68561724 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 17 16 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 6 6 7 8 8 8 9 10 10 11 11 12 12 12 13 13 14 15 15 16 17 17 18 18 19 20 20 22 24 25 25 26 26 28 28 28 27 24 27 9 22 21 37 21 23 28 23 10 12 13 16 11 15 14 17 16 29 30 14 21 31 19 32 20 18 33 19 23 34 22 35 24 25 26 36 27 38 39 40 41 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 2 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 38 39 40 41 -7.4709 -5.6569 -3.6005 0.5985 -0.7581 5.3467 5.7085 0.8935 -2.5476 1.8584 2.6612 -0.1457 1.0585 2.145 2.0797 -1.4896 3.7379 3.971 3.1536 -1.8113 0.2249 -3.1497 5.0807 -3.9961 -3.6458 -4.7555 -5.9118 6.4216 0.1482 -0.1844 2.5378 1.4496 4.3726 3.3357 -1.1568 -2.6476 0.0111 -4.7017 6.5088 6.2088 7.3611 2.9217 0.7386 -1.3102 -4.0275 -3.9 2.262 2.5427 -1.628 -2.1196 -0.6492 -0.7699 -1.8497 -2.3613 -1.8545 0.3238 -1.3059 0.1235 1.1021 1.1986 0.0153 -3.4571 -0.0413 2.0281 1.0173 2.3337 3.1242 2.3818 3.1608 -1.3737 -2.9213 -2.2141 0.4172 0.0256 1.9635 0.8743 2.7308 -4.7747 4.1839 3.2439 4.151 2.7683 1.1016 0.2291 -0.6691 2.1522 0.3328 1.167 -1.0889 -0.5715 -1.0781 -0.6514 0.4849 -1.556 0.5727 1.2477 -1.6325 -1.1393 0.6525 -0.3205 -1.4449 -0.7835 0.9635 -0.497 -0.1544 -0.0807 0.1241 0.5407 0.6385 1.4607 -2.4973 -1.7802 2.1896 -2.5101 1.5288 -2.1969 -0.7462 -0.0128 2.3954 0.7563 2.5472 1.047 1.0604 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04162B3C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.761 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.899 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 11316893261162638393 10937287 8 18411135818682784159 11135609 201 18341328981018625441 11720765 8 17557157107906131590 12107183 9 18261095384705436714 12633257 1 16298394590467903316 12788726 201 17612050551792067391 12895837 130 17986108728451601460 12988421 55 18188193395052976980 13533116 47 17534640213929002619 13726171 33 17988932175864625425 13965767 371 18261109608608395012 14251764 75 18342741780430432473 14565420 104 18335704901627508385 14739800 52 18199450208236400136 14849402 71 18191025603962959514 14955137 171 17903076633989756546 15142526 21 18408041827305773121 15510800 12 12829476026545989752 18603816 31 12758803928986029632 19319366 153 18337948991985583307 19438510 23 18413109467597515105 1979834 28 17749964258274763125 20739085 24 17822577097162991510 21033650 10 18196669586421729046 21365058 113 17265550045467286863 21401589 2 18342464789082574115 21756936 100 18339920545204452686 21796203 349 17097747116732437906 21987483 16 18188783743731576987 23522609 53 17460320087208136644 23559900 14 17697606490055846559 23845131 108 18187086148500921891 270888 7 18272650147257901957 2838139 119 17988634259747979684 3178227 256 17969504801860940914 3472631 163 18130788953808377045 38570 142 18337124388324189198 392239 28 17972046004981545547 44802255 64 17130151043005682292 474 4 18260266313555627479 484985 159 11855561053901963445 5104073 3 18187640319045116754 5776283 40 18198083408088474598 633830 44 18411415085904153294 636775 72 17983004850735913816 7288768 16 18259984907066311251 7808743 9 18272646874539821029 7970288 3 8358257042520755337 960060 61 9726475006300367673 9849439 229 18411416202721899625 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 542.64 15.31 4.86 1.52 11.2 1.79 0.09 -23.9 4.57 -1.5 2.34 -1.12 0.49 -1.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1181.506 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 84 94 108 117 62 126 58 114 100 32 10 120 13 115 104 85 79 105 89 92 63 125 29 34 54 103 112 81 41 67 72 111 101 118 21 39 123 102 77 78 91 110 36 55 86 27 98 51 26 30 64 14 76 88 46 43 109 80 22 119 50 23 95 96 87 42 65 82 83 17 68 4 6 71 12 107 106 33 56 49 11 16 121 5 19 75 116 99 122 69 35 60 24 70 8 73 93 20 44 3 25 2 40 31 57 15 61 74 124 90 59 113 52 53 47 66 37 45 97 9 38 48 18 28 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.12 10 -0.15 12 0.44 13 -0.24 14 -0.15 15 -0.15 16 0.11 17 -0.15 18 0.09 19 -0.15 2 -0.08 20 -0.15 21 0.81 22 0.14 23 0.63 24 0.04 25 -0.15 26 -0.15 27 0.16 28 0.28 3 -0.02 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.5 38 0.15 4 -0.65 5 -0.57 6 -0.43 7 -0.57 8 0.05 9 -0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 cation 1 9 acceptor 3 4 5 21 anion 5 2 24 25 26 27 rings 5 3 9 16 20 22 rings 5 8 10 11 13 14 rings 6 10 11 15 17 18 19 rings 28 0 0 0 0 0 0 0 1 1