5281051 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 8 8 8 8 8 8 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 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 27 28 29 30 31 32 33 34 35 36 37 37 37 38 38 38 25 26 27 49 28 50 29 51 30 52 31 53 32 54 10 11 13 12 14 15 19 16 20 17 21 18 22 16 23 24 18 27 28 25 29 26 30 25 31 26 32 33 37 34 38 35 36 33 34 35 36 39 40 41 42 43 44 45 46 47 48 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 1 2 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 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 -4.8047 4.8048 -1.0791 1.0791 -4.914 4.914 -4.9141 4.9141 -0.7082 0.7082 -1.411 1.4111 -1.4111 1.411 -0.7136 0.7137 -0.7137 0.7136 -2.8249 2.8249 -2.8249 2.8248 -1.4849 1.4849 -3.5809 3.5808 -1.485 1.4849 -3.5528 3.5529 -3.5529 3.5529 -2.877 2.877 -2.8771 2.877 -1.0692 1.0692 -3.4491 3.4491 -3.4379 3.4598 -1.0545 -0.3247 -1.8762 0.3248 1.8762 1.0545 -0.4477 1.795 -5.2081 5.208 -5.301 5.3009 -0.0037 -0.0036 -4.961 -4.9609 2.5124 2.5124 -2.5201 -2.52 -0.0037 -0.0037 1.2316 1.2315 -1.2389 -1.2389 2.4678 2.4678 -2.4751 -2.4752 1.263 1.2629 -1.2704 -1.2704 3.6616 3.6616 -0.0036 -0.0037 -3.669 -3.6691 2.4562 2.4561 -2.4636 -2.4636 3.6588 3.6588 -3.6662 -3.6663 5.0241 5.0241 4.5848 4.5848 -4.5986 -4.5853 5.8144 4.9792 5.4222 4.9792 5.4222 5.8143 -4.9977 -5.603 3.4392 3.4391 -1.6347 -1.6347 0.0079 -0.0053 0.1188 -0.1211 0.0261 -0.0253 0.0148 -0.0136 0.0014 -0.0014 0.0027 -0.0028 0.0026 -0.0027 0.0012 -0.0018 0.0009 -0.0016 0.0056 -0.0052 0.0057 -0.0049 0.0029 -0.0038 0.0073 -0.0059 0.0019 -0.0026 0.0069 -0.0071 0.0068 -0.0063 0.0055 -0.0064 0.0048 -0.0051 -0.4771 0.4761 -0.0187 0.0176 0.0232 -0.0255 0.2801 -1.2786 -1.123 1.2776 1.122 -0.2811 0.8573 0.0163 0.0295 -0.0291 0.074 -0.0744 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050951B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 245.4083 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18410856563940928067 10675989 125 18337092507135404735 10967382 1 18410575080378674114 1100329 8 18266741285664594312 11513181 2 18202284740169653150 13140716 1 18338798905482901568 1361 2 17833829365981118001 138480 1 17689998933835696288 144659 178 17112704692021484654 14790565 3 17545608215482169073 15320467 1 18122344850250588677 15927050 60 18412547608528707533 19591789 44 18410576184174719685 19930381 70 17977663443920088811 20764821 26 18337673005570810252 20775438 99 17764256904856778613 23559900 14 18340762625129660408 350125 39 18410296916811186195 3882209 13 17906408325693483911 463206 1 18337395924398494792 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 735.07 8.21 8.07 0.61 0.42 0 0 0 0 -0.5 0 0.09 0 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1781.125 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 355 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 38 1 -0.57 19 0.09 2 -0.57 20 0.09 21 0.09 22 0.09 23 -0.14 24 -0.14 25 0.4 26 0.4 27 0.08 28 0.08 29 0.08 3 -0.53 30 0.08 31 0.08 32 0.08 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.14 38 0.14 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 49 0.45 5 -0.53 50 0.45 51 0.45 52 0.45 53 0.45 54 0.45 6 -0.53 7 -0.53 8 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 6 10 12 14 20 22 26 rings 6 11 15 19 23 29 33 rings 6 12 16 20 24 30 34 rings 6 13 17 21 27 31 35 rings 6 14 18 22 28 32 36 rings 6 9 10 11 12 15 16 rings 6 9 10 13 14 17 18 rings 6 9 11 13 19 21 25 rings 38 0 0 0 0 0 0 0 1 986