58618681 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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 12 12 13 13 13 14 14 14 7 8 11 12 27 15 28 15 7 9 11 10 16 9 13 14 15 17 11 12 18 19 20 21 22 23 24 25 26 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 6 10 16 1 1 9 6 15 8 17 2 1 10 7 11 12 18 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 0.2095 1.1887 4.2958 -3.0403 -1.8324 0.227 1.0576 -1.4449 -1.1303 2.2025 1.1981 3.4585 -1.9777 -2.4018 -2.0105 1.1923 -1.153 2.4722 4.017 3.2459 -2.0788 -1.3281 -2.9731 -2.5723 -3.3771 -2.0226 3.8192 -3.6302 2.1048 -2.1209 0.7732 -1.5829 -1.4465 -0.4275 0.7391 1.2841 -0.2204 0.0437 -1.0994 -0.3662 1.6941 1.761 -1.1363 0.8784 -0.5335 0.5251 -1.1137 -0.7821 2.783 1.3568 1.2707 2.8425 1.271 1.5318 1.4161 -2.186 -0.4477 -1.2193 0.5595 -0.32 1.6083 0.1138 0.4268 -0.2054 -0.3493 -0.3226 -0.5705 0.4119 1.1743 -1.2995 0.4398 1.5036 -1.4023 -1.2747 -0.16 1.4021 1.2569 1.9896 1.3514 -1.2443 -1.2002 -2.3022 1.112 0.1805 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 037E733900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.5613 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 49.46 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18409728439615020368 12138202 97 18262508187551835109 12382932 28 18339647732955186528 12491281 212 17130140901764917329 12524768 44 18124321505900993316 12532896 13 18042965359713299885 13024252 1 15719396109788442561 13380535 21 18127427665120463422 13380535 76 18267293240654751292 13544592 271 18341317921193241524 14115302 16 16805608126477239675 14614273 12 18261108539388319797 15219456 202 18270967834469387110 15490181 7 17757272578899140737 15852999 172 18192695770361434310 16945 1 18199208336710020199 18380122 1 18341623624090960070 18534176 82 18261106340133130948 200 152 17917699228247515709 20201158 50 18411416224307408367 20525323 117 18412548703776951339 20588541 1 18268144271218593940 20871998 184 18413387648355142076 21061003 4 18059583524168052560 21501502 16 18340769217640962378 22802520 49 18055085263105877182 2334 1 18339369577919766742 23388829 49 18269836591338170860 23402539 116 18335408110813653463 23419403 2 15333441324595777991 23557571 272 18409175389613801812 23559900 14 18265321817087065626 2748010 2 18269005201713235030 6333449 129 18340484482620413828 81228 2 18261692388863599905 8809292 202 18264493880024673394 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 284.08 4.93 2.25 1.15 4.11 0 0.09 0.16 0.63 -1.23 -0.24 -0.49 -0.05 0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 578.531 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 168.4 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 11 9 10 5 7 2 8 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.45 10 0.05 11 0.58 12 0.28 15 0.66 2 -0.57 27 0.4 28 0.5 3 -0.68 4 -0.65 5 -0.57 6 -0.59 7 0.44 8 0.23 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 15 anion 3 8 13 14 hydrophobe 4 6 7 10 11 rings 7 1 6 7 8 9 10 11 rings 15 3 2 1 0 0 0 0 1 2