44263562 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 17 17 16 8 8 8 8 7 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 1 1 1 1 1 1 1 1 1 2 3 3 3 3 6 6 7 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 19 19 20 20 22 22 23 23 24 24 25 25 26 27 27 29 29 30 30 31 32 32 32 26 28 4 5 8 20 21 52 21 11 16 10 12 13 33 11 34 35 17 36 14 37 38 15 39 40 15 41 42 43 44 18 19 45 18 46 21 22 23 24 25 26 47 27 48 29 49 30 50 28 28 51 31 53 31 54 32 55 56 57 1 1 2 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 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 11 8 17 10 36 2 1 16 8 19 18 45 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 -4.6313 -6.5852 0.6681 -0.4763 1.7182 -1.7419 -1.2081 0.1283 2.51 1.25 1.1475 2.6652 3.7916 4.1416 4.865 -0.8528 0.6119 -0.4731 -2.2878 1.4184 -1.1613 -2.7689 -3.1304 2.7675 0.6617 -4.0928 -4.4542 -4.9355 3.36 1.2542 2.6034 3.237 2.5141 0.3697 1.2471 2.104 2.4315 2.0129 4.0365 3.7254 4.5294 4.284 5.3452 5.6479 -0.678 1.0752 -2.1141 -2.7703 3.3797 -0.3869 -5.0969 -2.2169 4.4128 0.6554 3.6469 2.5111 4.0463 3.004 0.505 -0.6664 -1.1684 0.0677 -1.3174 0.6759 0.234 3.1068 2.4157 0.9948 4.5266 2.435 4.8452 3.4982 -0.4178 0.9404 0.167 -0.1695 -2.039 -0.0958 1.1358 -1.2466 -1.9894 -3.1726 1.3642 -1.0181 0.2872 -3.0733 -4.2564 -4.2068 -5.366 3.1453 3.0034 2.4115 0.4728 4.5684 5.2399 1.5241 2.1782 5.4884 5.3755 3.3696 3.4292 -1.4895 1.4385 1.978 -2.2691 -1.1214 -3.2417 -1.8693 -1.5243 -3.0239 -5.1356 -6.0646 -5.8989 -5.0375 0.5826 1.2224 1.8755 2.6115 2.5551 -2.9441 -3.9301 0.5366 -0.2242 0.2669 -0.2626 0.3118 0.2585 0.0967 0.0504 -0.4054 -1.6581 -1.7277 0.0021 1.0538 -2.9813 0.1029 0.277 0.7028 0.7566 0.4782 0.6526 0.7531 0.0548 0.1084 -0.2425 -0.9345 -1.3218 -0.0266 1.3643 -0.243 1.3829 -0.2015 -0.2954 1.3229 0.8931 -0.8519 -0.9266 0.8123 -0.4841 -2.4983 -0.1086 0.2026 0.9299 1.0313 0.8631 -3.777 -0.2105 -0.1138 -0.1983 -1.558 -1.5954 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A3688A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.5835 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.745 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11399939 17 18060698395290755551 11552529 35 17255957300562546244 11578080 2 17531790378094669997 11582403 64 17773044261171486244 11763715 3 17618254722440494766 12156800 1 16908085620999962828 12160290 23 17108157623045851272 12422481 6 17459461324558136600 12788726 201 16967160121296332818 12930653 34 18264498467170863779 133893 2 18054754417596280230 14790565 3 18266461082357529824 14955137 171 17975997366424860683 15664445 248 18199201589817824830 15775530 1 17751616793817358885 15927050 60 18196660803013726446 17980427 23 17485082990949894481 17980427 26 18341331175324992357 19319366 153 18200876291507274001 20600515 1 17480311063055979641 21120745 212 17546465388102180278 21756936 100 18052815046589153312 22182313 1 16879043352522933813 23419403 2 17895741903472942006 23559900 14 18265612088024663507 27425 322 18053953024002009285 38695281 34 18266741462153879730 392239 28 17682974537068630657 394222 165 17916887771196236099 4516262 110 18410572933724013253 5080951 261 17251147989579495504 59755656 520 18047186633908363196 6287921 2 18411128147691910827 9981440 41 18120381105620387289 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 637.68 9.48 6.77 2.31 12.25 0.74 -2.14 -5.47 3.09 -13.77 0.16 0.99 0.5 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1341.486 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 361.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 11 9 27 21 35 6 14 20 3 30 34 26 31 28 19 23 10 33 7 16 8 22 13 5 25 17 4 36 12 2 32 18 24 15 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.18 11 0.49 16 0.64 17 -0.29 18 -0.12 19 -0.14 2 -0.18 20 -0.01 21 0.71 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 0.18 29 -0.15 3 1.45 30 -0.15 31 -0.14 32 0.14 4 -0.65 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.5 53 0.15 54 0.15 6 -0.65 7 -0.57 8 -0.85 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 6 7 21 anion 5 8 11 16 17 18 rings 5 9 12 13 14 15 rings 6 19 22 23 26 27 28 rings 6 20 24 25 29 30 31 rings 32 2 2 0 0 0 0 0 1 1