4485582 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 16 8 8 8 7 7 7 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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 14 14 15 15 17 17 18 19 19 19 19 22 22 22 21 13 33 16 20 6 16 29 21 32 20 21 34 9 11 14 12 15 11 13 16 23 13 24 17 25 18 26 18 27 28 20 22 30 31 35 36 37 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 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 2.3978 -1.4468 0.704 4.7217 0.9042 2.2795 4.4096 -3.2556 -4.0427 -1.2803 -1.8609 -3.4118 -2.0249 -3.8866 -5.4375 0.1982 -5.2737 -6.0476 6.6548 5.1686 3.0219 7.5081 -1.2737 -4.0107 -3.302 -6.0625 -5.7492 -7.1273 0.4935 6.919 6.8522 2.7116 -2.1401 4.9365 8.5698 7.2706 7.3431 2.9871 -3.0807 -1.8055 -1.0623 0.2994 0.2738 1.2559 0.6737 -0.4896 -0.702 0.5494 -1.7429 -1.8479 1.927 -0.3656 -0.7927 2.0316 0.8876 0.3768 0.0743 1.4304 -0.8777 1.4491 -2.6425 2.8351 -1.2463 3.0068 0.9697 1.1028 1.0349 0.9163 -0.6397 -3.7521 2.1207 -0.6194 -1.5484 -1.4284 0.0909 -0.1156 0.7105 -0.2039 -0.2338 -0.1704 -0.0023 0.0742 -0.0991 0.1159 0.1811 -0.1598 -0.052 0.1349 -0.2057 0.2334 0.0266 -0.1432 -0.0059 -0.0838 -0.0355 -0.0564 0.3467 -0.2927 0.2672 -0.3389 0.075 -0.2273 -0.6971 -0.8415 0.9273 -0.2597 -0.2357 0.0965 0.0047 0.7761 -0.9883 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004471CE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.0662 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 52.337 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17906733953994450015 10670039 82 18410568453571820777 10730089 173 18412825776871249441 10835480 77 18272646900943225512 11315181 36 18261395576110490020 11578080 2 13325475570332402817 12236239 1 18040434407988482218 13177829 73 18410573968182812488 14251764 18 18261109682340243620 15042514 8 18120659286858756907 15183329 4 18410294692645958888 15196674 1 18338517559471754441 17492 89 17976541929365181682 17844677 252 18265059200578307688 18681886 176 18271799151058877850 19489759 90 17988925573914139905 20281389 69 18260828202694500060 21033648 29 17703209820269396490 21065198 57 18267584796078142936 21267235 1 18336551603022279651 21279426 13 18267305326914275116 21315763 129 18341050812681351350 23402539 116 18272366490379399669 23559900 14 18270956968355278200 2838139 119 18413666916104232741 3004659 81 18333732425629447312 335352 9 18410292514543814580 350125 39 18408882902319857841 351380 180 18341331170988008173 3545911 37 18412545409510648536 38695281 34 18343865498230534454 404807 14 16836310588492515326 4073 2 18042126617494509874 4214541 1 18411419539705617156 474 4 17749111131819847909 5104073 3 18337954613686304512 559249 180 18411698790227027970 59755656 215 18340772550904700126 59755656 520 18334008406673184063 6138700 20 18410013204557564432 6328613 192 18260837042164638924 633830 44 17532087366329079840 7226269 152 18131072619007308288 9965369 4 18410291389541749808 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 424.05 16.95 2.63 0.63 20.63 0.23 0.01 2.41 -1.01 -0.92 0.07 -0.04 -0.01 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 892.362 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 239.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 64 57 50 75 78 40 21 109 38 31 105 84 41 39 81 61 97 87 26 101 37 85 103 36 92 18 7 98 55 9 63 44 83 99 10 29 4 13 90 49 96 71 80 89 67 69 45 82 106 47 42 20 28 65 94 70 76 35 102 79 95 2 93 27 48 73 60 25 16 19 107 56 34 68 11 59 52 88 86 14 66 91 30 12 74 54 23 15 51 53 33 43 24 62 3 72 104 8 5 22 17 6 108 46 100 32 77 58 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.38 10 0.09 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 0.54 17 -0.15 18 -0.15 19 0.06 2 -0.53 20 0.57 21 0.5 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.37 3 -0.57 32 0.37 33 0.45 34 0.37 4 -0.57 5 -0.43 6 -0.43 7 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 6 8 9 10 11 12 13 rings 6 8 9 14 15 17 18 rings 22 0 0 0 0 0 0 0 1 35