46782616 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 8 8 8 8 8 8 7 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 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 12 12 14 9 34 10 35 13 44 18 8 18 31 9 12 24 10 25 11 26 13 27 28 29 30 15 32 33 16 36 37 17 38 39 19 40 41 21 20 42 43 22 45 46 47 48 49 23 50 51 52 53 54 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 7 9 12 24 1 1 9 3 10 8 25 2 1 10 4 11 9 26 2 1 11 1 10 13 27 3 1 12 1 2 8 28 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 42 43 44 45 46 47 48 49 50 51 52 53 54 -1.6932 -0.172 -4.8873 -4.4594 -2.0252 -3.4288 -2.6706 -2.5032 -3.7875 -4.0782 -2.8287 -1.3573 -2.9918 0.9898 2.2196 3.5096 4.7406 -3.1204 6.0632 7.2904 -3.1781 8.5745 9.7942 -2.2578 -3.6533 -4.9305 -2.5994 -1.197 -3.9793 -2.8387 -2.4926 1.0323 0.9558 -5.675 -4.7792 2.1484 2.2274 3.5639 3.5058 4.745 4.6707 6.1567 6.0372 -2.1506 7.3514 7.1816 -3.7677 -3.6475 -2.1648 8.7011 8.5064 9.7132 10.7005 9.9099 1.3433 -0.3643 -0.8596 0.7412 4.2491 -3.4349 -1.442 -0.6994 0.0413 1.23 2.1188 0.3141 3.2527 0.3938 -0.395 0.3719 -0.447 -2.7488 0.2846 -0.5037 -3.2883 0.3021 -0.46 -1.4369 0.4263 1.7993 2.5489 0.7715 3.7162 2.9078 -0.9564 0.5865 1.3528 -0.3481 1.4959 -0.6297 -1.3614 0.6188 1.3194 -1.3913 -0.7086 0.5091 1.2483 4.9622 -1.4476 -0.7586 -2.6206 -4.2758 -3.3741 0.5385 1.2546 -0.6815 0.1333 -1.4056 0.2841 -0.2566 -1.2093 1.0465 0.5962 -0.4705 0.463 -0.7695 -1.1643 -0.239 -0.1276 -0.6501 0.8776 -0.5639 -0.1368 -0.4247 -0.0299 0.5005 -0.2763 0.1864 1.9046 -0.0166 0.4762 -1.5441 -2.1838 -0.6277 -1.1121 -1.6367 0.7886 1.9053 1.3377 -1.6425 -0.034 -1.4606 1.5689 0.9326 -0.6563 -1.4918 0.1273 -0.5883 1.0334 -1.346 0.2478 1.2453 -0.3685 1.2476 2.5394 1.9017 2.3067 -1.0795 0.522 1.5451 0.32 -0.0631 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C9D89800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.2424 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.118 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10291535 26 18272092656149761929 10411042 1 18124311868728331727 11315181 36 18260547848919998972 12091667 2 18060134345713857790 12107183 9 17617938033247931402 12616971 3 16732993037394848782 12788726 201 18339351990608639667 13631057 29 18260546783352092802 13885169 127 18341330016770258206 14251764 18 18333448726080950732 14844126 61 18337676416208035755 15021287 119 16588312687588964758 15183329 4 18040428877173132274 17093844 174 18409726270909444714 17780758 139 18334577949174122466 17844677 252 18341335582694744788 18927931 339 18342744047745689206 19489759 90 18343579625317374156 20771845 35 17270019963997888811 220451 1 17749389248686021114 23081809 10 17676212394971446750 23522609 53 17823725022485788724 23559900 14 18264198282800095020 4073 2 18409454657536880894 5104073 3 18337676429213938768 58260988 114 16806184257938292931 6441014 3 17392492386715698266 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 433.13 20.76 3.54 1.08 74.56 0.44 0.19 -2.75 1.75 -8.69 1.81 -1.39 -0.38 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 839.061 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.4 Conformer RMSD 7 2010.07.16 1 Diverse Conformer ID List 6 2012.02.08 1 111 33 10 97 32 146 133 23 144 139 67 91 15 136 47 98 154 65 138 137 3 83 58 5 29 42 130 51 141 123 55 113 31 131 108 21 61 36 149 50 106 63 153 78 9 134 114 143 68 70 118 22 45 124 155 30 18 105 103 80 126 77 120 8 116 53 44 73 64 87 132 125 100 151 117 35 75 109 122 39 24 69 89 119 54 127 38 71 43 90 25 86 34 56 92 52 74 152 128 66 46 112 19 57 99 94 62 2 72 16 12 88 17 13 7 95 76 104 28 26 145 96 27 107 81 148 110 84 59 20 102 41 82 93 140 40 115 37 4 49 142 60 48 121 129 85 150 79 11 14 147 6 135 101 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.28 18 0.57 2 -0.56 21 0.06 3 -0.68 31 0.37 34 0.4 35 0.4 4 -0.68 44 0.4 5 -0.68 6 -0.57 7 -0.73 8 0.3 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 3 15 16 17 hydrophobe 3 19 20 22 hydrophobe 6 1 8 9 10 11 12 rings 23 5 4 1 0 0 0 0 1 2