53393836 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 61 62 63 64 65 66 8 8 8 8 7 7 7 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 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 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 24 25 25 25 26 26 27 28 28 29 29 30 30 31 32 33 34 34 23 24 31 34 32 34 11 20 24 14 23 56 8 9 26 27 10 27 12 13 35 15 36 37 16 38 39 18 19 40 17 41 42 17 43 44 45 46 22 49 50 21 47 48 23 25 51 22 54 55 52 53 26 57 58 59 60 61 28 29 30 31 62 33 63 32 33 64 65 66 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 20 5 25 23 51 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 58 59 60 61 62 63 64 65 66 5.1037 1.1744 -6.0329 -7.8119 2.9083 2.9858 -0.8201 -1.757 -1.2203 -2.5077 3.8869 4.0172 3.5307 3.2376 5.0086 4.5215 4.6527 2.8597 2.3454 3.4154 1.0278 1.3513 3.9536 1.5689 4.4953 0.6027 -2.7972 -4.1071 -4.3417 -5.1451 -5.619 -6.6349 -6.4296 -7.4232 4.8729 3.0645 4.3502 3.5293 2.5301 4.2963 5.0296 6.0184 5.5037 4.2006 5.4198 3.7072 2.7879 2.1986 3.1343 3.3557 2.6181 1.039 0.8197 0.2973 0.5913 2.047 5.4138 4.7813 4.1298 0.8727 0.5604 -3.5674 -4.9759 -7.2329 -7.616 -8.0372 -1.6473 1.9629 -2.01 -0.3845 0.8707 -1.9349 1.2491 0.4071 2.5069 2.5118 1.2692 2.7939 0.6974 -3.2078 3.2401 1.1473 2.6671 -4.3695 -3.4273 0.0404 -3.9537 -4.5204 -1.2524 1.2714 0.7647 0.8073 1.2436 0.8559 -0.4597 1.8043 -0.7858 0.1425 1.448 -1.7483 0.8652 3.2915 3.1692 -0.3963 0.9901 -3.2554 4.3345 2.9153 0.7023 0.7766 2.9506 3.1047 -4.1948 -2.5256 -4.212 -5.2853 -0.2346 -5.565 -3.9466 -3.1416 -4.7128 -1.5512 0.9427 0.1748 1.7341 1.2308 -0.2846 -1.22 2.8318 2.1759 -1.9716 -2.4132 -1.2712 0.492 0.8819 0.9007 -0.5932 -0.3675 -1.291 -0.8326 -1.5228 -1.1995 0.3895 0.4371 1.7639 0.2618 1.5087 2.8345 2.8776 -0.6483 1.4778 -1.69 0.9111 -0.4716 -1.0911 -0.4511 -2.4788 -1.531 -0.7914 -0.3591 0.0478 -0.3482 0.4554 0.4661 0.0696 1.1627 0.1336 0.6408 -0.5385 1.7352 2.0954 0.5383 1.5604 1.2288 2.6322 3.8146 3.607 3.2211 2.1249 2.0805 -1.6961 -0.3036 -2.3841 -0.5685 -1.2399 0.8192 1.5682 -0.3166 -1.9112 -3.3574 -2.8352 -2.5031 -1.5777 0.0536 -0.6623 0.0794 2.2183 0.5445 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032EB9AC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.8063 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.979 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18409445856589969370 10316853 100 18334299768691146162 11070050 100 18129928088012149824 11443803 9 17532107162603981644 117089 54 17624428475598601630 1200032 147 16773512291478173992 12342043 65 18269844120627149828 12925494 130 18122339078680375221 13150687 139 17532965833892707214 13533116 47 18338802204534736661 1361 2 18115037401757467783 14068700 686 18334572430178798341 14400156 147 17905899076549530430 15183329 4 16081090402958696777 15347590 135 18201715206099958313 15419008 42 17678996250648624511 15475509 35 18339645546721796382 17909252 39 18266741285875766770 19301679 30 18113340787345568073 1979834 28 18334856134195328529 21133410 38 18129368445263466575 21716022 299 17979379477467302830 22149856 69 18335718143618668353 23081809 10 15574429917267506805 23559900 14 18115587015705774461 3004659 81 17385732417291126037 3178227 256 17847066558682979734 3552219 110 14044637518454449908 437795 51 18272653446462100862 44426701 97 18115022984375623074 5104073 3 18272373023536756129 513532 50 18187364303335693450 5776283 40 18191325942931653652 653340 110 18052530264619343942 86090 222 18334582338530972874 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 646.34 17.83 5.17 2.14 37.78 6.32 0.63 -2.44 6.55 -6.94 1.19 -3.7 -1.13 3.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1383.76 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 356.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 79 118 112 37 35 83 152 87 128 25 13 77 96 47 141 86 51 80 48 41 146 107 5 155 82 143 53 44 92 69 34 66 93 73 21 50 67 158 68 124 137 94 39 129 154 64 4 17 6 115 105 42 138 14 84 85 33 145 43 2 103 108 49 106 147 55 18 149 89 135 110 24 111 123 59 99 150 10 36 30 9 61 23 127 74 125 132 26 40 76 97 57 113 65 109 90 11 78 16 133 8 31 117 75 81 32 140 28 60 131 91 142 29 62 121 27 3 63 100 7 15 98 46 156 20 101 104 148 12 122 116 157 102 114 70 119 126 22 134 54 56 130 95 72 120 45 38 151 153 71 144 139 52 88 19 58 136 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.57 10 -0.23 11 0.3 14 0.3 2 -0.57 20 0.36 23 0.57 24 0.57 26 0.32 27 0.46 28 0.05 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.08 33 -0.15 34 0.56 4 -0.36 5 -0.66 56 0.37 6 -0.73 62 0.15 63 0.15 64 0.15 7 0.58 8 -0.71 9 -0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 3 8 10 27 cation 5 14 18 19 21 22 rings 5 3 4 31 32 34 rings 5 7 8 9 10 27 rings 6 11 12 13 15 16 17 rings 6 28 29 30 31 32 33 rings 34 1 1 0 0 0 0 0 1 2