51351537 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 8 8 8 8 8 8 8 7 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 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 18 18 19 20 22 22 10 30 11 31 13 32 20 22 21 22 17 19 35 9 17 28 10 12 23 11 24 13 25 14 15 14 26 27 16 18 17 19 20 29 21 21 33 34 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 9 8 10 12 23 1 1 10 1 9 11 24 1 1 11 2 10 13 25 1 1 13 3 11 14 26 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 -3.9262 -3.7998 -3.7095 3.4321 4.5158 0.8171 3.116 -1.1093 -1.7799 -3.2785 -3.9312 -1.0763 -3.2464 -1.7446 0.3998 1.0507 0.2614 1.1738 2.4468 2.5455 3.1635 4.6792 -1.6559 -3.4144 -5.0071 -3.5365 -1.2096 -1.6602 0.724 -4.8677 -2.8736 -3.3023 5.177 5.3176 2.4946 1.8174 -0.9286 -2.7839 -2.3994 -0.2485 3.2355 2.2031 2.0376 0.8452 0.8983 -0.4795 -0.3823 -1.4685 -1.4132 -0.3379 0.9218 2.1685 -1.5039 1.021 -1.3756 -0.1495 -1.6776 0.882 1.2736 -0.4306 -1.2409 -2.2533 2.886 -2.4907 1.8391 -1.1624 -3.3918 -1.9083 -2.0167 2.9453 0.8462 1.4512 -0.5586 0.2593 0.2137 -0.5385 -0.0311 -0.1864 0.324 -0.0319 0.0985 -0.2109 -0.8508 -0.7632 -0.1196 -0.1302 -0.2955 0.0189 -0.0281 0.1215 0.0976 0.3139 1.4151 -1.0547 -0.1006 -1.8836 -1.1983 -0.2793 0.0605 0.6041 1.6245 -1.1993 1.2628 -0.51 0.0222 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030F8FF100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.3491 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.348 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18410854352322102523 10616163 171 18343021107522652903 10967382 1 18265893751505291684 11132069 177 18271519814939112898 11578080 2 17702074011467463201 12251169 10 18343021047302855020 12553582 1 18336820897319154186 13009979 54 18130517395631103787 13132413 78 18413671326703160869 13140716 1 18412543189070624408 138480 1 14375626444946816572 14178342 30 17909812568806948538 14787075 74 18186803608471995994 14790565 3 17976545228232933236 15196674 1 18411135844294117988 15209289 33 18187367601443483850 15442244 35 18411981360140648917 15536298 74 18343017826499538576 16945 1 18192715772013718533 17492 89 18339078319150396223 17804303 29 18272090461410631548 1813 80 17603872165519163756 18186145 218 17240480312305648219 19141452 34 18341894030999927529 19591789 44 18410291410943103382 200 152 18272640260617278495 20261772 1 18342179933808553562 20281475 54 18411416236859792988 20291156 8 18410290302688248350 20645477 70 18044923804570637119 21029758 27 18334864900239507908 21267235 1 18411707586088058623 21501502 16 18412263960303787213 221490 88 18262804089202685298 2255824 54 18120375612320317876 23184049 59 18340495443609152825 2334 1 18410853295501594028 23402539 116 18411129213144460710 23463225 33 18411136926694370548 23559900 14 18270955744437109730 25147074 1 18129668633649133383 2748010 2 18337940217209317196 3091708 16 9499743626388427952 335352 9 18339078164525792565 34934 24 18190456061181387041 352729 6 16967723071439788148 4214541 1 18413105035365240943 4409770 3 17756413877292515292 5104073 3 18412543210508492882 633830 44 17095244713381156029 6992083 37 18341903943895431017 7097593 13 18340208582759114813 7364860 26 18268425918136401648 7471813 234 17914594284699164319 9709674 26 18263083369482931659 9981440 41 17472974481193320896 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 406.68 8.36 2.93 0.8 1.16 0.89 0.08 -3.73 1.32 0.14 -0.36 -0.57 -0.11 -0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 915.814 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 211.2 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2010.09.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.68 10 0.28 11 0.28 12 -0.17 13 0.42 14 -0.29 15 0.03 16 0.09 17 0.54 18 -0.15 19 0.08 2 -0.68 20 0.08 21 0.08 22 0.56 27 0.15 28 0.37 29 0.15 3 -0.68 30 0.4 31 0.4 32 0.4 35 0.45 4 -0.36 5 -0.36 6 -0.57 7 -0.53 8 -0.73 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 4 5 20 21 22 rings 6 15 16 18 19 20 21 rings 6 8 9 12 15 16 17 rings 6 9 10 11 12 13 14 rings 22 4 4 0 0 0 0 0 1 5