629965 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 7 7 7 8 9 9 10 10 11 12 13 14 14 15 16 17 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 8 9 11 22 15 23 16 24 17 25 12 8 11 12 14 10 13 16 17 15 13 26 18 27 18 19 20 28 21 29 21 30 31 32 33 34 35 36 37 38 39 40 41 42 43 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.4122 -3.8235 -5.1096 2.6599 2.5902 -1.5246 -1.6842 -0.9591 1.1047 2.5732 -3.0808 -0.9531 0.5209 -1.6284 -3.7476 3.2937 3.2587 -3.0232 4.6809 4.6458 5.3568 -4.1637 -5.7688 2.2281 2.1415 1.0878 -1.0721 -3.5398 5.2419 5.1798 6.4368 -3.2944 -4.9501 -4.5447 -5.4829 -6.8474 -5.5323 1.6654 1.5791 3.0924 1.4279 2.9894 1.6461 0.4581 -0.7933 0.4495 -2.1301 2.0016 -1.4119 -0.1953 0.4276 -0.1656 -0.0683 -0.1948 -0.8495 -0.7916 1.0566 0.4347 -1.0597 1.0162 1.0592 -0.9677 1.108 0.116 -2.1639 1.543 -1.9919 3.113 -1.2645 1.545 1.5498 -1.7366 1.9489 0.1875 -2.7558 -2.2485 -2.5609 2.4887 1.4068 1.5691 -1.0667 -2.8386 -2.0139 3.6823 3.7613 2.7959 -0.7469 1.2384 -0.837 -1.0769 1.3829 2.3109 0.2914 -0.7231 0.2798 0.1586 0.2643 1.3872 1.3139 -1.773 -0.7874 -0.5176 0.718 -1.804 -0.6326 0.603 -0.0725 1.0423 -0.2024 -2.4283 0.611 2.108 -2.5685 -2.6246 -1.1568 1.0372 -0.1618 0.7382 0.286 1.9871 -0.6737 -0.3182 0.8661 -2.5816 -2.6684 -3.0995 1.2129 0.3688 -0.3113 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00099CCD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 120.6994 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.72 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11595378 159 15502641685638612556 12236239 1 16415476051833947524 12293681 4 18339080389113370312 12390115 104 17897723163872373317 12403259 415 18335422421327984512 12553582 1 14549015494430194067 12788726 201 15051736352544851983 13140716 1 17240773934146490101 13402501 40 18333730234520841168 13583140 156 17704074027528749451 13911987 19 18270418160971762022 14386348 63 18334579022800012606 16752209 62 16805317833805745203 17349148 13 15863786205498357971 17980427 23 16805889601717707950 18186145 218 18261666017537815497 200 152 17561080298094526674 20511986 3 16056586634691577976 20600515 1 17385724750415884324 20645477 70 18131347467223897566 21033648 29 18336821000203100200 21033650 10 17097509608887276182 21267235 1 13901903449277902133 221357 26 18341323401471583429 22289505 5 18342451500702192940 23402539 116 17530681030432285047 23557571 272 18187089485473875459 23559900 14 17895196571860828118 3060560 45 17917709119989721620 474 4 17703787067926352312 70251023 43 17699577935610461382 7495541 125 18335138726401541280 8272917 22 17775002354125932700 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 479.27 11.01 2.2 1.81 3.1 0.55 0.33 1.35 0.73 -0.72 -0.17 0.47 -0.61 2.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1045.431 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 5 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.16 10 0.03 11 0.08 12 0.47 13 -0.14 14 -0.15 15 0.08 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.28 23 0.28 24 0.28 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 4 -0.36 5 -0.36 6 -0.57 7 0.09 8 0.08 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 1 7 8 9 12 13 rings 6 10 16 17 19 20 21 rings 6 7 8 11 14 15 18 rings 25 0 0 0 0 0 0 0 1 1