44568340 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 8 8 8 8 8 8 7 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 2 3 3 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 15 15 15 17 17 18 18 19 19 20 20 20 21 21 21 14 35 14 16 37 16 22 43 22 10 11 28 9 10 12 23 11 13 24 14 25 26 27 16 29 30 15 17 31 32 33 18 34 19 36 20 38 21 22 39 40 41 42 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 8 9 10 12 23 1 1 9 8 13 11 24 2 1 10 7 8 14 25 1 1 20 19 21 22 39 1 1 13 9 15 17 34 18 2 1 18 17 36 19 38 20 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 5.1485 5.107 1.5927 3.2385 -6.5836 -4.6768 2.8111 2.1584 1.3523 3.1283 1.4232 1.3178 -0.0383 4.5509 -0.1346 2.1759 -1.0668 -2.4688 -3.4216 -4.9052 -5.3636 -5.3453 2.6996 1.9197 3.0314 0.8039 1.2025 3.395 0.7591 0.604 0.1933 -1.1427 0.5097 -0.8929 6.0842 -2.7457 2.127 -3.1263 -5.4008 -6.4507 -5.1102 -4.9127 -6.8599 -0.9039 1.3723 -3.3959 -2.4228 -0.9908 -1.9297 1.3422 0.1567 1.4579 0.1571 1.6841 -1.124 1.4792 0.3077 1.9814 -2.3478 1.0702 1.0232 0.5959 0.5038 0.9139 -0.9306 0.2169 2.2778 -0.7216 1.0264 2.7202 2.1261 -1.2034 -1.1331 3.025 1.9354 1.3845 0.6916 -0.8265 1.3439 -4.2148 0.2892 1.147 0.8112 1.9582 0.283 -1.9154 0.2586 0.1436 0.0906 -1.1446 1.0473 0.2565 1.5975 -0.3971 -0.2073 0.7992 1.2971 -0.3919 -0.748 0.3691 -2.1628 -0.5462 0.0203 -0.3407 0.5043 0.2319 -1.1664 0.4891 -1.3513 -0.6755 1.4466 1.9112 1.575 1.3018 0.5484 -1.2226 -2.2155 -2.5792 -2.8175 1.0213 -0.0253 -1.3374 0.0115 1.508 0.9705 -1.261 -1.377 -1.9411 1.2236 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.21 02A80F1400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.0181 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18201995538715406049 114674 6 18408889512148523843 11963148 33 18261104171518525554 12035758 1 18199447988139118120 12107183 9 17339012836834496009 12596602 18 16702019837732016923 12778500 126 17560253431386307915 12892183 10 18059856130090408145 13402501 40 18408324384546183683 13464513 79 18260548939493720848 13533116 47 18201999894455302403 13583140 156 18059847360210379125 13911882 115 18410863156820618394 14252887 29 18335704918601947777 14386348 63 18260548896717997621 14863182 85 18341061769406856262 15342816 4 17458341909893824177 15537594 2 18060421335212396255 1813 80 17676214550269933237 20645477 70 18114186362683506645 21033650 10 16372419052147503093 21197605 99 18197219363342064787 21503847 285 9007056842532019279 21521721 280 18130224969247807496 21623969 137 18411419513951709123 21673915 165 18412826893415196175 22224240 67 18271517697799869504 23402539 116 17530958081798402637 23557571 272 17677328295129502668 23559900 14 18337945783898844137 25222932 49 17603862364251268435 2838139 119 8646185023141711354 3009799 131 8070027775187303060 33824 294 18412824660058446162 338550 245 18336269058498882047 4340502 62 18272932752211541832 465052 167 18114176437150937040 5104073 3 18129381497335893001 9999458 23 18130221657538085752 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 412.55 12.82 2.65 1.29 15.09 2.12 -0.25 3.49 2.71 -1.46 -0.56 -0.03 -0.57 1.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 838.85 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 239.9 Conformer RMSD 7 2010.01.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 15 25 26 23 30 32 17 5 24 27 4 35 10 19 31 28 21 29 6 33 20 34 3 11 13 14 12 2 16 22 9 7 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.65 10 0.33 11 0.27 12 0.06 13 -0.28 14 0.66 15 0.14 16 0.66 17 -0.15 18 -0.15 19 -0.29 2 -0.57 20 0.2 22 0.66 28 0.36 3 -0.65 34 0.15 35 0.5 36 0.15 37 0.5 38 0.15 4 -0.57 43 0.5 5 -0.65 6 -0.57 7 -0.9 9 0.14 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 14 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 3 1 2 14 anion 3 3 4 16 anion 3 5 6 22 anion 5 7 8 9 10 11 rings 22 4 4 0 2 2 0 0 1 1