1399659 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 58 59 60 35 16 8 8 8 8 7 7 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 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 2 2 3 4 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 30 31 32 32 33 33 34 34 35 35 36 5 6 9 28 17 20 10 11 14 12 13 15 16 47 12 37 38 13 39 40 41 42 43 44 16 17 18 45 46 20 19 22 23 21 24 21 25 29 48 30 49 26 50 27 51 27 52 53 32 33 31 54 31 55 56 34 57 35 58 36 59 36 60 1 2 2 1 1 2 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 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 2 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 55 56 57 58 59 60 -5.3046 1.057 2.8848 3.7577 1.5612 1.5724 0.6989 -2.0399 1.127 -0.2945 0.347 -1.6704 -1.0428 1.9341 -3.3711 2.2135 3.0786 -4.4257 4.4577 3.5711 4.6965 -5.0735 -4.7354 5.5373 6.0092 6.8451 7.0806 -0.694 -6.0505 -5.7125 -6.3701 -1.3675 -1.3569 -2.7484 -2.738 -3.4336 -0.0278 -0.3358 0.361 1.0628 -2.3459 -1.6885 -1.0127 -1.3111 -3.6308 -3.4029 0.223 -4.8311 -4.2416 5.382 6.217 7.6805 8.0991 -6.5623 -5.9632 -7.1312 -0.8531 -0.8315 -3.276 -3.2564 3.38 2.6247 -2.9727 2.0006 3.7237 2.3992 -1.4481 -1.8869 1.1899 -1.5732 -2.114 -1.1401 -1.6695 -0.9098 -1.4942 0.3256 -1.8303 -1.7613 -1.3423 0.8593 -0.047 -2.9886 -0.7766 -2.1947 0.3984 -1.7488 -0.4547 2.8327 -3.2362 -1.0242 -2.254 3.5477 2.2763 3.7115 2.4402 3.1578 -1.0191 -2.6275 -3.2018 -1.8726 -1.3584 -0.0615 -0.6152 -2.251 -2.0561 -0.437 0.7308 -3.7615 0.1905 -3.2087 1.4034 -2.412 -0.1097 -4.1939 -0.2582 -2.4466 3.9792 1.7194 4.2717 2.0055 -0.6182 -0.1182 -0.628 1.1333 0.6834 -1.4554 -0.1502 -0.8053 0.7701 0.9156 -1.4037 0.4057 -1.8635 0.0658 -1.2652 0.5024 -0.2231 -0.2243 -0.0108 0.7302 0.4487 -0.2073 0.7033 -0.2748 0.6448 -0.0786 0.3804 -0.2555 0.757 1.6675 1.6943 0.7191 -1.3352 0.6105 -1.4437 -0.4708 1.8228 1.2224 -1.2608 -2.1994 1.237 0.2279 -2.1605 -2.7539 -2.1726 -1.5567 0.8987 -0.9312 0.6886 -0.6335 1.0019 -0.2841 0.5324 0.7782 2.3954 2.4447 1.572 -2.1037 1.3781 -2.2944 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00155B6B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.0987 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.017 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18261123945230724315 11135609 12 18408041809920708105 11170278 141 18189635950921162995 11828422 8 13970353383063169963 12107698 1 18334858333144880546 12156800 1 18196117493613122901 12166972 35 17603868939904064726 12293681 4 18261115222210337219 12422481 6 18343026609955507633 13383668 254 15625640788328496730 13811026 1 18410569587590262793 14849402 71 18194970870494201432 14955137 171 18194403514200006259 15021287 119 18271806890907294151 15064986 96 17846511322475387343 15276724 80 18339923830991785500 15721738 202 17676494989980021742 16993438 75 18337673002082945089 18608769 82 18409449159139673424 20721686 56 18338228362881830327 21133410 90 17346309410745165929 21236236 1 18411132498741350332 21360443 126 18262232201385664396 21927370 108 17968099707520157790 23576562 1 18263097565531578548 244849 19 17631143403941745208 24771293 8 17772457131580518578 2747138 104 18335145331856125194 350125 39 18342458140795017928 4073 2 18338794507753336872 4144715 1 18117564148688821035 469060 322 16878225259958211559 484989 97 18412829054453418858 513202 73 18408323285202984275 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 712.23 15.69 5.36 1.36 8.51 3.68 -0.17 -10.21 4.4 -7.12 -0.2 -1.28 -0.17 2.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1537.978 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 396.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 69 54 63 36 18 23 72 55 61 17 31 47 27 45 21 57 30 64 24 56 14 53 50 48 29 41 73 2 32 40 42 15 37 65 13 60 43 34 71 51 46 11 66 25 22 35 44 33 6 4 49 52 39 28 67 12 70 38 10 3 7 68 8 58 16 20 19 26 5 62 9 59 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.11 10 0.37 11 0.37 12 0.27 13 0.27 14 0.11 15 0.41 16 0.21 17 0.47 18 -0.14 19 0.09 2 1.45 20 0.47 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.01 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.11 4 -0.57 47 0.42 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.15 7 -0.84 8 -0.81 9 -0.75 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 9 donor 6 14 16 17 19 20 21 rings 6 18 22 23 29 30 31 rings 6 19 21 24 25 26 27 rings 6 28 32 33 34 35 36 rings 6 7 8 10 11 12 13 rings 36 0 0 0 0 0 0 0 1 3