57208581 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 8 8 8 8 8 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 2 2 3 3 4 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 18 21 21 21 22 22 23 23 8 19 21 20 34 19 20 8 10 11 8 9 13 16 20 14 24 15 25 14 15 19 17 26 27 28 18 29 18 30 31 22 32 33 23 35 36 37 2 1 1 1 1 2 2 1 2 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 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 -1.8929 4.5983 -5.2923 3.9492 -3.0528 -0.2865 -2.7769 -1.6412 -3.8956 0.8021 -0.0753 2.3126 -2.7029 2.1016 1.2241 -4.9405 -3.748 -4.8668 3.6674 -4.0024 5.9744 6.8252 7.7192 0.6573 -0.9034 -1.8405 2.9181 1.3667 -5.8197 -3.6908 -5.6789 6.181 6.1732 -5.3553 6.7056 7.8782 8.3093 1.6359 0.1054 1.8816 -1.0654 2.1678 0.3434 -0.3219 0.6083 0.0956 0.8134 -0.3811 -0.1659 -1.6307 0.5587 -0.6359 -0.7958 -2.5218 -2.1045 -0.432 1.4558 -0.0899 0.5648 -0.0859 1.3757 -0.7477 -1.9701 0.9429 -1.1999 -0.5062 -3.5407 -2.7996 -1.1644 0.374 2.7976 1.6357 -1.1536 0.4482 1.4896 -0.1006 -0.7411 -1.9732 -1.005 0.3853 0.5646 0.8427 -0.1563 1.1201 -0.7878 -0.4909 1.0415 0.6822 -1.226 -0.4001 0.7977 0.0769 -0.9472 -0.6676 -0.4439 0.5932 1.3458 2.0391 -1.3883 1.6094 1.287 -2.144 -0.9697 1.1695 -0.1152 -0.5119 -1.4166 -1.0866 0.7345 1.243 2.0825 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0368EF0500000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.2823 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.658 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18059569240019169906 10291535 26 18129948880007300185 10835480 77 18272931587885300256 11089746 13 17240202144891793980 11315181 36 17530685441442449110 121448 382 18187656803303587579 12236239 1 16805324405168868286 12596602 18 18334853940363833096 12616971 3 16008756805347109478 13583140 156 18413102862296314562 13947920 75 17749381564498924709 14849402 71 13901614308207218282 14910302 57 18116157675141511398 15183329 4 13912315786128488794 1813 80 15984562073115540537 19377110 9 14979958026403129686 19489759 90 18187082862365013264 200 152 16487255439813598377 20511986 3 17968643952617003818 21315763 129 18334574672589375140 21623969 137 17560807649634617486 23081809 10 17095248034086812102 23402539 116 17676206879436918388 23557571 272 18410013256202887809 23559900 14 18412537730278240529 32027 91 17979640039948295542 4169191 19 14924809942126923022 444769 64 14779540167635582488 5104073 3 17559970831228931338 5283173 99 18408039602270640057 53917941 68 18197786496925695361 57527295 17 17773578453031215293 59755656 520 14851610972803372841 9862886 166 18411138069103157666 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 443.98 16.08 1.86 1.35 26.26 0.13 0.1 1.38 -1.41 -3.93 -0.07 0.92 0.04 1.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 957.1 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 243 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 4 13 24 17 8 31 29 22 15 34 20 11 38 6 25 12 3 37 39 14 23 1 30 19 27 35 18 7 33 5 36 21 26 32 2 16 9 28 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 10 -0.15 11 -0.15 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.63 2 -0.43 20 0.63 21 0.42 22 -0.29 23 -0.3 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 34 0.5 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.57 6 0.09 7 0.09 8 0.4 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 5 20 anion 6 6 10 11 12 14 15 rings 6 7 9 13 16 17 18 rings 23 0 0 0 0 0 0 0 1 1