1253520 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 43 44 45 46 47 48 8 7 7 7 7 7 7 7 6 6 6 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 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 9 11 11 12 12 13 14 14 15 15 16 17 18 18 19 20 20 21 22 22 23 23 24 24 26 26 26 27 28 28 28 29 29 29 25 8 9 14 10 11 30 9 15 10 17 12 25 35 13 25 36 21 10 16 18 13 16 19 20 26 17 22 31 24 19 32 33 21 34 28 23 37 27 29 27 38 39 40 41 42 43 44 45 46 47 48 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 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 38 39 40 41 42 43 44 45 46 47 48 7.5401 -1.5504 0.5729 -3.0489 -0.9551 5.4162 5.5837 -0.3757 -1.78 -0.7479 1.8263 4.1506 4.2531 -2.4167 -3.277 2.9536 -2.2167 1.9365 3.1642 -1.7654 -0.5138 -4.5715 -4.8342 -2.4901 6.3412 -3.7639 -3.789 0.5873 -6.2295 0.6343 2.8886 1.0633 3.2456 -2.1434 5.6278 5.9384 -5.3934 -1.6793 -3.7392 -4.1958 -4.4459 -3.9671 0.342 1.5007 0.7973 -6.742 -6.7934 -6.2443 1.0836 -2.218 -0.4588 -0.4269 1.3514 0.1612 1.6203 -2.6807 -0.8522 0.0244 0.0959 0.3223 1.2159 -3.2135 0.8962 -0.2551 1.7968 1.0053 1.5791 -4.3965 -4.0074 1.393 2.76 3.1609 0.9696 -2.9562 3.6477 -4.8817 3.2636 -1.2852 -0.9495 1.2664 2.2725 -5.3952 -0.4351 2.2701 0.6969 3.8683 -2.2443 -3.8835 -2.593 4.7176 -5.9379 -4.6661 -4.7344 3.2371 2.6547 4.2929 -0.5213 0.0318 -0.3852 0.0929 -0.3227 -1.0304 0.7036 0.5039 -0.043 -0.2478 -0.0694 -0.4666 0.5954 -0.3318 0.021 -0.8251 -0.1893 1.0099 1.355 -0.0813 0.4322 0.1545 0.084 -0.2583 -0.3111 -0.8779 -0.1232 0.8702 0.2302 -0.9743 -1.6556 1.604 2.1834 -0.2468 -1.8208 1.3943 0.3153 -0.421 -1.7092 -1.2715 -0.1028 -0.1839 0.7193 0.3061 1.9346 -0.7365 0.9452 0.6046 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0013209000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.0619 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.142 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18338801108949518993 10190206 1 18341319064276600031 10290309 65 18191863414279640708 10319926 262 18269820052410936904 10411042 1 17906454686134875511 107951 10 18413389817271688590 10940486 97 18261964058520301284 1100329 8 18121215652748093395 11049842 53 18117020843831286118 11056379 131 18337674247312230966 11796584 16 18412547596888906750 12107183 9 18191013518441706754 12788726 201 17973455582755813159 13140716 1 18263640671981834635 138480 1 17329990192745469499 13911987 19 18262501603900701709 140371 6 17978224186450152831 14068700 686 17838335542974319216 14790565 3 18267023843020932664 14866123 147 18411135878907350003 15042514 8 18192998334213416483 15230672 131 18336267830850625374 15250474 111 18189038928792183250 15361156 5 18054229005883703902 15463212 79 18334288760362327994 15629462 23 16844746230631004272 15927050 60 18340765949334887359 16087824 20 18338799018550685647 16988056 13 16027298630083644036 17913733 40 18196109767673657001 17980427 26 18052245198949039815 18785283 64 17831857954538393155 20642791 13 18341609373579324503 21033648 29 18341607114173884456 21133410 127 17681558026400132372 21133410 171 17260126502716615446 22122407 14 15574705919701275255 23559900 14 17906727356290706290 23569943 247 14763251951385889060 249999 5 18048316652619679995 255183 313 18270421472191483339 283562 15 18338508755411387343 3610482 184 17895772789300361204 4058900 60 18197224646083059697 4073 2 18339643438879206488 508706 21 18270954764841577424 5265222 85 18338245963204609284 5385378 56 18194127304985199553 57124632 79 18048869706778625041 5969126 39 18057596767023704143 59755656 520 18408880707338381812 6669772 16 18199473168588486151 6700243 42 17550150195111325846 77188 2 17473826607516531791 7808743 9 18409446986002558368 9981440 41 18334864866349196889 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 556.07 13.33 6 0.89 16.97 7.9 -0.08 -15.37 1.36 -7.65 -0.81 0.64 0.05 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1251.75 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 17 18 11 13 14 7 5 6 9 8 3 19 21 12 20 16 1 15 4 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.57 10 0.41 11 0.1 12 0.12 13 0.12 14 -0.33 15 0.31 16 -0.15 17 0.31 18 -0.15 19 -0.15 2 0.59 20 -0.15 21 0.11 22 -0.15 23 -0.14 24 -0.15 25 0.69 26 0.18 27 -0.15 28 0.18 29 0.14 3 -0.6 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 36 0.37 37 0.15 38 0.15 4 -0.62 42 0.15 5 -0.62 6 -0.55 7 -0.55 8 -0.71 9 0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 3 donor 1 6 donor 1 7 donor 1 8 acceptor 3 2 4 9 cation 3 3 5 10 cation 5 2 8 14 20 21 rings 5 6 7 12 13 25 rings 6 11 12 13 16 18 19 rings 6 15 17 22 23 24 27 rings 6 4 5 9 10 15 17 rings 29 0 0 0 0 0 0 0 1 6