70466444 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 8 8 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 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 5 6 9 7 8 12 10 20 11 21 13 22 14 23 17 24 15 25 15 26 18 27 16 28 16 29 30 31 19 32 33 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 9 3 24 17 32 19 2 1 12 4 27 18 1 33 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 0.4826 -0.189 -4.2388 4.2309 -4.5453 -5.2477 5.2095 4.6009 -2.8669 -5.861 -6.5632 2.807 6.5583 5.9497 -6.8698 6.9283 -1.7684 1.8 -0.4171 -3.797 -5.0279 4.9383 3.8642 -2.7485 -6.1011 -7.349 2.5839 7.3204 6.2384 -7.8944 7.9785 -1.819 1.9399 0.4969 -1.7279 -0.2489 0.4039 1.0817 -1.1287 1.3977 -0.9375 -0.7191 1.5327 -0.6778 0.7709 1.05 -1.2853 0.653 -0.2915 0.0681 0.0944 -0.5327 1.7973 -2.1691 2.4481 -1.7367 -1.7972 2.5676 -1.3625 1.6758 1.8236 -2.3299 1.0038 -0.5623 1.1457 -0.7853 0.2049 0.3406 0.021 -0.1718 0.3055 -0.371 -0.1915 -0.076 0.1332 0.198 -0.4786 -0.2519 -0.1157 -0.0002 -0.194 -0.02 0.1226 0.3102 0.2346 0.6333 -0.598 -0.2644 -0.0722 0.2198 0.4239 -0.7839 -0.8125 -0.131 0.0711 -0.2768 0.0383 0.0135 0.9234 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04333B8C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.1893 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10066227 49 17417257533215770646 10730089 173 18341894078703848057 10835480 77 18262519329240858736 11315181 36 18060702801936840793 11524674 6 15913325819159461407 11719270 70 17632296748874478702 12091667 2 18412546526993449283 12166972 35 18412265064206113969 12236239 1 18411418414376556907 12516196 113 17775565347150618888 12616971 3 13912330126418219778 13167372 99 18410294679386919800 13533116 47 18272088263099773026 13668630 136 14692572134815090125 14123256 10 13973966501781478212 1420 363 11887957657192437124 14251752 14 18272650138482818369 14251764 18 18408603669289513628 14251764 46 18410572889940065408 14933364 13 18409730664160023417 15183329 4 18411702067054680688 15778101 99 18341334406153365105 19489759 90 18272934921275417569 20281389 69 18260265248134862117 20621476 8 18114179705109313716 21150785 3 17846778528932040429 21236236 1 18339080393735599257 21267235 1 18339924913924527947 21315763 28 18412262843612251188 22224240 67 13912324607374461369 23198884 109 18334858320887576737 23402539 116 18272367581295824509 23536379 177 18412545405305313138 23559900 14 18271237339588626001 29717793 49 18272938211309946214 300161 21 18059853995944783774 3004659 81 18409168801571637450 3014965 18 18114457860535688770 328311 84 18186809071153653027 397830 11 15286505286224688221 4073 2 17968663834352952594 42788 4 18411138043433294640 4463277 17 18409729560300628856 59755656 215 18335141951542640182 59755656 520 18113613512994310187 8209 1 18410855468718102901 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 379.27 22.65 1.44 0.66 1.15 0.01 -0.01 2.42 -2.11 0.01 0.01 -0.13 0 -0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 805.033 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 31 16 2 38 3 21 34 39 30 40 33 22 10 4 23 6 28 7 20 15 32 19 17 26 25 37 8 12 9 27 29 5 35 18 14 24 36 11 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.23 10 -0.15 11 -0.15 12 -0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 -0.07 19 0.71 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.03 30 0.15 31 0.15 32 0.15 33 0.15 4 0.03 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 2 acceptor 6 3 5 6 10 11 15 rings 6 4 7 8 13 14 16 rings 19 0 0 0 2 1 1 0 1 1