56847419 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 8 8 8 8 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 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 19 20 20 21 21 22 23 23 23 24 24 25 5 6 16 57 26 58 26 6 7 27 8 28 9 29 30 10 31 32 33 34 35 11 36 12 37 13 38 39 14 40 15 41 20 42 43 17 21 44 18 45 46 22 47 22 23 48 49 25 51 24 50 52 26 53 54 25 55 56 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 5 1 6 7 27 3 1 6 1 5 8 28 3 1 16 2 17 21 44 3 1 10 8 36 11 12 37 1 1 13 12 40 14 15 41 1 1 18 17 47 22 19 52 1 1 20 15 51 25 24 56 1 1 21 16 50 24 55 25 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 -0.8995 0.0795 6.8873 5.7155 -1.2355 -1.5808 -0.071 -2.9726 -0.374 -3.9216 -4.0694 -3.2728 -4.1585 -4.2379 -3.4456 1.1806 2.1529 1.5571 3.2507 -2.1705 0.7204 2.0475 4.5411 -0.5511 -0.9229 5.751 -2.0186 -1.0198 0.7702 0.2691 -3.4569 -2.9025 -1.1833 0.5101 -0.6856 -4.5386 -4.7864 -2.5672 -2.6439 -4.7557 -4.8925 -3.3135 -4.0606 1.6957 2.4161 3.089 0.6909 3.3417 3.0899 1.5141 -2.282 1.5673 4.717 4.4611 -1.3395 -0.1117 0.4373 7.6662 3.9673 -1.2661 0.4956 -1.3406 4.2845 2.9548 4.4296 2.6595 4.05 1.9765 0.6553 -0.3782 -1.3042 -2.6259 -3.3368 -1.8434 -0.7345 0.22 -0.3169 -3.916 -2.7014 0.4048 0.4721 -2.8673 -3.7068 -0.232 5.0091 2.0736 3.8202 5.4713 3.598 2.0882 4.6657 4.1869 3.0025 2.638 0.3064 0.0671 -0.8873 -0.8729 -3.2236 -2.7276 -4.1788 -2.4975 -0.134 -1.1884 0.7985 -1.3327 -0.4649 -3.2212 -4.5945 1.1303 0.6313 1.4491 -2.3563 -4.217 -0.7749 0.0275 1.3631 -3.071 1.0667 1.7141 0.0063 0.6112 -0.8976 1.0824 -2.3286 0.1356 -0.049 0.6964 1.4779 1.259 0.2011 -2.3722 -1.9334 -0.9322 0.839 0.7448 -1.219 0.3023 0.6327 -0.8211 0.2955 1.196 -0.1708 0.3328 -0.544 -0.8683 1.3873 2.0158 -2.7348 -2.9589 -2.3996 -0.4696 -0.788 1.4045 -0.0346 2.2777 1.888 -0.695 -0.1455 -3.086 -2.8146 -1.5982 -1.2422 0.4403 1.9157 -0.6841 1.59 0.9537 -0.4374 1.124 -1.3603 0.8115 -3.8302 1.4361 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03636C3B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 23.8052 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10256941 240 17536864490875551828 10764073 3 18122056504028799302 10838868 49 18192685943714009122 14725015 67 18337950225179507747 15264996 154 17398110934134812122 17627616 140 17472985480888674389 21591340 35 17264138254839894832 238918 7 18131635560571345670 373842 8 18195798802892737960 469060 322 17844217718954161236 550186 7 18342459201646925166 57091435 65 17475237276491944345 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 511.59 10.4 6.93 2.15 15.68 5.31 -1.55 -3.75 8.31 -6.8 -0.97 1.43 -0.18 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 991.601 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.6 Conformer RMSD 7 2012.02.08 1.8 Diverse Conformer ID List 6 2012.02.08 1 43 21 62 63 93 11 25 66 36 81 94 45 60 20 80 65 32 84 74 29 23 52 68 87 76 7 79 5 91 24 31 38 56 85 96 58 54 17 12 27 59 39 16 77 15 82 97 67 64 90 89 40 92 19 35 46 78 71 51 41 3 83 47 86 73 22 88 57 70 75 95 72 50 34 6 33 18 69 61 44 13 4 26 30 10 53 55 49 2 28 42 8 9 14 37 48 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.3 10 -0.29 11 -0.29 12 0.28 13 -0.29 14 -0.29 15 0.28 16 0.42 17 0.14 18 -0.29 19 0.14 2 -0.68 20 -0.29 21 -0.29 22 -0.29 23 0.06 24 -0.15 25 -0.15 26 0.66 27 0.1 28 0.1 3 -0.65 36 0.15 37 0.15 4 -0.57 40 0.15 41 0.15 47 0.15 5 -0.05 50 0.15 51 0.15 52 0.15 55 0.15 56 0.15 57 0.4 58 0.5 6 -0.05 7 0.09 8 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 9 hydrophobe 3 3 4 26 anion 26 3 0 3 5 5 0 0 1 1