70387879 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 8 8 8 8 8 7 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 2 2 3 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 15 16 17 18 18 19 20 20 20 21 21 21 22 22 22 10 36 13 20 14 21 15 22 12 9 12 31 8 9 23 24 10 25 26 27 28 29 30 16 17 18 19 14 15 16 17 32 33 19 34 35 37 38 39 40 41 42 43 44 45 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 18 11 34 19 12 35 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 41 42 43 44 45 6.7607 -4.9472 -4.6266 -2.7259 2.7289 3.5738 5.8038 5.8896 4.9318 6.7321 -1.1541 2.5779 -3.702 -3.5446 -2.5857 -2.2705 -1.3117 0.1918 1.2646 -5.4215 -5.2572 -2.9081 5.4029 6.8111 6.3141 4.8904 4.9374 5.3268 6.3048 7.7592 3.3499 -2.1591 -0.4654 0.2745 1.2254 7.3037 -4.7702 -5.4825 -6.4236 -6.1055 -5.6285 -4.56 -3.0125 -2.0391 -3.8159 2.7889 1.0364 -1.6351 2.5745 -2.4855 -0.7788 -0.6885 0.838 -1.2429 1.37 -0.6536 -1.444 0.4813 -0.8643 1.2594 -1.4316 0.692 -1.253 -0.7446 1.6155 -2.3176 2.8835 -1.0138 -1.1124 1.1786 1.2861 -2.3378 -0.9398 1.0779 0.9968 0.0821 -2.4821 1.3356 -2.1764 0.1575 3.0998 2.4366 0.86 2.0142 -2.881 -1.6037 -3.0191 3.9676 2.5616 2.4084 -1.0623 -0.0914 -0.7494 0.5162 -0.293 1.0414 -0.0048 0.0197 1.1172 -1.1316 -0.1683 0.3372 -0.1164 -0.4483 0.1898 -0.4744 0.1639 -0.1969 0.4272 -1.305 0.3327 1.8968 -0.9729 0.0852 0.9723 -0.0406 1.0785 2.0927 -2.0962 -1.0687 1.5323 -0.7345 0.3874 -0.7652 1.0266 -1.8066 -1.6205 -2.0946 -1.1251 -0.0655 1.0747 0.8017 1.9942 2.4794 2.2817 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043208A700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.4942 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.608 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17631713986284029467 10595046 47 18409446982002808306 10670039 82 18272093760763478320 10906281 52 17987802878928885549 10912923 1 18261106336413319874 11101153 10 18335986470851373980 12107183 9 17547849651371452010 12236239 1 18259700095221803622 12390115 104 17345480280224950321 12596602 18 18040150712703928410 14251732 16 18186802530066355354 14528608 73 18408886252853102846 15183329 4 18342464712659424852 15961568 22 18334860507131906596 17844677 252 18341337712814108642 21796203 349 17907039596551669307 2297311 6 17989208169940767683 23272321 79 18334575758978412190 23559900 14 18271792528388385321 245318 6 17533516757727209428 335352 9 18341603842637334895 34797466 226 18130800005275850150 5104073 3 18199742540653649786 543368 44 18408887369233675180 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 418.42 17.25 2.97 1.14 23.89 1.3 0.2 5.84 -4.1 -0.98 0.33 0.02 0.68 -2.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 842.8 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 15 9 18 8 16 6 17 11 19 4 10 7 14 13 1 12 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.68 10 0.28 11 0.03 12 0.62 13 0.08 14 0.08 15 0.08 16 -0.15 17 -0.15 18 -0.18 19 -0.14 2 -0.36 20 0.28 21 0.28 22 0.28 3 -0.36 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 4 -0.36 5 -0.57 6 -0.73 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 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 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 6 11 13 14 15 16 17 rings 22 0 0 0 1 0 1 0 1 2