70302992 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 8 7 7 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 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 17 17 18 19 20 20 20 19 16 19 36 13 18 5 6 7 21 8 22 23 9 24 25 26 27 28 10 11 12 13 14 29 15 30 17 31 34 16 32 16 33 18 35 37 20 38 39 40 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 4 5 6 7 21 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 39 40 5.3058 4.852 -5.4456 -1.4983 -0.8364 -2.9671 -1.461 0.6715 -3.8992 1.4241 1.3123 -4.086 -4.5962 2.8174 2.7056 3.4581 -4.9517 -5.6016 5.6656 7.1306 -0.9365 -1.1228 -1.2307 -3.3697 -2.9834 -1.8507 -0.4346 -2.036 0.9366 0.7374 -3.5672 3.3912 3.1297 -4.4984 -5.1133 5.3279 -6.2874 7.7348 7.3783 7.3599 1.9299 -0.3629 1.4357 -0.843 -0.626 -1.3226 0.4818 -0.5567 -0.4227 -1.7202 0.6716 -0.5912 0.5964 -1.6555 0.7364 -0.4272 0.2526 1.2414 0.7682 0.4141 -1.5973 -1.4547 0.2763 -1.4691 -2.3205 1.3229 0.7301 0.4083 -2.6835 1.586 -1.3774 -2.5704 1.7223 0.7758 0.1393 -1.2544 1.9252 1.3213 -0.2598 -0.073 0.0989 -0.2107 0.2901 1.1607 -0.2216 1.0695 1.937 -0.2182 0.295 -0.3777 -0.0558 -1.0725 0.924 -0.3753 -0.0532 -0.2129 -1.7595 -1.0386 -0.0624 -0.1167 1.7262 -0.8835 -0.7075 2.0808 0.6107 1.355 2.2263 2.8667 -0.5025 0.0644 -1.6136 -0.5002 0.0761 1.9901 -2.8253 -0.333 -1.5277 -0.0287 0.7082 -1.0686 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0430BD100000000D Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.7443 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10291535 26 18333456426393239057 10366900 7 16200433559068362706 10763959 59 18261115197215778988 11089746 13 17917991694198686360 11315181 36 14620794912042060723 11405975 8 14779560040306718972 117890 112 18113336405734874292 12236239 1 17632858611799863694 13073987 5 17894633617628160323 13288520 33 12103845661942751859 13631057 29 17844801676215119527 13862211 1 9655583989646495292 1420 363 12103845669873290581 14251718 22 14405188374300812686 14251757 5 16414335944470910815 14251764 18 14490479698353209539 14251764 30 11240001156955649056 14350574 20 10592043557513383050 14528608 73 17704067412989008584 15183329 4 18334851701747004512 15238133 3 16225771796050789574 15716309 27 9367345942060629149 15880784 105 9367049074580415429 16079462 125 18260542342540044124 17093844 174 16226044526342177241 17780758 139 12035447234080654525 17834072 33 17060621114013415094 17870717 6 14692567711584038613 18186145 218 18186522073381736499 18222031 100 14692564403567963147 18335252 98 18411423930296733179 18681886 176 16271916143053039370 18927931 339 12967131627438322045 19489759 90 17313385660110804483 200 152 17775286054032982179 20281389 69 17676204675781306253 20645477 56 17821449054320824543 21054139 6 16487249989173189318 21150785 3 17346593097196860485 21267235 1 14476952424889024503 21709351 56 18338234980630024086 23035841 295 14477244868779802655 23402539 116 18411136948005598607 23402655 69 18201719539716275119 23559900 14 18272930557087628280 2838139 119 18410290315489209052 2916195 48 17967250897322830341 29717793 49 17417818301393935046 300161 21 18335137583344472899 328310 630 18341623645376249816 4072396 5 18335410254434766530 5104073 3 17894635816466845379 5283173 99 18114457873004106076 5385378 56 16516242912749654177 7062679 117 15267345128063644663 7226269 152 16877940533733780365 7495541 125 12319734765656334570 999808 66 10087644822837699908 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 395.76 16.07 1.53 1.28 10.94 0.05 -0.17 -7.19 3.04 0.34 0.02 -2.03 -0.03 0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 826.845 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 222.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 13 25 81 30 59 31 78 36 98 88 79 6 66 43 85 49 29 89 45 80 97 3 42 14 28 73 53 75 17 40 2 41 44 56 15 86 33 35 37 47 71 32 9 18 38 50 74 5 23 34 91 77 16 39 22 57 87 69 51 60 12 27 95 8 92 58 21 84 54 93 26 24 55 20 63 82 62 46 94 4 11 64 52 90 7 67 83 48 96 70 65 19 61 10 68 76 72 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 0.16 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 0.16 19 0.57 2 -0.55 20 0.06 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 5 0.14 6 0.14 8 -0.14 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 6 1 1 acceptor 1 2 donor 1 3 acceptor 1 7 hydrophobe 6 3 9 12 13 17 18 rings 6 8 10 11 14 15 16 rings 20 1 0 1 0 0 0 0 1 3