10951514 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 15 15 8 8 8 8 8 8 8 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 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 2 2 2 3 3 4 4 5 5 6 7 7 8 10 12 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 24 24 24 25 25 26 26 26 27 27 28 28 29 29 30 31 32 34 6 9 10 11 8 9 12 13 22 23 20 51 21 50 25 27 53 29 55 58 23 30 31 24 28 47 31 32 30 34 33 34 33 56 57 21 22 35 23 36 25 37 38 26 29 39 40 41 27 42 43 28 44 45 46 48 49 32 52 33 54 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 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 2 1 20 4 21 22 35 1 1 21 5 23 20 36 2 1 22 3 20 25 37 1 1 23 3 14 21 38 1 1 24 15 26 29 39 1 1 27 7 28 26 44 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 2.8694 3.8112 -1.223 -1.5828 -2.8226 1.5244 -1.1171 3.1233 2.7614 4.0498 3.0788 5.0443 4.1975 -2.7914 0.978 -4.208 -0.7248 -1.1006 -3.2635 -0.8353 -1.7846 -0.2261 -2.314 1.5222 1.0372 0.3223 -0.8429 -0.3608 2.7149 -2.0436 -4.0842 -2.9403 -2.4255 -0.3437 -0.1103 -1.2381 -0.0254 -3.1456 1.8132 1.8037 0.8207 0.1855 0.431 -1.7465 -0.3152 -1.0182 0.8873 2.4678 3.555 -2.4068 -0.9502 -4.8881 -1.8476 0.7121 4.0042 -2.8655 -4.2524 5.6855 1.799 -0.8802 2.6726 3.9858 1.5864 2.5464 -4.0654 -1.9493 0.3474 2.5216 1.7596 -0.2676 -1.433 0.8936 -1.9356 -0.6098 0.1384 -1.8164 -2.8009 2.8321 1.6808 3.0777 2.0394 -2.3834 2.264 -2.2322 -2.6903 -2.5214 -1.5458 0.0703 0.4444 -0.8543 -1.8242 -0.8497 2.6225 0.7309 4.1392 2.7536 -3.4405 2.524 1.1961 -1.1806 -2.8261 -2.1114 -3.4741 -1.8488 -0.9187 -0.4784 -1.694 1.4681 4.7149 0.9217 -4.3231 -0.8745 2.5348 -3.4952 -2.809 0.3208 -1.398 -0.6285 -0.3211 2.4072 2.7091 -0.8983 1.7974 0.3727 -0.6951 -0.5607 -2.8835 0.2211 -1.9697 -0.3961 3.3768 -1.2346 -1.4252 -2.8374 -3.1193 2.0223 1.7549 0.6454 0.3747 2.0944 0.4018 1.1693 2.0376 3.4763 1.6683 -1.1889 -0.4554 -1.6997 -2.554 -2.2638 2.8139 1.7336 0.462 0.4237 2.1524 1.1387 0.4804 0.8948 0.2564 1.8212 4.0152 4.0372 3.3635 1.6717 2.3554 3.5801 2.5249 0.0882 2.3854 -2.5113 0.4189 -3.7369 -2.9092 -0.2315 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A71B5A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.4304 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 112.295 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12156800 1 12817445363730615891 12539773 59 18268420248731779841 12788726 201 18130518499454114036 14856354 85 16240122316948684923 15297060 5 17199374898587491529 15403338 16 17319022628772720801 20587220 17 16977610421848880627 20600515 1 17334434607375159831 20764821 26 17615122626018466938 238 59 17458058227451265698 35225 105 17610670514227217971 4409770 3 16895113011854537804 469060 322 17537130594095121090 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 612.95 6.81 4.74 3.87 4.05 0.18 0.42 0 -4.01 -0.15 3.2 -1.52 -2.09 -3.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1273.249 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 351.9 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 132 144 47 79 38 73 66 153 18 110 61 164 116 130 124 149 25 160 94 147 92 2 135 43 109 22 49 68 131 118 11 62 99 166 57 71 157 120 152 142 126 107 165 97 114 95 100 162 161 158 125 32 16 67 63 123 64 35 122 50 145 167 39 134 121 102 83 106 148 85 28 54 76 41 115 5 90 46 112 119 75 20 163 155 150 108 141 82 103 137 98 59 40 129 117 55 113 86 156 17 101 3 154 74 45 72 84 140 87 23 104 139 96 80 105 159 51 128 27 143 34 13 4 65 29 111 42 77 69 133 48 24 89 88 151 81 31 12 33 36 78 127 44 91 19 26 136 21 6 8 14 7 60 146 93 30 37 52 70 53 15 58 10 138 56 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 1.51 10 -0.77 11 -0.7 12 -0.77 13 -0.7 14 0.05 15 -0.9 16 -0.57 17 -0.57 18 -0.62 19 -0.9 2 1.51 20 0.28 21 0.28 22 0.28 23 0.54 24 0.27 25 0.28 27 0.28 28 0.27 29 0.28 3 -0.56 30 0.11 31 0.04 32 0.23 33 0.41 34 0.47 4 -0.68 47 0.36 5 -0.68 50 0.4 51 0.4 52 0.15 53 0.4 54 0.15 55 0.5 56 0.4 57 0.4 58 0.5 6 -0.55 7 -0.68 8 -0.55 9 -0.54 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 22 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 15 cation 1 15 donor 1 19 cation 1 19 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 7 donor 3 14 16 31 cation 3 14 17 30 cation 3 17 18 34 cation 5 14 16 30 31 32 rings 5 15 24 26 27 28 rings 5 3 20 21 22 23 rings 6 17 18 30 32 33 34 rings 34 6 6 0 0 0 0 0 1 3