6607 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 54 55 56 57 8 8 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 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 24 25 25 25 10 54 23 4 5 11 26 8 10 16 6 12 27 7 9 28 15 17 18 9 29 30 31 32 13 22 13 33 34 14 35 36 37 38 15 21 39 20 40 41 42 19 43 44 45 46 47 23 48 49 23 50 51 52 53 24 25 55 56 57 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 3 4 11 5 26 2 1 4 3 10 8 16 2 1 5 3 6 12 27 1 1 6 5 7 9 28 1 1 7 6 17 15 18 2 1 10 1 13 4 22 2 1 14 12 15 21 39 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 52 53 54 55 56 57 4.7651 -5.7541 1.5074 2.3171 0.0301 -0.6157 -2.1542 1.7077 0.2062 3.7496 2.349 -0.7295 3.808 -2.2093 -2.8702 2.3036 -2.7291 -2.4036 -4.245 -4.017 -2.8761 3.9902 -4.7386 4.1854 4.4231 1.5201 -0.0364 -0.5411 1.8105 2.2368 0.0814 -0.1713 2.1898 2.1093 -0.2724 -0.639 4.3144 4.3599 -2.26 2.8666 1.297 2.7577 -2.3385 -2.3971 -2.0705 -3.4694 -1.8832 -4.5655 -4.704 -4.5133 -3.9099 -2.8755 -2.3438 5.6187 3.5562 5.2902 4.612 0.0035 1.3372 -0.8219 -0.0843 -1.0062 0.3926 0.3097 1.318 1.252 -0.1622 -2.0626 -1.7653 -1.6044 -1.9444 -0.5892 -0.8039 1.7573 -0.2754 1.8098 -0.2251 -2.8311 0.8105 1.019 1.6016 2.5646 -0.2188 -1.599 0.917 1.9081 1.872 0.8743 2.2805 -2.4306 -2.8812 -2.7526 -1.2359 -2.2886 -1.658 -2.5143 -0.2233 -0.9365 -1.7989 2.2789 2.3342 0.4103 -0.465 -1.2252 2.8508 1.4139 -0.8446 -3.0685 -2.3511 -3.7843 -0.2263 3.2184 3.1927 2.0516 1.2696 -1.1439 -0.1892 0.8994 0.183 0.4095 0.7501 1.0746 1.4101 0.2894 -0.4803 -0.912 -0.2771 -0.5484 -0.282 2.2804 0.7054 2.1597 0.6497 -0.8861 -1.611 -0.7947 -0.5283 -1.6768 -2.751 -1.1112 1.1016 -0.5573 0.1565 1.8593 2.4295 1.4178 -1.4992 0.2076 -1.0529 -1.8701 0.4149 -1.2234 0.3895 3.0207 2.6842 2.2392 -0.1798 1.5768 2.9459 2.3329 2.3151 0.5305 1.5608 -1.6237 -1.338 -2.5958 -1.7067 0.8638 -2.8858 -2.526 -3.6988 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000019CF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 78.6776 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16343695538947593563 10369192 42 16446473617300210308 10498660 4 18201440315397262520 10759866 29 18410862057483116070 11089746 13 17167858642995989584 12011746 2 17846492608511197671 12236239 1 18261664931222261130 12553582 1 17917725607583401968 12616971 3 17895185619446024126 12788726 201 18045778159260319235 13224815 77 18340491152978976818 13583140 156 17530970142145405625 13690498 29 17843409736879266119 14251764 38 17750510676841592549 14790565 3 17844257216116811729 15196674 1 18060132098818519611 15475509 35 10951754284067104565 16752209 62 18059851719205993937 16945 1 18131068255246461515 17349148 13 17275380980735821035 17980427 23 18262500607763063888 1813 80 17681541551358693562 18186145 218 16660652864504783050 19862831 5 17775563139458027899 200 152 16343691124253644673 20511986 3 18335685166237179508 20645477 70 14979959160005204116 21033650 10 16557646143684527560 21069387 34 13182748043313979660 21344244 181 16128369411653471671 21503847 285 17894638028601511140 21864079 5 18188503474696534260 22122407 14 17459193993284077301 22182313 1 17274538861966081234 22393880 68 18129947917776077660 22849339 104 17916875736972550567 22907989 373 17987808526283138661 23227448 37 17603876636511780637 23557571 272 16987986344827105255 23559900 14 17775272877046983602 23569914 2 16012364393277189701 268830 7 17312813909647996428 2838139 119 17025130970803560117 3004659 81 18269835329082431566 34934 24 18201424874990112962 46194498 28 16913980489557677924 474 4 17822016453770745852 5104073 3 16081370790834233856 57724786 102 18115883926853209165 6034566 193 17244167108328283188 633830 44 17822015324078308898 7237137 82 18270680995347387127 9709674 26 17702646882847604419 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 502.75 10.42 2.52 1.99 1.28 0.52 -0.15 -4.57 -4.26 0.34 -1.33 -1.51 -0.67 -2.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1071.37 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 277.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.68 10 0.48 14 0.14 15 -0.28 19 0.06 2 -0.57 20 -0.14 22 -0.2 23 0.49 24 -0.2 25 0.2 50 0.15 54 0.4 7 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 5 3 4 10 11 13 rings 6 3 4 5 6 8 9 rings 6 5 6 7 12 14 15 rings 6 7 15 17 19 20 23 rings 25 7 7 0 0 0 0 0 1 5