70566930 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 8 8 8 8 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 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 19 19 19 20 20 20 5 35 10 12 18 19 18 6 8 21 7 22 23 9 24 25 10 26 27 11 28 29 30 31 32 33 34 13 14 16 36 17 37 16 17 18 38 39 20 40 41 42 43 44 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 5 1 6 8 21 3 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 4.0331 0.5819 -5.1332 -5.5978 3.9199 5.2895 6.3803 2.8645 7.7292 1.491 8.8062 -0.7326 -1.547 -1.2563 -3.4088 -2.885 -2.5945 -4.8035 -6.4845 -6.6524 3.6186 5.584 5.2209 6.4793 6.0923 2.7838 3.1742 7.6399 8.034 1.5364 1.1874 8.5463 8.9434 9.762 4.2863 -1.144 -0.6639 -3.502 -2.9608 -7.1649 -6.7059 -5.9638 -6.4152 -7.6762 1.0375 -1.3426 1.0395 -1.0728 0.3058 -0.2985 0.7716 -0.7943 0.1496 -0.2535 1.2104 -1.0761 -2.0736 0.1923 -0.5342 -1.8027 0.4631 -0.2514 1.4404 2.8893 1.0094 -1.0032 -0.8647 1.3201 1.4991 -1.3705 -1.5094 -0.4151 -0.5587 0.2566 0.4614 1.9154 1.7748 0.7438 0.4135 -3.0632 0.9878 -2.5939 1.4627 0.8101 1.3248 3.5288 3.0225 3.2294 -1.3141 -0.7265 0.1146 0.9028 -0.0964 0.2385 0.3598 -0.2475 0.7225 -0.6299 0.8843 -0.4457 0.0906 -0.6962 0.1261 0.3765 -0.4104 0.4256 0.3654 -0.0399 0.6875 -0.5498 1.1752 -0.5843 1.1285 0.6827 -1.0211 1.6578 -0.0566 -1.5987 0.1459 1.6804 -0.0436 1.1426 -2.0157 0.2878 -1.1384 0.7942 -0.6271 -0.2177 1.4321 0.5222 -1.1006 0.1388 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434C41200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.0746 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335138713574655282 10411042 1 17907015429055608679 106641 1 18335707169755641923 10968037 39 11024112053031479014 11315181 36 18114740546228881622 117890 112 18411704257767530903 11963148 33 8718543878744518840 125118 31 18411419536302687192 13288520 33 8358260341487667967 13668630 136 10881397626185503384 13673619 4 12468639430429895502 13685833 64 12540697020409842830 14123256 10 11024112053606264558 14123256 34 11169917177599489004 14251764 18 18186801418086186878 14598715 104 18201988919944209696 14729087 3 18273494567866355208 14849402 71 17604716724327278276 15461852 350 17632008745014071942 15716309 27 16515678966854371442 17093844 174 18341611542321491915 1768 4 18130516245719774009 1818759 1 14129053678880982824 18335252 114 15985101925858223496 18335252 98 15123512557520986895 18643901 69 9367344851613793761 18681886 176 9727630597279503334 20281389 69 18412547612828839016 20554085 129 17417797423600802170 21130990 3 10014994592966818189 21150785 3 14620790500973575445 22288116 15 15913033353324783077 23035841 295 15068337930526334658 23402539 116 18411980265509583751 23424782 7 8358249342345312046 23559900 14 18193582002736133895 246663 6 13912321270833432824 2838139 119 18272083924702645693 300161 21 17988924470303068166 465052 167 11674886584501034474 5104073 3 17604718909721248080 5283384 27 17703788111350418532 636775 72 18343300353417053633 9995097 26 8286192877830905552 999808 66 11602544212767575041 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 388.11 23.15 1.99 0.89 30.96 0.58 -0.06 15.53 7.57 -3.85 0.1 0.45 0.04 0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 771.772 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 41 17 34 29 10 28 67 55 48 54 61 20 16 26 43 50 42 59 23 40 19 44 4 64 21 56 30 13 47 46 12 36 57 65 58 52 5 27 3 49 62 22 11 31 35 53 14 9 24 60 6 18 25 32 33 7 38 39 37 51 66 2 45 63 15 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.68 10 0.28 12 0.08 13 -0.15 14 -0.15 15 0.09 16 -0.15 17 -0.15 18 0.63 19 0.28 2 -0.36 3 -0.43 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 1 donor 1 11 hydrophobe 1 2 acceptor 1 4 acceptor 6 12 13 14 15 16 17 rings 20 1 0 1 0 0 0 0 1 1