32940893 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 35 16 16 9 8 8 8 7 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 2 2 2 2 3 3 4 7 8 8 9 9 9 10 10 10 11 11 11 12 14 14 14 15 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 19 5 6 8 12 12 19 24 13 10 11 13 15 34 13 25 26 14 27 28 16 29 30 31 17 32 33 18 35 20 21 19 36 22 37 23 38 24 39 24 40 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 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 0.3079 1.504 0.341 -4.8118 2.123 0.1066 0.3151 2.4477 -0.1768 2.0638 3.9259 1.6793 0.6576 4.4139 -1.5791 2.6829 -2.4412 2.3491 1.1027 -2.7424 -2.9409 -3.5433 -3.7419 -4.0431 2.7033 2.1978 4.4268 4.2128 3.9424 4.1782 5.4981 -1.7338 -1.8472 0.192 3.6186 2.9985 -2.3621 -2.7107 -3.7779 -4.1299 5.2045 -0.2592 2.3428 0.6098 -0.1069 -0.6414 -3.1174 -1.332 -1.1832 -1.5096 -1.2983 1.2854 -2.0468 -2.6567 -1.4475 1.829 -0.8987 3.1309 3.5327 -1.6886 0.4007 -1.1793 0.91 0.12 -2.2665 -0.588 -1.0175 -0.5458 -2.9407 -3.4325 -2.6439 -2.5281 -0.9948 -0.305 1.333 3.7349 -2.7032 1.0271 -1.794 1.9221 -0.8355 1.2544 0.557 1.9926 2.5583 1.1683 -0.7132 0.2768 -1.9039 -1.1315 0.465 0.4056 -1.2084 0.9263 -2.1329 -0.3654 -1.0329 -0.8382 -0.4106 0.0766 -1.1202 1.0987 -0.0983 1.0111 -1.602 -1.7027 -0.4685 1.2062 1.8729 0.1904 1.0737 -2.2353 -3.0942 -2.2566 -0.5835 -1.4596 0.1573 -1.9779 1.9627 -0.1653 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01F6A35D00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.4293 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.54 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17323765913613953296 11578080 2 17095786803057852917 12156800 1 17835264258720247988 12293681 4 18117558427127023003 12422481 6 17914330182860033890 12633257 1 18409456860464623059 12788726 201 17686315600148559973 128993 33 17842563117568679749 13965767 371 17416123863338535727 14123250 116 17042046239220248101 14251751 93 17841163456272206613 14713325 29 17330284273656688654 15238133 3 18118130173252620575 17093844 170 17404865852044145609 18785283 64 18266760110986307227 20465049 17 17981915195302935005 20739085 24 18413112753658738400 21041028 32 18263081037531870348 21304253 335 16987447399588125091 21475661 188 17981340997600500025 22182313 1 17483389725984433390 238 59 17903038430386871917 2637199 183 18052837023751670996 3052486 1 18051990125268308868 474 4 18343582954186216367 513202 73 17907013976839529234 57091435 65 18338237166974482612 6287921 2 17681846429089590021 6786 2 17174929813270901524 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 472.71 7.13 5.03 1.85 4.67 7.02 -0.18 -2.83 -2.93 -4.44 1.61 0.68 -0.68 -1.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 943.189 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 3 32 30 58 96 17 43 47 95 7 38 2 15 54 68 70 31 100 8 59 106 89 63 103 91 44 61 88 83 82 87 41 9 65 1 36 49 35 57 28 108 40 79 101 67 52 94 98 93 34 24 74 46 33 16 62 86 81 55 4 104 75 60 22 66 56 105 97 13 10 80 90 6 53 85 37 42 77 84 73 14 27 107 78 45 69 25 26 50 21 99 102 12 19 51 39 48 72 71 64 29 92 23 11 20 18 5 76 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.06 10 0.42 11 0.36 12 -0.02 13 0.57 15 0.44 16 -0.15 17 -0.14 18 -0.15 19 0.1 2 1.5 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.19 3 -0.08 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.19 40 0.15 5 -0.65 6 -0.65 7 -0.57 8 -0.85 9 -0.73 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 7 1 1 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 3 12 16 18 19 rings 6 17 20 21 22 23 24 rings 24 0 0 0 0 0 0 0 1 2