53301255 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 8 8 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 2 3 4 4 5 5 6 6 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 16 16 18 18 19 19 19 20 20 21 21 22 22 23 24 25 25 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 15 28 15 17 23 30 26 31 27 32 27 10 17 19 10 11 13 15 12 33 14 34 35 14 18 16 21 20 17 22 24 36 27 37 38 23 39 25 40 26 41 24 42 26 43 29 44 45 46 47 48 49 50 51 52 53 54 55 56 57 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 10 13 11 15 2 1 10 8 9 12 33 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 1.5075 2.0956 1.3489 -5.2982 -0.5693 3.4497 3.9438 0.946 0.1191 0.2181 -1.1154 -1.235 -0.0466 -1.987 1.3565 0.2716 0.8864 -1.8408 1.7115 -3.3462 -0.4942 0.0867 -3.9617 -3.2143 -0.6746 -0.3941 3.1544 2.6512 2.6766 -6.0029 -1.0445 4.8014 0.7007 -0.8753 -1.6411 -1.2713 1.2428 1.7117 -3.8608 -0.7039 0.3248 -3.7028 -1.0323 2.5892 3.5623 1.7625 2.7206 3.5395 -5.6459 -5.978 -7.0519 -2.0471 -0.3325 -1.1263 5.0302 5.4923 4.9053 -1.6566 0.5773 1.4089 -2.1576 5.3372 -0.7534 -2.2205 -0.4618 -0.1688 -1.0673 -0.7566 -1.3674 1.3012 -1.2032 -0.3411 1.7786 0.898 -1.8018 -1.358 -1.4686 2.229 3.1344 -1.8945 -2.0588 3.5753 4.0256 -1.5011 -1.9644 -3.4535 -1.9715 6.1973 -0.8364 -2.026 -1.6297 -0.0348 -1.9466 -2.3469 -0.9578 -1.328 1.9142 3.5138 -2.3966 4.2131 -1.4166 -1.6695 -3.7667 -4.015 -3.7244 -2.6557 -0.9256 -2.2223 5.9091 6.2595 7.2022 -1.8593 -0.5064 -0.1727 2.1359 2.1391 -2.714 -0.5655 -0.3501 -0.7438 -2.446 -1.4064 0.97 -0.2993 1.7255 -0.5782 0.6099 0.5908 1.8113 -0.6712 -1.6953 -1.7467 -2.2663 0.6199 1.5698 -0.9898 -0.5571 -1.7324 1.25 -0.0334 -1.8425 2.9393 3.2111 0.6607 0.6847 -0.2801 -0.0674 2.3424 2.3555 -2.6583 -2.2733 -3.2856 1.5628 2.5891 -1.9809 -2.6431 2.0509 3.8862 2.4084 3.7262 2.272 3.8257 1.438 0.9849 0.4719 1.0186 1.5147 0.2575 0.0334 -1.0617 0.5824 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D500700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.1656 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.978 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11421498 54 18334019358655425994 11578080 2 17703232789379935714 12156800 1 18052247402082807807 12160290 23 17841416051999582257 12788726 201 18264482897386946746 13004483 165 18272658926176258966 13134695 92 18266741466079705525 13149001 5 17827090798437975506 13692114 37 17547005231089681957 14028597 1 17968388853013131602 15163728 17 17188699083422471453 15219462 58 17907539642249698730 15664445 248 18339078306328148506 16090146 7 17250870478387431655 1813 80 18343021120381063803 20600515 1 18042391590689865576 21033648 29 17417805124503342987 21120745 212 18262511477691995224 22149856 69 16986603207731998095 23419403 2 16629672921332164714 23559900 14 18058172911412616183 2818148 4 17385997335480062527 35225 105 17981032029651501496 376196 1 17473825512352508441 59444896 2 17463696377265949363 6086070 43 18336809975950576567 6669772 16 16403897941186107378 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 612.48 6.8 6.04 2.95 6.6 13.57 -0.62 -9.75 0.82 1.1 -1.63 -3.03 -2.36 -1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1337.442 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.5 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 10 7 21 14 28 20 27 17 3 26 22 6 12 15 16 25 4 18 11 24 23 9 8 5 19 13 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.43 10 0.44 11 0.14 12 -0.14 13 -0.14 14 -0.14 15 0.66 16 0.09 17 0.54 18 -0.15 19 0.36 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.08 27 0.66 28 0.28 3 -0.57 30 0.28 31 0.28 32 0.28 36 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.36 6 -0.43 7 -0.57 8 -0.66 9 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 5 9 10 11 12 14 rings 6 12 14 18 20 23 24 rings 6 13 16 21 22 25 26 rings 6 8 9 10 13 16 17 rings 32 2 2 0 0 0 0 0 1 1