70443889 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 8 8 8 8 8 7 7 7 7 7 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 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 19 20 20 21 23 11 14 12 33 13 35 17 38 20 39 11 18 19 19 21 18 23 22 23 22 41 42 12 15 13 24 14 25 17 26 16 27 28 20 29 30 31 32 21 34 36 37 22 40 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 11 1 6 12 15 1 1 12 2 11 13 24 1 1 13 3 12 14 25 1 1 14 1 13 17 26 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 -2.0766 -1.1272 -3.6588 -3.0016 -0.3674 0.3245 1.8828 1.7135 4.0602 4.813 -1.0562 -1.4504 -2.942 -3.0861 -1.0943 -0.7312 -2.8553 1.5103 0.5998 -0.726 2.4637 3.7812 3.0243 -0.9503 -3.3108 -4.0518 -0.4067 -2.0984 0.2609 -1.4328 -1.8449 -3.5847 -0.1614 -0.1631 -4.6026 0.0022 -1.7169 -2.8526 -0.3722 3.2838 4.6075 5.7623 -0.1265 -0.3167 0.061 -2.2764 4.6664 -0.2565 -0.8724 0.0755 -0.3872 -1.0767 0.0895 -0.8365 -1.0419 -1.0319 1.5869 2.4441 -2.3965 -0.242 -0.6408 3.9265 -0.6269 -0.6946 -0.0266 -1.8081 -1.9509 -0.6293 1.8199 1.8769 2.1971 2.2733 -2.7691 -3.1253 -0.2167 -0.7353 -0.0857 4.1421 4.2544 -3.159 5.6063 0.2126 -1.3068 -1.1185 0.8113 -2.6426 -1.7341 2.3669 1.4833 0.3621 1.8326 -1.6028 -1.1176 1.0467 -0.1977 -1.3673 -1.1865 0.3247 -0.5391 0.6695 0.9613 -0.3154 1.6476 0.3244 0.6138 0.172 -1.9132 -1.2651 -1.6707 0.65 -1.3603 -0.8692 1.0625 1.4952 0.767 0.5946 -2.684 2.4079 -1.5515 -0.4641 -0.0056 2.7468 1.2342 -2.9389 2.0095 0.7018 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0432E37100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.2227 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.896 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17823968147008150365 11640471 11 17754737126492351708 12403814 3 17846491543670577116 12596599 1 17749963146026101726 12707595 3 18338516473040045015 12714826 92 17774735155773604830 12788726 201 18265883662706410193 12892183 10 14333133000154919622 133893 2 17767103668856187525 13583140 156 17199630067433216578 13681431 1 18057313101434460305 14115302 16 17822279172277024343 14787075 74 17612050556228972284 14863182 85 16025092588909389667 15906896 17 18123756352877567697 16945 1 18339938003861252581 17357779 13 17416943106933394949 1813 80 18059863912407065943 200 152 17894905235222480974 20361792 2 18272364321494683751 21304303 282 17831553415297548820 21524375 3 17404581078469209185 22182313 1 17246659757445265275 23419403 2 17972597972370976009 23557571 272 18341888546559020016 23558518 356 17905890271422850799 23559900 14 17895463792078167946 5845 1 10842691414767716245 6442390 28 17340700604326662417 6786 2 17046869281287558217 81228 2 18270397166444242025 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 419.08 6.42 3.27 2.13 4.87 6.14 -0.4 -4.49 -0.38 -2.35 2.26 -0.38 -0.59 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 896.296 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 25 29 27 24 12 14 16 4 23 11 6 28 8 3 22 9 17 21 13 26 18 7 20 2 15 19 5 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.56 10 -0.9 11 0.54 12 0.28 13 0.28 14 0.28 17 0.28 18 0.11 19 0.04 2 -0.68 20 0.28 21 0.23 22 0.41 23 0.47 3 -0.68 33 0.4 34 0.15 35 0.4 38 0.4 39 0.4 4 -0.68 40 0.15 41 0.4 42 0.4 5 -0.68 6 0.05 7 -0.57 8 -0.57 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 3 6 7 19 cation 3 6 8 18 cation 3 8 9 23 cation 5 1 11 12 13 14 rings 5 6 7 18 19 21 rings 6 8 9 18 21 22 23 rings 23 4 4 0 0 0 0 0 1 3