44237404 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 16 9 9 9 9 9 9 8 8 8 7 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 2 3 4 5 6 7 8 8 11 11 12 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 24 24 27 27 28 28 29 30 9 10 11 21 25 25 25 26 26 26 17 49 24 44 13 14 15 16 18 19 31 32 33 34 35 36 37 38 39 20 25 26 22 40 23 41 27 28 22 23 42 43 29 30 29 45 30 46 47 48 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 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 2.5238 -2.4073 -1.9316 -3.9427 -4.9488 -4.1719 -5.5308 -3.8084 3.6018 2.2081 1.1049 3.7686 3.4543 4.469 2.4574 4.6954 -3.289 2.6281 3.9952 -2.1427 2.884 2.3428 3.71 0.0004 -2.892 -4.4945 -1.5379 -1.6756 -0.4664 -0.6042 4.7359 5.3909 3.833 1.7792 1.9183 2.6566 4.2492 5.6716 4.8872 2.1948 4.6409 1.7043 4.1355 1.259 -1.8699 -2.1209 -0.0002 -0.28 -3.2125 3.0474 -2.1301 -2.0687 -2.5878 1.2152 -0.2499 -0.8775 -0.0644 3.7691 3.3778 3.1948 -2.8868 -1.3842 -3.3481 -3.6822 -3.2633 -0.2901 -0.9031 -0.5022 0.6179 1.3418 0.4598 0.8609 2.3179 -1.783 -0.0528 0.5955 1.4903 1.4454 2.3404 -4.4102 -2.7806 -3.2208 -3.5618 -3.3569 -4.7555 -3.0061 -2.7701 -4.3433 -1.5678 -0.8224 0.8097 1.5287 3.384 -0.0761 1.5454 1.4171 3.0297 -0.5005 -0.2372 0.8416 -1.2829 -0.6396 0.4231 1.8408 0.2636 -1.7259 0.4287 -1.6215 0.7291 0.111 0.0224 -1.1853 0.2905 1.2892 -0.3918 -0.9932 0.9579 -0.1001 -0.1382 -1.0737 0.8776 0.4472 -0.3724 0.5447 1.1567 -1.0832 1.4305 -0.8095 -1.134 -1.3592 -2.0683 -0.5615 1.1882 0.3916 2.257 1.2137 1.3063 -1.7349 1.7679 -1.8793 1.6214 1.7282 1.9417 -2.0718 2.4119 -1.5828 -2.3595 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02A3025C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 77.8248 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 18265626376912216098 11135926 11 18338229475031011972 12107183 9 18198635337087489121 12422481 6 18050029722180737505 12553582 1 18268155262340519934 12633257 1 18201727206248885255 13004483 165 18266451006400643808 13122387 1 18050849124162118166 13533116 47 18270962466261212571 138480 1 18410855447781427528 13965767 371 11671486834856103058 14114206 34 17098074728005092024 14117953 113 17983581805954058415 14659021 117 17759795954302239938 14790565 3 17906173206852726036 14863182 85 18264207084053598636 14866123 147 17835240047968754057 15250474 111 18127684040498622783 17138139 8 16980386679337585502 17818456 19 18058180435905162249 1813 80 17603585283326898669 20511986 3 17774147015678970549 20775530 9 18266455408884696366 21421861 104 18341061773612516360 21796203 349 18049196352411834610 23559900 14 18411412891349359610 3027735 51 16897911771236524276 345986 75 17988932132493043689 3680242 22 18341339907320591235 392239 28 17630580471579350792 460360 51 18338245886043189953 46194498 28 17821730580209603788 463206 1 18335704901422403714 5265222 85 16322895739142770982 5309563 4 18266742381166500682 56633871 153 18271811160067798127 613672 6 18123168140179653974 6433294 58 18338232781754643094 6823239 73 17630913605963956668 7097593 13 18413385440968876886 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 555 10.52 4.89 1.39 5.06 0.81 0.03 -8.17 -1.13 -5.72 0.36 0.1 0.01 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1176.953 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 316.2 Conformer RMSD 7 2010.05.05 0.8 Diverse Conformer ID List 6 2012.02.08 1 72 51 45 26 16 17 78 83 56 108 28 85 27 99 103 94 32 81 59 21 44 102 76 40 71 47 36 105 106 100 33 73 98 54 84 61 5 24 29 95 112 22 10 57 30 70 111 109 4 48 37 65 110 18 41 6 87 2 62 13 63 55 15 38 79 101 67 90 9 50 75 53 35 64 42 107 58 49 14 68 60 80 91 3 82 8 46 7 52 39 88 93 74 12 86 19 77 11 69 96 31 20 92 97 23 66 34 43 25 89 104 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 1.45 10 -0.65 11 -0.76 12 0.14 13 -0.14 17 0.42 18 -0.15 19 -0.15 2 -0.34 20 -0.14 21 -0.01 22 -0.15 23 -0.15 24 0.2 25 1.02 26 1.02 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.42 45 0.15 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.34 6 -0.34 7 -0.34 8 -0.68 9 -0.65 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 10 acceptor 1 11 donor 1 8 acceptor 1 8 donor 1 9 acceptor 4 12 14 15 16 hydrophobe 6 13 18 19 21 22 23 rings 6 20 24 27 28 29 30 rings 30 0 0 0 0 0 0 0 1 1