66879527 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 16 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 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 8 8 9 9 12 12 13 13 14 14 15 15 16 16 16 17 5 11 6 11 24 7 16 25 10 11 10 7 18 19 20 21 9 10 22 23 12 13 14 26 15 27 17 28 17 29 30 31 32 33 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 -0.702 -2.5626 -5.187 -0.382 0.8188 -3.1421 -4.5999 2.0069 2.7639 0.7757 -1.2886 2.3014 3.9346 3.0097 4.643 -6.5703 4.1805 -2.5729 -3.0682 -5.1579 -4.6551 2.6618 1.6962 -3.171 -5.1498 1.392 4.3056 2.6498 5.5543 -6.6414 -7.1904 -6.9847 4.7321 -2.7698 -0.9054 1.6525 -0.7076 -2.595 0.3115 0.4282 -0.9999 0.0832 -1.4653 -1.3209 1.3983 -0.219 2.4113 0.7938 1.7951 2.109 1.1803 0.2789 -0.4476 0.4294 -1.8599 -0.6487 -1.4689 1.6375 1.6482 -1.2394 3.4353 0.5585 1.8532 0.966 2.7232 2.8975 0.8947 0.3942 -0.2719 -0.5425 0.2187 -0.168 0.2581 -1.2386 -0.5472 -0.4876 0.1862 -0.596 0.1481 0.0506 0.7947 0.1604 0.746 0.1845 -1.2618 -0.097 1.3541 -1.4329 -2.2318 0.9827 -1.2907 -1.136 0.1963 0.0124 1.3366 1.2514 -0.1958 -0.2453 1.2495 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FC802700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.5429 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.761 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12107183 9 18262224557039878770 122479 349 18339643463857966406 12403259 327 15213316239235019261 12403259 415 18338531818731294791 12596602 18 13912333369382162461 12633257 1 18042106813031055480 12769317 202 18340757153315386697 13103583 49 13118277024047742957 13402501 40 18410291406696024517 13955234 65 18118971287375598819 14178000 29 9799688208038487883 14251764 30 12757417307638067336 14251764 38 18194962065922157413 14461889 52 18040447581824239819 14576447 43 9943532920722762924 15061688 2 18342457070936964342 15238133 3 18262520407435892708 17810953 82 18409731750686827868 17834072 32 18410574028249025129 193927 3 11602810294259392489 20567600 254 18333724711403745877 20715895 44 18412261714326464169 21315763 76 18272647918549729257 21452121 103 18335699386789455083 21475661 188 18410292536023925428 22950370 63 9151183077226869735 23016692 55 9151174285644989057 23559900 14 18271812276553534278 2838139 119 18202275918443768381 2916195 48 18412544327801395273 351380 180 18412824689759207348 351380 3 10953460730450570985 43658 37 18412265021683033071 465052 167 11241973663720711721 474 4 18413110550140016499 56616090 13 18272085024203483431 58807428 26 17822004311423732515 6328613 192 18336274543763060164 7062679 13 9222965758861458924 8217 86 8358270275847257408 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 333.78 11.91 2.98 0.92 16.93 0.67 -0.04 -11.83 1.68 0.1 0.58 -0.53 0.16 0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 675.245 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 196.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 12 82 102 19 46 79 72 105 92 3 61 69 68 33 47 66 97 65 37 31 39 70 98 91 51 43 40 58 56 48 49 42 20 99 23 103 83 57 10 76 44 15 27 55 94 52 90 13 63 38 54 106 5 88 32 73 8 64 75 17 104 11 77 100 53 60 101 9 29 96 50 89 21 93 2 80 35 78 71 24 18 62 6 67 84 4 41 45 28 14 81 22 34 16 36 86 30 25 7 59 95 87 85 26 74 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 0.18 10 0.34 11 0.46 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.27 17 -0.15 2 -0.85 24 0.4 25 0.36 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.9 33 0.15 4 -0.57 5 -0.51 6 0.37 7 0.27 8 0.32 9 -0.14 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 7 1 2 donor 1 3 cation 1 3 donor 3 2 4 11 cation 3 4 5 10 cation 5 1 4 5 10 11 rings 6 9 12 13 14 15 17 rings 17 0 0 0 0 0 0 0 1 3