70579532 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 17 9 9 9 8 8 8 8 8 7 7 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 8 -1 11 1 1 2 3 4 5 5 6 6 7 8 9 10 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 19 19 19 21 22 22 23 24 24 25 26 26 27 27 27 28 29 29 30 31 28 32 32 32 16 20 23 26 20 11 11 18 21 13 14 33 34 16 18 35 15 36 37 17 38 39 40 41 42 43 44 20 21 22 24 23 45 25 25 46 47 28 29 30 31 32 30 31 48 49 50 1 1 1 1 1 1 1 1 2 1 2 3 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 1 2 1 1 2 1 2 1 1 1 2 1 1 1 13 12 16 18 35 3 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 1.3756 4.3796 4.6707 5.4002 -1.5399 -0.646 -3.7857 -6.0398 -5.3115 0.6218 -5.1796 1.067 0.1095 2.4616 3.4431 -1.3574 4.8478 0.3962 -2.8649 -2.8084 -4.0129 -1.7335 -1.75 -4.0296 -2.8981 0.5811 3.0324 1.6019 0.7861 2.8276 2.0117 4.3434 0.6555 1.1596 0.2446 2.8764 2.3756 3.4933 3.0649 -1.6359 -2.0179 4.8419 5.5033 5.2725 -0.8493 -4.9168 -2.9165 0.0056 3.6273 2.1517 -2.3311 -1.0698 0.1271 -1.9142 1.8068 -2.9813 2.04 0.1923 0.3563 3.6174 -0.0379 2.6457 3.5963 3.2538 2.2961 3.2136 2.8627 3.6073 -0.1244 1.353 -0.772 -0.8667 -2.2565 -2.1618 -2.904 -2.5266 -1.6137 -2.191 -2.4059 -1.7346 -1.9492 -1.1278 2.4158 1.6923 4.6193 3.5489 4.1685 1.3627 2.0378 3.5184 3.7305 3.7813 2.1391 3.0917 -0.3689 -2.6807 -3.9863 -2.6728 -1.4709 -1.8643 2.9547 -2.4913 -0.6994 -0.7671 0.2053 0.8138 0.6545 0.3364 -1.728 -2.5166 -0.5455 0.816 0.0711 1.0207 1.7012 0.3111 1.8371 -1.3783 0.2643 0.4006 -0.1923 0.6028 0.4847 -0.3103 0.028 0.3607 -0.6092 1.2502 -1.0138 0.7653 -1.4987 -1.1281 1.8074 0.2793 0.4454 0.0493 1.62 1.1312 2.6974 1.328 -0.3967 2.4321 2.3315 0.8546 0.9926 -0.665 -0.0666 -1.7215 1.4539 -2.5727 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434F54C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.6477 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.831 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18042969774982092536 10498660 4 18194125109998149359 10670039 82 18192161391090194086 10871710 139 18121510059544141877 11513181 2 17917146229627973998 11578080 2 17243822784962955519 11828042 279 17756410923320574919 12156800 1 15939186216084829029 12422481 6 18056173982271928424 12645989 146 18130510721801416382 12788726 201 18192712250525631747 13402501 40 18342455980637731064 14647877 51 18343865533111849552 14725015 67 18339071589104682288 14739800 52 18336531786180813850 14790565 3 17549273536267955561 15975801 100 17896037638564456052 17093844 170 18339639074691832792 19311894 1 17261604976408730246 20642791 239 18259992561267354833 20642791 35 18412542094391910761 20764821 26 18191888896346377180 21344244 246 18056180600626912975 23559900 14 18342174518218770577 238918 7 17985254417070821592 3298306 158 17978791543229897933 35225 105 17039801564635591757 463206 1 18338531793167446709 5081480 168 17984456115382887890 532947 4 18340477980578010945 550186 83 17824240778552558104 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.28 10.14 5.62 1.96 4.07 3.86 0.09 -0.31 1.46 -2.89 -0.09 -2.3 -0.05 1.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1255.855 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 339.5 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 59 81 20 103 51 121 58 100 111 27 21 106 46 90 98 85 44 4 115 49 50 54 8 22 31 15 88 67 61 41 56 82 38 96 118 75 87 16 60 69 19 104 18 55 5 92 39 80 17 99 64 36 70 68 35 53 78 32 7 40 62 63 122 14 91 86 71 77 74 107 94 105 43 65 48 26 28 79 93 24 84 110 108 112 6 76 34 29 83 57 114 120 11 119 101 2 97 72 109 52 42 95 3 47 23 113 116 102 30 66 117 73 45 37 33 89 13 10 12 9 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 10 -0.56 11 0.91 13 0.2 16 0.28 18 0.36 19 0.09 2 -0.34 20 0.63 21 0.13 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.08 27 -0.14 28 0.18 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 1.16 4 -0.34 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 6 -0.17 7 -0.57 8 -0.52 9 -0.52 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 acceptor 1 17 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 anion 1 9 acceptor 4 12 13 14 15 hydrophobe 6 19 21 22 23 24 25 rings 6 26 27 28 29 30 31 rings 32 1 0 1 0 0 0 0 1 1