60193053 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 38 39 40 41 42 16 9 8 8 8 7 7 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 1 1 1 1 1 1 2 3 3 6 6 7 8 8 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 4 5 6 16 25 12 35 9 10 13 9 10 11 26 12 27 13 28 14 15 29 30 17 18 19 31 32 33 34 20 36 21 22 20 37 38 23 39 24 40 25 41 25 42 2 2 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 8 9 11 10 26 2 1 9 6 8 12 27 1 1 10 6 13 8 28 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -4.2572 4.4993 -0.1686 -4.7041 -4.7102 -2.5432 -1.3298 -0.55 -1.621 -1.7019 0.2677 -1.3157 -1.4954 1.6616 -0.4213 -4.581 2.3664 2.397 0.2834 1.6772 2.7075 2.7966 3.4178 3.507 3.8176 0.0863 -2.047 -2.1536 -2.153 -1.096 -1.5058 -5.6621 -4.0942 -4.2204 0.0088 3.4532 -0.2529 2.2259 2.4024 2.5657 3.6593 3.8186 -0.5758 -3.3039 -0.247 -0.6876 0.4899 -0.6106 -1.8095 0.1828 0.0775 -0.0465 1.4996 -0.7736 -1.0252 1.4864 2.71 -2.1193 2.6833 0.2429 3.9071 3.8937 -0.4587 -0.2538 -1.6567 -1.4518 -2.1533 -0.7142 1.0436 0.8736 -0.7732 -1.8091 2.7496 -2.2765 -2.9237 -2.0732 -0.8178 2.6925 4.8497 4.8258 -0.0862 0.2818 -2.2034 -1.8386 -0.1815 -0.1454 -2.996 -1.5518 0.684 -0.1585 2.8422 -0.0341 -1.1311 0.9568 0.107 -2.3401 2.0035 0.1568 0.1841 0.6304 0.284 0.0787 0.311 0.3609 1.2436 -1.1621 1.168 -1.2378 -0.0728 -0.0705 -1.4356 1.3483 -3.0449 -2.0587 0.1436 0.6306 0.0756 1.6585 -3.7629 0.3245 0.37 0.4596 2.2187 -2.0797 2.0747 -2.2035 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396791D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.4821 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 16894862855668066630 10906281 52 18262801886328100672 11578080 2 17462034203479735341 12107183 9 18270973332539138529 12363563 72 18339645542706540142 12422481 6 17629785400060544025 12553582 1 18337690623948788274 12592029 89 17911809281817578853 12788726 201 18120111484843025272 13140716 1 18127408956565292712 13533116 47 18264212585890464947 13583140 156 18194963178745649935 13911987 19 18045525233695544740 14178342 30 17554586758461903608 14863182 85 16457739363287777450 14866123 147 17906454320824388995 15042514 8 17908708332541365664 15219462 58 17975447855281969577 16752209 62 17823413795019767856 17349148 13 17346606296206432487 17492 89 18269278018574135275 1813 80 18202002101483060254 19930381 70 18410290306983774507 20645477 70 18267870660284446937 20832881 197 18261110721432172841 23559900 14 17895194462472469885 23598288 3 17833014671099276508 3286 77 18187354450437927647 3421961 26 18412825815277970440 394222 165 17628637754006417273 463206 1 18261670389583324075 484985 159 17686050596571993622 7808743 9 9365617523237067826 7970288 3 18339640032164143190 81228 2 18122335779902762712 8272917 22 18196660819998111249 9709674 26 18190182484707803219 9981440 41 17476343381037516929 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 483.49 8.02 3.83 2 5.93 3.43 0.42 -6.52 0.12 -4.17 -0.84 0.94 -1.22 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1022.915 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 10 18 12 19 17 24 22 7 11 27 25 14 26 20 6 13 16 9 8 23 2 4 3 5 21 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.33 10 0.49 11 -0.11 12 0.28 13 0.38 15 -0.15 16 0.11 17 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.19 3 -0.68 31 0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 5 -0.65 6 -0.75 7 -0.56 8 0.11 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 4 6 8 9 10 rings 6 11 14 15 17 19 20 rings 6 18 21 22 23 24 25 rings 25 3 3 0 0 0 0 0 1 1