46913222 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 52 53 8 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 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 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 12 5 10 11 6 12 34 11 15 6 7 31 32 33 8 9 13 35 14 36 15 37 38 16 17 39 17 40 41 18 19 42 21 43 22 44 21 22 23 45 46 24 47 25 48 26 27 28 49 29 50 30 51 30 52 53 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 5 2 6 7 31 3 1 23 20 47 24 48 25 2 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 52 53 1.5638 3.8929 1.6818 4.3501 3.8722 3.1115 5.2725 5.8352 5.9912 3.2944 4.5142 0.9914 7.1166 7.2724 3.5905 -0.445 7.8352 -1.1614 -1.1061 -3.2002 -2.539 -2.4838 -4.6555 -5.3919 -6.8256 -7.6155 -7.4105 -8.9906 -8.7853 -9.5754 3.3003 3.4352 3.2694 1.1898 5.2863 5.5916 2.7296 5.0649 7.555 7.834 3.2949 8.8333 -0.692 -0.5653 -3.0599 -2.9817 -5.1172 -4.9139 -7.2101 -6.8113 -9.6071 -9.241 -10.6461 -1.668 -0.9601 0.6054 -3.1325 0.507 0.7349 1.1096 1.5549 1.2157 -1.4982 -1.9791 -0.603 2.106 1.7668 -2.8396 -0.5748 2.212 0.6039 -1.7272 -0.5224 0.6301 -1.7009 -0.4951 0.6219 0.6475 -0.4407 1.7604 -0.4162 1.7851 0.6967 0.9961 0.0381 1.7559 1.4374 1.4765 0.8644 -0.9049 -1.8271 2.452 1.8459 -3.6095 2.6401 1.5129 -2.6541 1.5614 -2.6082 -1.4784 1.5973 -1.3193 2.6178 -1.2611 2.6515 0.7164 1.3973 -0.6127 0.9561 -0.5545 -0.1995 1.1237 -0.2057 -1.4018 0.985 -1.7171 0.0542 1.1056 -1.4074 0.9797 -1.6596 0.8796 -0.2166 1.0875 0.4547 0.4456 0.8706 0.2378 0.2162 0.0064 -0.2372 0.1332 -0.8412 -0.1004 -1.0749 -0.7046 -1.0021 1.905 1.49 0.6485 -2.3365 1.9312 -2.4223 0.9722 -2.3388 1.906 -2.3573 -0.2209 1.4522 0.282 1.0721 -0.0956 0.1918 -0.0212 0.6263 -1.1383 0.1924 -1.5452 -0.8855 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CBD6C600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.0481 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 13398634965690772817 10533779 47 12540967457226540825 10835480 77 18412547621508489907 11135609 127 18269550710295655576 11408170 132 18270124513135269468 11409948 41 17131287753582228774 11456790 92 12685090384795651463 11475781 23 17894356574672622523 11607047 74 11743545640676403842 12592606 108 12535626090205567349 12838862 33 17846773040602218016 13150687 139 17703805743077249862 13673619 4 10087650286516005610 14040221 8 18115315462878659164 14117953 113 18411146857519102644 14118638 360 17917718967521959209 14251757 52 18040433287366183793 14512766 119 18189894202968402389 15183329 4 16702301248584638223 15840311 113 17167858656656215496 1818759 1 13901908943010806149 18335252 98 18340494464757874019 20157964 124 18342178847429877382 20721686 124 18335139796244985402 21150785 3 17561082523135739817 21781055 127 15430602736686329266 21792934 111 11674872317089506879 22224240 67 14923940163741208505 22899556 105 8212216675223055656 23559900 14 17917426596376580320 23576562 1 17559381656363553141 24771293 8 17603586348604895013 24771750 20 17903930189957056341 25269216 80 17916855954928425583 27425 322 17895198852061421826 3178227 256 10953454142171186072 4073 2 17749390373994217115 445580 126 17603300466517172688 45377200 153 14979665659447145901 5265222 85 18407477765943025707 57359948 33 18333734589622941900 9953998 17 14634868674258660273 9962374 69 10809348883811643112 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 596.57 29.84 2.63 1.38 46.72 1.23 -0.25 -19.43 -9.2 -4.74 -0.94 -1.56 0.06 1.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1296.356 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 326.1 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 2 27 50 16 26 36 3 48 34 52 5 45 37 19 51 23 31 29 47 30 25 15 32 40 39 44 18 22 35 49 14 46 43 4 41 13 6 24 21 20 33 11 42 10 8 17 12 38 28 7 9 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.57 10 -0.3 11 0.04 12 0.54 13 -0.15 14 -0.15 15 0.08 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 0.05 20 0.03 21 -0.15 22 -0.15 23 -0.18 24 -0.18 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.73 30 -0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.4 50 0.15 51 0.15 52 0.15 53 0.15 6 0.3 7 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 3 donor 3 2 4 11 cation 5 2 4 10 11 15 rings 6 16 18 19 20 21 22 rings 6 25 26 27 28 29 30 rings 6 7 8 9 13 14 17 rings 30 1 0 1 1 1 0 0 1 2