68773251 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 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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 17 10 17 10 4 5 18 19 6 20 21 7 22 23 24 25 26 8 27 10 28 11 12 13 14 29 15 30 17 31 16 32 16 33 34 35 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 7 5 27 8 10 28 3 1 13 9 31 17 1 35 3 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 0.0656 0.8577 5.7744 7.1609 4.7835 8.1588 3.4299 2.312 -3.6923 1.0131 -4.7157 -3.9831 -2.3049 -6.03 -5.2972 -6.3208 -1.2117 5.8459 5.4096 7.1028 7.5236 4.7193 5.1473 8.2653 9.1424 7.8416 3.3894 2.333 -4.5062 -3.2113 -2.1875 -6.827 -5.5246 -7.3441 -1.2423 0.6635 -1.5206 -0.1929 0.4108 0.2791 -0.0832 -0.3396 0.3775 0.3827 -0.309 1.3141 -0.9814 0.8396 0.8813 -1.4143 -0.4829 0.1754 -1.288 0.087 1.5045 0.1484 1.3739 -0.0061 -1.1717 0.3621 0.1892 -1.426 1.4621 2.381 -1.7323 1.8039 1.6064 -2.4764 -0.8199 -0.7636 0.0422 0.1922 -0.2963 -0.071 0.7696 -1.1062 0.5672 0.3919 0.0479 0.2033 -0.1276 0.0468 0.2344 -0.3043 -0.1297 -0.3052 -0.1551 -0.2778 -1.2928 -0.1188 0.9297 0.7548 1.7641 -1.0605 -0.9271 -2.1179 0.584 0.3804 -0.1305 0.1949 0.7237 -0.4411 -0.1274 -0.442 -0.6906 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0419658300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.3804 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10066227 49 17774730745502114710 10087517 78 15936682675727401061 10968037 39 18261109677966109547 11315181 36 18342741827896371929 11524674 6 16487252188080595495 12091667 2 17967816042036299001 13288520 33 18413387653399214865 13533116 47 16660631926819030976 14123256 10 18187365436995821890 1420 363 17846780714933218145 14251764 18 17967529078122941762 14251764 46 18410291410673688213 14729087 3 11458416947164483399 14933364 13 18343582954033209496 15048467 5 15574716902670803344 15183329 4 15913609454478288958 15716309 27 14333407856755351392 15849732 13 18342458162544349892 17834076 25 16225765211723415096 18681886 176 18410850005635981136 21095086 128 16630804426450709015 21150785 3 18333735728258493748 21267235 1 18411702127854200651 21315759 40 14261348072210463853 21709351 56 18335692867192740925 220451 1 18186798067278505811 22224240 67 13984664772186015600 2297311 6 18130790053087798585 23035841 295 18412823581668181658 23081809 10 17749102258422631008 23402539 116 17313379016086443821 23521765 1 18342457041272866536 23559900 14 18340476846854565537 246663 6 16988567905448261548 328311 84 17275107241169329222 33532 11 16128379251391858862 335352 9 18408878530892600381 347723 3 12103846761232807710 3545911 37 18201717353440660810 42788 4 18412259540856344665 4325135 7 18260266351904086006 445580 37 18411985719459153500 5486654 2 18335137592060982226 5758199 1 17676488345887043664 57583515 80 17821730541565096432 59755656 215 18130791140210357854 59755656 520 18114175358803649738 6438161 24 18340487756831470670 7062679 117 18260829319507037139 8209 1 18410292510844757428 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 338.11 22.25 1.17 0.77 26.2 0.16 0.05 -0.14 5.26 -1.63 0 0.81 0 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 678.098 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 197.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 36 35 34 43 21 55 17 3 46 31 66 39 33 37 65 26 53 7 56 61 10 16 60 63 5 68 42 22 8 20 41 52 47 12 40 44 4 11 24 15 67 25 54 2 48 32 45 28 6 14 13 23 27 38 51 58 30 49 29 9 62 18 64 57 59 50 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.23 10 0.71 11 -0.15 12 -0.15 13 -0.18 14 -0.15 15 -0.15 16 -0.15 17 -0.07 2 -0.57 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 5 0.14 7 -0.29 8 -0.14 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 6 hydrophobe 4 3 4 5 7 hydrophobe 6 9 11 12 14 15 16 rings 17 0 0 0 2 0 2 0 1 1