63257883 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 8 8 8 7 7 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 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 11 12 13 13 14 15 15 16 16 17 17 18 19 19 19 20 20 20 11 20 12 19 10 6 10 21 8 29 30 8 9 10 12 15 13 11 22 14 16 14 23 24 17 25 18 26 18 27 28 31 32 33 34 35 36 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 2 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 4.3328 -2.1112 -0.3236 -0.0377 1.1791 1.3711 -2.2372 1.9652 2.1665 -0.7925 3.556 -2.8494 3.3548 4.1502 -3.0102 -4.2346 -4.3955 -5.0078 -2.8221 5.7461 -0.5505 1.7832 3.8301 5.2222 -2.5546 -4.7801 -4.9975 -6.0865 1.6372 0.171 -2.0796 -3.3287 -3.5024 6.0581 6.1076 6.2073 -1.6995 1.5039 -2.058 0.2218 2.7361 0.3693 -0.7811 1.5998 -0.7396 -0.9365 -0.618 0.4321 1.7215 0.6126 -1.8655 0.561 -1.7366 -0.5233 2.7031 -1.5031 1.0648 -1.7223 2.675 0.7776 -2.8186 1.4705 -2.5803 -0.4242 3.6167 2.7008 3.4482 3.1047 2.5687 -0.7932 -1.2195 -2.4655 -0.4056 -0.673 -0.2997 0.1769 0.749 0.1741 0.0463 0.454 -0.1145 -0.0505 -0.1232 -0.2681 0.4455 0.1568 0.4612 -0.1675 0.5618 0.2474 -0.9732 -0.3978 0.4103 -0.347 0.662 0.1671 0.7172 -0.3939 0.8863 0.3266 0.9462 0.7497 -1.2778 -0.089 -1.821 -1.1713 0.5965 -0.6428 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03C53D1B00000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.2227 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.599 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17894631469838596187 10608611 8 18410568522037739017 11552529 35 17700418267373417155 12107183 9 17393310019300921266 12403259 226 18411415154776168481 12403259 415 18411132528505726844 12507560 40 18411979182782133916 12916754 54 18411984697641312043 13081056 2 18410292518780505863 13134695 92 17418365905255472352 13402501 40 18411700980285516775 13675066 3 18272644667032171458 14251751 93 18334569105883906881 14341114 176 18409736183340588057 14866123 147 17479184067974395258 15196674 1 18411419535363021161 15961568 22 17750234880101791068 17802600 8 18410570704086645801 17804303 29 18408608062882892863 1813 80 17095798922922896404 18186145 218 18113609105914252498 200 152 17775565355819531491 20645477 70 18202568371757729998 21033648 29 17560218250908441634 21065198 57 18339643442314408811 21065201 7 18114174241910939320 21267235 1 18340776974663161250 21279426 13 18122344575884839854 21682296 61 18130233648780918918 221357 26 18411416211153377149 221490 88 18410295839233428384 22182937 141 18268994189944998377 2297311 6 18260839193557709839 23175994 123 17846781788712180008 23402539 116 17846493712607891229 23559900 14 18408599283769351144 2838139 119 16414921825924768345 3004659 81 18260554386367203798 335352 9 18411138000947975621 350125 39 18410297995085653125 351380 180 18412260662117160823 4214541 1 18409730629731589829 5104073 3 18411699897996022096 5281201 14 18410013256023390548 59755656 215 18262516988240875167 77779 3 18410294752295440107 9709674 26 18265053715710359738 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 384.02 11.07 2.61 0.77 3.64 1.13 -0.01 -3.88 -0.32 -0.2 -0.09 -0.1 0.18 1.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 822.742 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 212.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 6 24 20 9 23 3 22 18 1 13 25 7 16 12 4 10 8 2 15 14 17 5 11 19 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 0.54 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.28 2 -0.36 20 0.28 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.57 30 0.4 4 -0.55 5 -0.9 6 0.12 7 0.09 8 0.1 9 -0.15 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 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 6 8 9 11 13 14 rings 6 7 12 15 16 17 18 rings 20 0 0 0 0 0 0 0 1 2