61655146 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 8 9 9 10 10 11 12 12 13 13 14 15 15 16 8 11 7 16 17 7 8 9 10 12 11 18 13 19 14 14 20 15 21 22 16 17 1 1 1 2 1 3 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 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 2.9875 -1.1205 -4.2682 0.8345 5.4364 -1.3027 0.1338 -1.8819 -2.1089 0.7122 -3.4941 -3.2671 2.0989 -4.0731 2.854 2.1798 4.2794 -1.678 0.12 -3.7178 2.5751 -5.1516 1.758 2.1785 -1.8811 0.7093 -0.6035 -0.0154 -0.1845 1.1761 -1.0483 -1.1984 -0.8899 1.3347 -1.3017 0.3017 -0.4006 0.5777 -0.5127 -1.9831 -1.8969 2.2624 -2.0887 0.4249 1.5408 -0.9938 0.8862 0.5977 -0.134 -0.0944 -0.1356 -0.5309 0.3839 -0.8822 0.4256 -0.4892 -0.8757 -0.011 -0.1333 0.5796 -0.1337 0.7345 -1.4646 -0.8291 -1.4553 0.0219 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03ACC86A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.6938 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18411130316681699063 10608611 8 18342170042704774457 11132069 177 18334287695653796737 11471102 20 17917988374067530168 11615757 297 17489869344957844331 12236239 1 16225768497547385311 12403259 415 18342171180807778528 12500047 106 18261387806783696479 12507557 5 18060698394614469506 12507560 40 18341608260850472096 13214271 11 18411135818903960375 13296908 3 18335139812769856259 13583140 156 17825916365563796104 15219456 202 18343015614243234649 15309172 13 17561365080096121055 15653759 3 18334855008935008920 17804303 29 18411140242271927396 17844478 74 18413109454870757797 18175812 5 18413386548964931021 18186145 218 17203045283228441584 18785283 64 18199742725817096120 19049666 15 18196652887013836223 200 152 17418366974638524903 20279233 1 18341054038550112639 20645477 56 18262799558734991461 20645477 70 17775278335638985628 22854114 59 18059572528830014195 2297311 6 18335713714810787366 23175994 123 17775007864511197720 23402539 116 17967812738721203822 23532345 42 18187922936493501705 23557571 272 18334014960803619533 23559900 14 18262235496036815990 2748010 2 18412256238158479869 474 4 15409457053457088874 5104073 3 18411698789936677208 6049 1 18412821382792924408 7495541 125 18410857685564818992 77492 1 15267339621973547869 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 327.21 8.81 1.77 1.01 2.75 0.44 0.08 -1.37 1.12 -0.17 0.08 -0.07 0.2 1.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 708.259 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 180.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 4 5 2 3 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.18 10 -0.15 11 0.19 12 -0.15 13 -0.15 14 -0.15 15 0.07 16 0.49 17 0.48 18 0.15 19 0.15 2 -0.19 20 0.15 21 0.15 22 0.15 3 -0.19 4 -0.62 5 -0.56 7 0.31 8 0.19 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 4 acceptor 1 5 acceptor 6 4 7 10 13 15 16 rings 6 6 8 9 11 12 14 rings 17 0 0 0 0 0 0 0 1 1