2.405 1.6797 -0.1262 0.349 -0.69 -0.8327 -3.0949 -1.6585 -1.9157 -3.4936 2.9852 0.3134 4.0127 4.0166 -4.5796 -3.6585 6.2697 4.7087 -6.6112 -4.0467 2.6921 1.7597 1.2077 8.4723 6.87 -8.1838 -5.6216 8.7783 3.149 -3.3467 2.4935 2.2282 -5.5208 1.2841 0.0413 -3.2493 1.868 0.5452 0.1215 0.552 1.1269 0.463 -1.3553 -1.9865 -1.4224 -2.2329 -3.4264 1.9333 -2.1244 1.037 -2.1624 -4.547 -3.2765 -4.4508 2.4182 1.2102 2.255 3.1235 0.5676 2.5079 -6.6949 2.7971 3.6656 1.2226 3.1628 3.5024 2.5203 -0.2418 1.2167 2.0578 0.7237 -0.0785 1.5317 -1.5658 -3.9461 -2.328 -1.5197 -1.2592 -5.4286 1.3713 -3.2146 -0.4055 -3.7738 1.7075 3.2921 -0.4435 3.0481 -7.4449 -7.1143 -6.5166 2.6701 4.215 0.7226 4.1709 3.9245 2.6033 -2.248 1.3411 -1.5322 1.8589 -0.356 -1.5371 -0.2467 -0.49 -0.7788 -1.0921 -1.5994 0.0734 -2.1017 -0.6153 -0.7522 -1.3045 0.022 0.2334 0.2539 -2.5907 -1.2896 0.4607 0.8443 1.0732 1.2592 -0.1697 0.0855 -1.0451 1.0212 0.5039 0.5176 2.0208 -0.7295 1.337 1.354 1.3677 0.4616 1.786 -1.752 -2.4699 -0.0056 1.0859 -3.0448 -2.3396 -0.5313 -0.2106 -3.256 -3.1374 0.3352 0.9673 -1.3756 1.4061 -1.0175 -3.0786 -1.9764 1.7498 0.1746 0.2489 2.5101 1.0551 2.6829 -1.4109 2.2642 1.6801 1.7096 0.7075 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039656ED00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.3021 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.31 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18262812756842821396 10190206 1 18129371765388445229 10985338 8 17130995243954169637 11007060 377 18128537261221161496 11136131 41 18261671476256431347 12988421 55 18335689585479245140 13008946 113 18265618671456433889 13540713 4 17533207575747504725 13540713 5 18199447944899814447 14444916 359 18334016095239215292 14565420 104 18411427189258974081 14955137 171 17908707228930190263 15198563 99 10159161444649201208 15324884 4 17097475510894455303 15361156 5 17549538961526368012 15664458 105 17682103392566389515 15927050 60 18411698820176203110 16067689 134 18342742922966047400 16090146 7 17898277561938915654 16992779 147 18336829680632510258 16993089 31 14924486565370709584 18393751 57 18261678176532883837 19304152 47 18334295375303956573 20505436 4 18201720665097836391 21133410 62 17988376909935037001 21424621 283 18343305894151445436 21756936 100 17989207088221290165 21796203 349 17977953380162389923 3383291 50 17829033657249320138 3411729 13 18341057328315654957 4066623 53 12103846722209116875 4144715 1 17834676377083546640 44426695 248 17314525905044971075 44880568 143 17843687905644313732 4516262 110 18409721872784339045 508180 173 16773517788894284808 5385378 56 18408606941986398128 563151 40 18338801224971002398 563151 74 18335431149081325185 57527295 17 17774149232293162852 6058803 2 18126539320077381079 6698420 124 18340490075580865872 6703917 75 18191314968709956412 9896288 288 18194405713091743859 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 746.95 18.58 8.11 2.11 1.88 13.94 -0.24 -34.45 9.02 -8.75 6.08 2.3 0.61 -5.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1648.001 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 402.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 29 5 55 25 33 11 21 27 24 3 54 46 42 20 51 31 37 18 62 23 41 61 60 22 32 2 38 58 35 13 52 43 30 39 10 16 28 44 17 57 59 40 14 50 53 34 7 26 12 56 47 63 9 15 45 36 6 48 8 19 49 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 54 1 -0.19 10 -0.55 11 0.16 12 0.22 13 0.22 14 0.3 15 -0.16 16 -0.33 17 0.48 19 -0.15 2 -0.68 20 0.69 21 0.28 22 0.69 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.12 28 0.12 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.19 4 -0.57 47 0.27 5 -0.36 50 0.15 51 0.15 52 0.37 53 0.15 54 0.37 55 0.4 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.51 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.66 8 0.03 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 1 9 donor 4 6 11 12 13 rings 5 8 15 16 18 19 rings 6 18 19 23 24 25 26 rings 6 27 29 30 34 35 38 rings 6 28 31 32 36 37 39 rings 6 7 11 14 15 16 17 rings 39 1 1 0 0 0 0 0 1 4