9810996 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 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 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 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 20 20 22 22 23 23 24 24 25 25 26 27 27 27 16 21 27 19 53 19 21 10 14 42 16 17 46 9 11 12 13 10 28 29 30 31 32 33 34 35 36 37 38 39 40 15 16 41 19 43 44 18 21 45 20 47 48 22 23 24 49 25 50 26 51 26 52 54 55 56 57 2 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 2 1 1 1 2 1 2 1 1 1 1 1 1 1 14 6 15 16 41 1 1 17 7 18 21 45 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 50 51 52 53 54 55 56 57 -0.5733 4.2402 1.2757 0.3594 3.5618 -2.5246 0.9056 -4.9795 -4.3934 -2.9535 -5.0515 -6.3824 -4.0494 -1.1541 -0.9131 -0.2623 1.8888 1.5791 0.2812 1.6445 3.3115 0.5038 2.8456 0.5639 2.9058 1.7649 5.6054 -5.0463 -4.4423 -2.2907 -2.8905 -4.0603 -5.5185 -5.6473 -6.7936 -7.0761 -6.36 -3.0804 -3.8716 -4.4957 -0.9792 -3.1531 -0.7589 -1.7599 1.8339 1.0799 0.5798 2.2677 -0.4387 3.7412 -0.3245 3.8405 2.0504 1.8117 6.2379 5.8598 5.7807 -1.4956 0.004 -4.3741 -3.2178 -1.0122 -1.7958 -0.873 1.195 -0.2349 -0.4149 1.6122 1.2905 2.1768 -1.984 -3.4707 -1.4436 -0.272 1.211 -3.6675 2.0882 -0.4805 2.2837 2.7015 3.0927 3.5104 3.7059 -0.1354 -0.9375 -0.525 0.2578 -0.1635 1.6755 2.5981 0.8982 2.3022 0.6021 1.0324 2.2892 1.8567 3.1778 -1.42 -2.409 -4.0199 -3.9439 -0.8014 -0.8622 1.3076 1.6148 1.8139 2.5655 3.2451 3.9892 -4.482 4.3361 0.2938 -1.1931 0.4102 -2.0365 -1.6012 0.8418 2.5694 0.347 -0.1845 -0.362 -0.3168 -0.4694 0.0214 1.1614 -0.9389 -1.0564 0.2669 0.5306 -0.8483 -1.2318 -1.4843 1.4332 -0.2544 -0.7299 0.5243 0.102 1.6591 1.2369 2.0153 -1.195 0.0667 -1.5284 -0.5297 1.0854 1.6214 1.2687 1.7406 -0.8488 -0.4436 -2.0036 -0.5596 -2.0892 -1.0965 1.1923 0.3345 -0.4062 1.0435 -2.1923 0.6388 -1.9304 -2.2385 0.2577 -0.4976 2.2647 1.5136 1.4339 2.8986 -1.9766 -1.0784 -0.2629 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0095B43400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.2222 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.803 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18186527575013037301 1100329 8 18412541007359080954 12549972 3 18121508118102873458 12596602 18 15430331247403645933 12769317 202 18337106774726553151 12788726 201 18268724822739155102 13402501 40 18411983559649760237 14178342 30 17684079567359726254 14466204 15 18337103480112175010 15238133 3 18408039633105005342 15295992 7 18339087089583676351 17980427 26 18267559442611986142 18681886 176 17632286866106594903 21033648 29 18261674895499155165 23558518 356 18192708080160263159 3187 122 17113248400658485227 59124914 9 18410017598287950797 6328613 192 18335995263119031796 7226269 152 18412272713979932052 9981440 41 17267485619417361840 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 516.34 10.07 5.47 1.84 10.68 2.07 0.5 -6.24 -3.93 -2.27 4.2 -0.83 0.14 1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1037.18 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 11 20 29 38 33 27 42 28 18 35 46 8 9 44 30 32 10 6 2 36 21 22 4 16 31 3 23 7 41 26 40 24 19 13 39 12 37 15 5 34 45 25 17 43 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.27 14 0.33 15 0.06 16 0.57 17 0.36 18 0.14 19 0.66 2 -0.43 20 -0.14 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.65 4 -0.57 42 0.36 46 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.5 54 0.15 6 -0.9 7 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 3 3 4 19 anion 4 8 11 12 13 hydrophobe 6 20 22 23 24 25 26 rings 27 2 2 0 0 0 0 0 1 2