54691673 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 16 16 16 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 12 12 13 14 14 16 17 17 19 19 19 23 13 15 15 19 22 23 16 29 18 20 12 18 24 20 22 28 11 22 21 23 13 14 16 15 21 17 18 25 20 26 27 30 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 3 2 2 1 1 2 1 2 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 -0.8981 0.6611 2.916 -2.6121 -4.2057 2.8774 -2.7184 2.6317 3.3465 -0.7748 3.6064 -1.9356 -1.9289 -1.0962 -0.467 -2.6947 -3.4544 -3.4985 2.1609 2.6054 -0.9187 2.9777 3.4201 -2.7108 -4.0641 2.9585 1.98 2.3766 -3.1892 3.5725 -0.794 -3.1892 2.6004 1.6659 1.8414 -1.8336 0.17 -0.0545 1.1198 -2.8867 2.4143 -0.425 0.0973 -1.5592 -1.8704 1.2313 1.8119 1.2839 -2.3069 -1.3839 -2.2925 1.0761 3.2838 -0.2278 2.6826 -3.0351 -1.7793 0.1734 2.4437 4.3459 2.0154 1.0497 0.8766 2.6574 -1.8306 -0.6438 -1.2694 0.8706 -1.1701 -2.6381 -1.5839 -0.2902 0.9868 -0.4345 0.7518 1.3574 0.4137 -0.9932 1.5811 0.4665 -1.6517 0.0924 -0.6138 -2.2033 0.6302 1.7588 2.5214 1.8281 2.7507 -0.7442 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342875900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.7621 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.818 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17534663440510973186 10305334 12 15877921772199577453 10764073 3 13536061897185918695 11640471 11 18339912788287657770 12173636 292 17971188372805165566 12539773 59 17765172934790351533 12633257 1 14706921856500076676 12788726 201 18125707131361148071 128993 33 18041572437273398104 13134695 92 17756421569573602314 13583140 156 18041843879407355235 13965767 371 16906358253493518594 14123250 116 18199479916034757864 14251751 93 18126300863660911380 14468879 13 17749103418032613449 15295992 7 17386282078135386571 18981168 100 17894638084077480754 19930381 70 18260541221654176933 20567600 299 17906996396947419436 21304303 64 17266417615833544046 21315764 21 18188763929729674137 21475661 188 17387398061258609605 21860390 5 17975970973228444839 22749437 52 18264763432193464440 22907989 373 17845658178339228983 238 59 18412544288614043600 469060 322 17754748456673581785 474 4 18334850580760410411 5048184 11 18262521523594685156 59444896 2 17547325605922516763 9981440 41 18047734177834420648 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 442.36 7.02 4.15 2.23 1.52 0.43 0.2 -7.25 1.58 2.36 0.52 -1.29 0.41 -1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 918.414 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.5 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 60 36 119 85 35 66 56 76 70 123 15 122 72 141 73 109 124 13 137 159 14 150 48 41 20 164 88 44 102 68 100 42 21 118 147 3 146 24 12 50 63 87 108 121 27 47 151 33 103 4 94 135 81 144 7 138 149 67 148 11 128 117 26 77 113 140 6 2 52 107 130 155 71 104 74 57 59 131 139 18 49 126 31 10 79 162 25 129 89 39 125 93 95 114 65 40 58 80 9 45 91 43 110 28 46 38 82 143 37 158 16 5 154 62 61 90 115 29 105 111 98 120 136 92 75 34 133 142 112 157 160 86 161 153 84 69 97 127 163 116 8 54 106 51 22 99 64 101 30 78 23 17 53 19 152 32 134 55 145 156 132 83 96 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.08 10 -0.56 11 -0.34 12 0.06 13 -0.01 14 0.02 15 0.1 16 0.12 17 -0.14 18 0.62 19 0.29 2 -0.29 20 0.57 21 0.54 22 0.44 23 0.23 24 0.37 25 0.15 28 0.37 29 0.45 3 -0.08 30 0.15 4 -0.53 5 -0.57 6 -0.57 7 -0.49 8 -0.49 9 -0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 acceptor 1 11 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 12 13 14 15 rings 5 3 9 11 22 23 rings 6 7 12 13 16 17 18 rings 23 0 0 0 0 0 0 0 1 45