60194003 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 49 50 51 52 53 54 55 56 57 58 59 60 16 8 8 8 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 14 16 16 17 17 17 17 19 19 19 20 21 21 21 22 22 22 23 23 24 24 25 25 27 27 28 28 30 30 31 32 32 32 26 30 18 23 55 29 32 10 11 19 12 14 18 15 20 43 26 31 10 11 12 13 33 34 35 36 37 38 15 16 15 23 39 20 25 18 21 22 40 26 41 42 27 24 44 45 24 46 47 48 49 50 51 28 52 29 53 29 54 31 56 57 58 59 60 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 14 6 23 15 39 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 2.2987 1.094 -2.0564 -6.1399 1.7399 0.7062 -2.9144 4.1039 0.3988 0.9393 0.8392 1.1964 -1.127 -0.7084 -1.5492 -2.2579 3.0166 1.5305 1.9173 -3.3735 3.881 3.9592 -0.8595 5.037 -2.4795 2.858 -4.687 -3.7883 -4.8748 3.8435 4.6674 -7.2108 0.1782 1.5314 1.3599 0.0698 2.26 1.0415 -1.0223 3.1352 0.9553 2.3677 -3.5024 3.5497 4.0854 4.1944 3.6646 -0.894 -0.0313 5.6506 5.691 -1.6532 -5.4891 -3.949 -2.1316 4.0684 5.6968 -8.1428 -7.25 -7.1748 5.2689 -4.3442 -4.2139 2.0457 1.5824 -2.4114 -1.5654 3.4337 0.0292 0.6381 1.3735 -1.161 -0.2645 -2.7905 -1.5676 0.5684 -2.9355 -3.3012 2.8325 -0.2787 -2.9948 -4.0019 -3.459 -3.4828 1.9417 3.7348 0.1863 2.4187 1.5532 5.57 4.487 1.1084 1.105 -0.0374 1.2979 2.1424 -1.0057 -1.2489 -3.4963 -1.9843 3.3301 2.6734 -2.3856 -3.7368 -2.0534 -3.8898 -5.0403 -2.7311 -4.1509 -2.6726 -4.2418 2.6406 -0.5387 3.48 -4.6345 6.4932 4.4143 1.6706 0.6347 0.375 0.2777 -1.0988 1.747 -0.4668 -0.3477 0.1286 0.1963 0.041 0.1704 -1.1503 0.8037 0.7491 0.1456 0.3827 0.2568 -0.0484 -0.7233 -0.5878 -1.0038 0.0075 0.5535 -1.3189 1.7479 -0.3444 -0.2833 -0.2505 -0.1313 -0.4246 -0.3448 0.959 0.7341 -0.3761 -1.7896 -1.7765 1.7648 0.9157 0.5839 1.8312 -0.3969 -1.2648 -1.1835 -1.9929 0.254 1.2897 1.0687 -2.3806 -1.1276 2.566 1.9357 -0.7549 0.0916 -0.3657 -0.0698 -0.5984 2.6204 1.4734 1.0582 -0.4962 0.6107 -1.1889 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CD300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.1893 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.232 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410854391631234759 102385 1 18264777725565524883 10290309 65 17979927325783252536 10930396 42 18044072589930700834 11621639 336 17767680930147971063 12107183 9 18190443026357642808 12166972 35 18199745839446495257 12788726 201 17686348564476042690 12925494 130 18336823220859499464 13540713 4 18187373151374439747 13590594 115 17907589029662326025 13911987 19 17754765760902391886 140371 6 18197789799196233562 14725015 67 17979060593252174970 14844126 61 17183617131735353040 14849402 71 18340494348556341153 14955137 171 17905072277483861243 15198563 99 17693381036446790860 15230672 131 18192433190302444548 15439362 3 18410571790487142012 15775530 1 18044400393701300435 15927050 60 18268711791006727486 16728300 4 17393862373997505810 16988056 13 18194109725214792581 17980427 26 18342728654667615164 18470217 77 16327635286577024456 18681886 176 18196363728863210283 19246450 95 18124859408671560904 20238998 120 18123748647875160724 21049683 271 18116727226343550476 22311459 1 18192992622213049715 23559900 14 18411132494578193289 24771293 8 18127400164640202170 24771750 20 18336840748298911244 255183 313 17261334994268904722 3178227 256 18045519529925987691 4409770 3 17617650398882072429 5171179 24 18264507198307484202 5265222 85 17903654217524210972 6004065 56 18339075978165886102 9896288 288 17758959607767365160 9981440 41 18121498217886874953 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 624.86 11.06 8.78 1.11 13.7 4.48 -0.17 6.79 1.53 -15.63 -1.16 -0.35 -0.75 3.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1355.181 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 23 18 3 8 4 27 25 26 14 24 28 9 17 22 5 11 16 13 15 12 20 19 2 21 10 7 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 35 1 -0.08 10 0.21 11 0.21 12 0.3 13 -0.16 14 0.48 15 -0.33 17 0.05 18 0.58 19 0.45 2 -0.57 20 -0.15 23 0.28 25 -0.15 26 0.2 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 -0.11 31 0.08 32 0.28 4 -0.36 43 0.27 5 -0.69 52 0.15 53 0.15 54 0.15 55 0.4 56 0.15 57 0.15 6 -0.66 7 0.03 8 -0.57 9 0.16 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 acceptor 4 17 21 22 24 rings 4 5 9 10 11 rings 5 1 8 26 30 31 rings 5 7 13 15 16 20 rings 6 16 20 25 27 28 29 rings 6 6 9 12 13 14 15 rings 32 1 1 0 0 0 0 0 1 1