53588735 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 9 9 8 8 8 7 7 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 3 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 13 13 14 15 17 17 18 18 19 19 20 21 22 22 22 23 23 23 15 16 14 23 12 21 8 12 24 9 21 27 9 11 13 12 14 17 15 25 16 26 18 16 19 28 20 29 20 30 31 22 32 33 34 35 36 37 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 2 1 1 1 1 2 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 3.3917 5.1283 -2.0645 -1.1946 3.4516 -0.3425 1.4787 1.0579 1.9441 -2.7238 1.5468 -1.3651 3.3191 -3.0294 2.922 3.808 -3.7262 -4.3374 -5.0343 -5.3399 2.2302 1.3481 -2.4688 -0.6332 0.934 4.0723 0.4731 -3.5094 -4.6503 -5.8147 -6.3588 0.6747 0.7608 1.964 -2.8328 -3.1878 -1.5761 3.3575 1.2511 -1.2591 2.56 -3.0837 0.3875 -1.7956 0.5893 -0.4854 0.8233 1.8876 1.3413 -0.2619 -0.4585 2.111 1.0363 1.628 -0.9357 1.151 -0.1309 -2.9728 -4.1866 -2.5535 -0.5713 2.7745 -1.0345 -1.919 2.6279 -1.9188 1.777 -0.5013 -4.2652 -4.1049 -5.0887 -3.168 -2.494 -3.0512 -0.3017 -0.1561 -0.8741 -0.1215 0.3354 0.1252 0.2754 0.0552 0.1292 0.1176 -0.0903 0.0375 0.0579 -0.3396 -0.1615 -0.0875 0.659 -0.2553 0.7433 0.2862 0.3647 0.5161 -1.3152 0.2735 -0.1498 0.1067 0.3187 1.0264 -0.5894 1.1661 0.3526 -0.3421 1.4351 0.567 -0.4847 -2.1393 -1.7087 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0331B2FF00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.588 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.525 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18342176721547770447 11578080 2 17460306660042467708 12107183 9 17764597517048231481 12553582 1 17977656524907805118 12788726 201 17346045459303302249 13140716 1 18339919441160487368 13167823 11 18342178877605327181 13533116 47 18341889676520326515 13785724 45 17478341838031527311 138480 1 18121499046821142770 14178342 30 18055613252225839219 14790565 3 18265621063879343924 14863182 85 18261682510612944446 15196674 1 18339643348167902627 15250474 111 18342727529855648727 15442244 35 18195809561553283513 17492 89 18337391522495204275 1813 80 17386013836354127541 19591789 44 18266458904755901682 20028762 73 18343015631977349326 20645477 70 18260263014793566179 20739085 24 18186519942751254580 21054139 6 18341324612599126310 21267235 1 18340497749943313205 21421861 104 18262797359125862082 221490 88 18263087621547806690 2255824 54 18408888425652906330 23559900 14 18337665296141495769 23566358 27 18409732846087884062 239999 70 18273225179185831814 25147074 1 18131062707108641791 314173 41 18123477081034794902 33824 294 18408042901158386274 3421961 26 18265332794385209810 34934 24 18412260644995242469 4409770 3 13010998194359060647 474 4 18334577996434905272 5104073 3 18339927009188132761 633830 44 18270119149010864788 7097593 13 18268706121675977831 7364860 26 18337673010308908634 8272917 22 18410579456971480246 9709674 26 18334019358839496715 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 431.21 10.01 4.1 0.79 5.31 3.2 -0.08 -2.24 0.78 -4.2 0.13 0.43 0.28 -1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 925.916 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 3 27 22 7 20 24 12 23 18 21 25 14 5 10 26 6 17 8 19 9 11 1 16 4 15 13 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.19 10 0.09 11 -0.15 12 0.54 13 -0.15 14 0.08 15 0.19 16 0.19 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 0.57 22 0.06 23 0.28 24 0.37 25 0.15 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 4 -0.57 5 -0.57 6 -0.55 7 -0.55 8 0.12 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 10 14 17 18 19 20 rings 6 8 9 11 13 15 16 rings 23 0 0 0 0 0 0 0 1 6