17450336 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 8 7 7 7 7 7 6 6 6 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 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 14 15 15 16 17 17 18 18 19 20 20 20 21 21 22 23 23 24 24 25 25 25 26 26 27 16 7 8 11 9 10 12 13 16 20 13 18 28 9 29 30 10 31 32 33 34 35 36 13 37 38 14 15 17 39 21 40 19 22 25 19 23 24 28 41 42 22 43 44 26 45 27 46 47 48 49 27 50 51 2 1 1 1 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 4.9678 -0.2145 -2.94 3.0274 2.1978 1.4071 -1.292 -0.6804 -2.5129 -1.8799 0.9647 -4.2444 2.1183 -4.8724 -4.9167 4.1234 -6.1726 3.2622 4.2307 2.8668 -6.2171 -6.845 3.3594 5.2824 -6.8449 4.4059 5.3663 2.0527 -0.9502 -1.5844 -0.9614 0.109 -3.3146 -2.2655 -1.5722 -2.2266 1.1891 0.7857 -4.3599 -4.4539 2.4861 3.8596 -6.7395 -7.8574 2.6171 6.0409 -6.5863 -6.5425 -7.9342 4.4713 6.1805 -1.5886 -0.2168 0.1028 -1.3019 0.8883 -3.7948 -0.2985 -0.7484 0.5107 0.0468 -0.949 0.3766 -0.3986 -0.4708 1.497 -0.8641 -0.1977 1.4152 0.6012 -2.7416 1.77 0.9227 2.803 1.1592 -1.1039 3.3648 2.5432 -3.3268 0.1036 -1.344 -1.8061 -0.6894 0.3439 1.5801 1.069 -0.427 -0.7037 -2.0208 -1.3536 2.1864 -2.9729 -3.2074 2.6444 1.148 3.4568 0.5357 -0.8134 -2.1448 -1.0674 4.443 2.9812 -0.8258 1.3441 0.5512 0.4527 0.8643 -1.2551 2.3375 0.0572 1.893 -0.4633 1.8046 0.1248 1 -0.7881 0.6129 -0.3065 -1.2127 0.1215 -0.4712 0.6517 0.1884 -0.7245 -0.0325 -1.2071 -2.1876 -0.7655 -1.3517 -0.412 3.299 2.5057 0.1525 -0.7011 2.6233 1.8973 -0.7196 -1.3888 2.8508 1.7485 -1.1636 1.3133 1.6488 0.6164 0.5655 -1.0491 0.4193 -1.6722 -3.2106 -2.0296 -2.0792 -0.8785 -1.9218 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 010A456000000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.3703 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.629 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18413668007347393237 10674148 151 12829503515676743386 10693767 8 17986965059690507030 11069576 57 17987238833078549566 11796584 16 16486965173123300339 12107698 1 18261386685802513468 12422481 6 12973870508129520635 12730499 353 18113910359305045618 1361 2 18409164450147456565 13836976 161 18343863295233752854 14528608 73 18410571803725004101 14681490 219 18407758127700553205 15082195 135 18342173388341672171 15183329 4 17989491810119409953 15799311 1 18060425712153803311 15803439 3 17915482673289104678 16120349 189 17899980727585034036 16989378 47 17272877328451482902 17899979 129 18335431166214104468 18335252 114 18334857208680990348 19246450 95 7852763156241013157 21033648 29 16805613597975236368 21304303 94 17704078391195079846 21781051 124 16701739466820319215 21968339 14 18335696140026450544 220451 1 17989487403814799515 221357 26 18334576798360783788 23522609 53 17916887763392864129 23559900 14 18130496436813574723 23576562 1 18191037883827782238 2838139 119 18113614573724482257 3004659 81 18059287669630493115 312425 54 10015582835575593245 3459 39 15647051569117064923 34797466 226 18261109643891181883 394071 54 17749394775692259861 44317340 157 18333455331133925833 46194498 28 18336265635008643702 504579 68 18130775751732770869 58902169 19 18341892965615982141 59682541 52 18338508647899450951 6327066 14 18044659947940782068 7918774 8 14692574359871737261 960060 61 18273211989125117737 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 545.45 17.02 3.36 1.73 22.3 1.07 0.36 -8.23 -9.35 -6.03 -1.17 1.29 0.37 -1.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1179.309 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 6 70 107 113 101 68 84 66 110 94 52 77 39 103 97 69 79 48 41 71 105 50 73 109 25 111 95 16 93 19 108 89 80 40 83 15 74 81 37 99 88 47 64 61 65 67 82 92 45 98 24 49 112 29 60 28 34 14 56 72 86 30 58 63 43 54 87 23 33 106 44 42 102 27 55 59 90 104 10 35 38 1 21 53 76 75 57 100 32 46 13 78 20 36 2 91 3 11 12 51 4 62 26 7 96 85 5 17 8 31 18 9 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.57 10 0.37 11 0.33 12 0.1 13 0.45 14 -0.15 15 -0.15 16 0.54 17 -0.14 18 0.18 19 0.09 2 -0.81 20 0.5 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 -0.15 27 -0.15 28 0.36 3 -0.84 39 0.15 4 -0.42 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.63 50 0.15 51 0.15 6 -0.56 7 0.27 8 0.27 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 cation 1 3 cation 1 6 acceptor 6 12 14 15 17 21 22 rings 6 18 19 23 24 26 27 rings 6 2 3 7 8 9 10 rings 6 4 5 13 16 18 19 rings 28 0 0 0 0 0 0 0 1 1