70680037 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 16 8 8 8 8 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 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 2 3 6 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 12 12 12 13 13 14 14 15 15 16 17 19 19 20 20 21 21 22 23 23 24 25 25 25 26 26 27 27 28 29 29 29 30 30 31 31 32 32 33 33 34 34 35 36 36 37 37 38 4 5 7 27 17 18 11 13 17 11 16 18 19 29 22 24 50 11 12 14 15 39 13 40 41 18 42 16 20 21 22 23 19 25 43 26 44 24 30 45 28 46 31 47 48 49 28 51 33 34 52 53 54 55 32 56 35 57 35 58 36 59 37 60 61 38 62 38 63 64 2 2 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 2 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 10 11 14 12 15 2 1 11 6 7 10 39 1 1 13 6 12 18 42 1 1 19 8 25 17 43 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 0.0601 2.6631 3.5609 0.5041 0.1234 1.9408 0.8202 4.4301 -3.6104 0.0559 0.6388 0.8989 2.1843 0.3875 -1.4483 0.7247 2.8869 3.43 4.2459 0.3316 -2.1279 -2.3863 1.0176 -3.4828 5.3416 0.6185 -1.6144 0.9563 5.7175 -1.719 -4.4533 -2.6786 -2.4586 -2.0903 -4.0242 -3.779 -3.4106 -4.255 0.0344 0.3927 1.0863 2.4169 4.1843 0.0605 -2.3221 1.3313 5.4249 6.3156 5.1259 -4.4822 0.5784 1.1866 6.4762 5.6883 5.9718 -0.6826 -5.5011 -2.3701 -2.1108 -1.4591 -4.7529 -4.4397 -3.782 -5.2837 2.0593 -0.3728 -1.1287 3.4404 1.295 -0.9649 1.1917 -0.9455 -0.6643 -0.5877 -0.3019 -1.7908 -1.804 0.7142 -0.8686 1.7164 -0.8279 -1.2255 -1.3854 0.9987 -1.9908 -0.0712 3.0087 -1.8381 -0.9567 2.2976 2.025 3.2965 -0.4286 -3.1253 -2.767 -4.0628 0.9832 3.0376 -3.8844 0.9539 3.0084 1.9665 -0.7093 -2.7465 -1.7423 -2.8249 -2.4805 0.2361 0.8647 3.7838 0.1343 -1.3605 -1.32 -0.2946 2.5375 4.2984 -1.204 -0.1509 0.46 -3.279 -2.6283 -4.9365 0.1845 3.8667 -4.6242 0.1488 3.7979 1.9451 1.9368 2.7555 -2.3797 1.9041 3.1687 0.6322 0.6971 -0.2038 -1.3558 -0.8258 0.611 -1.3269 -0.5174 -1.5361 -0.8974 -0.6276 1.6377 -1.1623 1.2032 -2.8942 -0.3463 -1.5116 -1.0334 -0.6481 2.1751 -3.3216 1.3716 -2.397 -0.6472 0.3825 -0.2558 0.7815 1.7556 0.5389 0.4661 1.3066 0.0899 0.4738 1.4259 -1.1717 -2.4056 -0.191 1.202 -3.617 -2.0473 -0.3461 2.2307 1.8818 3.1861 -1.7091 -4.3807 -2.7488 -0.5109 -1.7043 -0.0642 0.6671 -0.5001 1.3495 2.4042 0.2347 0.7876 1.6146 -0.5568 0.1263 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04367DE500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 125.4756 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.757 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11421498 54 17613166573626978481 11578080 2 18115565149953872189 12156800 1 16626636173490472808 13009979 54 18335988670053568271 133893 2 17750811032251163356 140371 6 18410581707914944487 14068700 675 18264197170788901591 18365409 1 18270120103079381221 20600515 1 18410006620288329846 20764821 26 18270416004645361203 21033648 29 18054793879766598721 2132832 1 18335985380251129071 23419403 2 17836320004362076228 23559900 14 17898273155730114295 24893992 56 18339079398632599683 2818148 4 17981357734728888515 3493558 16 17827642770597081652 35225 105 17628339485707274117 469060 322 18114170914002335768 57527452 28 17911531895945172221 57527573 199 17703230581772520873 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 742.47 8.32 4.64 2.82 5.11 0.2 0.09 5.88 -1.78 -4.65 0.05 1.84 -1.85 -1.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1666.635 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 395 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 9 5 2 22 15 13 19 3 14 10 21 11 17 8 12 16 18 23 6 20 4 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 1.45 10 0.32 11 0.66 13 0.36 14 -0.14 15 -0.18 16 0.2 17 0.57 18 0.57 19 0.36 2 -0.57 20 -0.15 22 -0.3 23 -0.15 24 -0.15 26 -0.15 27 -0.01 28 -0.15 29 0.3 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.65 44 0.15 45 0.15 46 0.15 5 -0.65 50 0.27 51 0.15 52 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.69 8 -0.66 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 9 cation 1 9 donor 5 6 10 11 12 13 rings 5 7 10 11 14 16 rings 5 9 15 21 22 24 rings 6 14 16 20 23 26 28 rings 6 21 24 30 31 32 35 rings 6 27 33 34 36 37 38 rings 6 6 8 13 17 18 19 rings 38 4 4 0 0 0 0 0 1 4