63136459 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 16 8 8 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 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 15 15 16 17 17 18 18 19 19 20 14 15 13 34 13 8 10 12 14 16 7 8 11 13 9 21 22 23 24 10 25 26 27 28 29 30 31 14 32 33 16 17 18 19 35 20 36 20 37 38 1 1 1 1 2 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 2 2 1 1 1 1 2 1 1 6 7 8 11 13 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 -1.9512 4.4136 2.9644 1.267 -1.7095 2.8624 4.0192 1.7203 3.5322 2.3666 2.3587 0.1405 3.3912 -1.1451 -3.18 -2.8777 -4.3286 -3.758 -5.1829 -4.9032 4.7864 4.5205 0.8887 2.0469 4.3589 3.2251 2.0181 2.7198 1.8782 1.624 3.1732 -0.0105 0.3294 4.7726 -4.5533 -3.5491 -6.0775 -5.5793 -1.7174 2.2288 2.4135 -1.3422 -0.047 0.4786 -0.5343 0.0229 -1.9665 -2.3049 0.6771 -1.7149 1.8026 -1.0784 -0.5209 0.2845 -0.3102 1.3374 0.7385 1.5528 -0.3051 -0.4737 0.7323 0.0769 -2.6636 -2.1069 -3.3138 -2.3334 -0.2234 1.4897 0.9375 -2.8034 -1.4586 3.0896 -0.942 1.9798 0.9188 2.3638 0.7042 0.6513 -1.0984 -0.2637 -1.2461 0.3604 0.3069 -0.5735 0.5151 -0.4146 1.7983 -1.1193 -0.1299 -0.6624 0.5265 -0.5756 1.3062 -0.907 0.9568 -0.1351 1.0572 -0.669 -0.4712 -1.6222 0.3357 1.5587 -0.1617 -1.454 2.1944 1.8465 2.484 -1.1017 -2.1703 0.3474 2.1601 -1.7578 1.5472 -0.3918 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03C362CB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.3968 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.723 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18188194486507374344 10498660 4 17703792569336529049 11045977 3 18041284270827388763 11405975 8 18335419045536697155 11595378 159 16298385730124341509 12363563 72 10665218237821232845 12403259 415 18187931612939200781 12422481 6 18191275292435111704 12507560 40 18260268542564311991 12633257 1 17967800665784367306 12670546 177 12895056419391633243 12788726 201 17203340978531238129 12892183 10 17821731645730498123 13544653 18 8358253761407762527 13583140 156 16950823865404311927 13675066 3 17968100798362742471 14251764 38 18198062469917599689 14251764 75 18126574637155547449 14289901 80 18335419114382735203 14341114 176 18261398810289247352 14341114 328 17241330307877266116 14576447 43 8214144075427599530 14790565 3 17973732673267896884 151778 21 18410578430675035972 15342168 16 18272656753254661357 1798214 55 18272652389067040276 18186145 218 18202286870562894095 192875 21 17346315942888937915 19862831 5 14908180858900166291 20715895 44 18053663573682330465 21033648 29 17604418609939854869 21033650 10 14692303819607813339 21065198 57 18334579005973902427 21065199 12 18187651310103615267 21475661 188 18119805816484510349 21503847 285 18408323259470025602 21756936 100 18050570935267548764 21864079 5 18268989967554049692 22646028 28 11818991877024890191 23559900 14 17822867363927675087 23598288 3 12324782597421867791 3472631 163 15841255004732121891 351380 180 18337951178261015103 4259306 186 8646765578250059427 4409770 3 15176749398598961047 474 4 18271524213149297199 49207404 50 18259993694690574971 5104073 3 18334864900730157899 57724786 102 18342749493753813545 5895379 119 15339128905178249570 633830 44 18339356358527225479 7808743 9 18123753320778564108 7970288 3 10737823397525519984 90316 7 16298667196975166165 960060 61 9295281721257461275 9971528 1 17345750764391113878 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 393.74 10.74 2.44 1.28 6.01 0.29 -0.21 4.8 -2.5 -2.45 0.29 0.28 0.1 0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 831.119 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 223.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 84 105 157 85 154 142 7 23 27 98 104 68 145 153 42 138 100 127 60 159 78 158 52 86 131 99 16 53 30 33 150 103 146 106 121 77 107 114 124 149 133 29 46 123 49 24 44 83 38 125 122 116 37 93 141 144 31 130 129 71 156 48 155 120 36 91 47 82 96 143 109 113 119 28 136 90 135 118 92 148 21 89 58 115 111 26 62 80 8 45 67 137 32 70 55 139 56 2 152 39 41 72 59 79 108 50 43 102 12 19 34 63 88 126 17 147 57 69 75 132 101 87 40 128 117 9 95 13 81 94 112 151 61 66 65 140 134 20 35 25 54 64 51 11 97 74 73 3 14 10 5 76 110 22 15 18 4 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 22 1 -0.08 10 0.27 12 0.45 13 0.66 14 0.2 15 0.04 16 0.23 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 3 -0.57 34 0.5 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.81 5 -0.57 6 0.06 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 13 anion 5 1 5 14 15 16 rings 6 15 16 17 18 19 20 rings 6 4 6 7 8 9 10 rings 20 1 0 1 0 0 0 0 1 1