9606354 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 17 17 9 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 19 20 20 21 21 22 22 22 24 25 25 26 29 30 30 31 31 32 32 33 24 28 29 14 27 15 23 27 13 15 36 10 23 46 26 15 20 21 16 17 26 23 34 35 18 19 18 37 19 38 39 40 24 41 25 42 27 29 30 28 28 43 44 31 32 45 33 47 33 48 49 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 10 -1 9 26 44 12 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 -9.8497 -10.4922 7.1326 5.7425 -5.2003 -2.8609 5.4289 -5.2819 -1.7973 -0.5744 -6.9016 1.7884 -4.1683 4.4457 -5.7161 2.1149 2.7906 3.4436 4.1193 -7.7381 -7.1782 7.5622 -2.8974 -8.8511 -8.2913 0.3849 6.14 -9.1277 7.9938 8.4676 9.3308 9.8046 10.2363 -4.1062 -4.3232 -5.7866 1.3553 2.5512 3.6917 4.8954 -7.5271 -6.536 -8.4886 0.1966 8.161 -1.8645 9.6667 10.5104 11.2775 -2.1697 -2.6559 -3.1538 0.64 0.3742 0.9808 -1.184 1.5274 2.1458 1.6862 -0.23 1.7332 2.3935 0.9974 0.5715 0.8701 2.2285 0.5022 1.8607 -0.7717 -0.4406 -0.8336 1.7399 -1.5241 -1.193 2.1226 -0.5086 -1.7347 -2.1599 0.1917 -2.461 -0.1094 -1.4357 2.6127 3.3263 1.6762 0.4693 2.9021 -0.1698 2.2509 -0.6047 -0.0636 -1.353 2.8093 1.2342 2.7846 -3.4937 0.6889 -1.6702 -1.9943 1.1388 -0.3444 0.3435 -1.6342 1.5889 -1.0737 0.3775 -0.1112 0.2393 -0.1379 -0.2874 0.1265 0.1357 -0.5372 0.7586 -1.1217 0.9701 -0.9102 -1.1138 1.213 -0.0686 0.6234 -0.7389 1.588 -0.5107 -0.345 0.612 -0.0827 0.2049 0.1768 0.4645 0.4504 -0.9442 0.6767 1.2446 1.4242 -1.9404 1.7872 -1.563 -2.1679 2.0032 2.6451 -1.3573 0.2103 -0.8977 0.1656 0.6748 0.6518 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009294D200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.8028 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12679464166326665096 10100884 174 18341328972123307027 10162869 55 17967818246029729300 10533779 47 14835851626162236452 10930396 42 14836406926715735867 11181472 205 10809610507507858212 11386260 185 16443353117026910884 11456790 92 15913328009197149723 11578821 258 9799699186513525355 11607047 74 18117844515685847284 11672396 167 18410572908254292365 12013929 112 13262398847811167250 12013929 94 18413390926454548720 13668630 136 18186800288288625133 14617042 71 10231755595576243394 15198563 99 16008740291451428893 15347590 135 16200439048162576275 15399244 38 18340487867862602943 15510794 2 18411416198553747109 15690457 1 18410854352702073008 1754911 235 11530482233325197578 1818759 1 18410857654856456552 20156587 128 15864338104949417053 2026 5 18409730634417395507 21130935 74 18055917598678769938 212700 22 18334573555375684371 21585482 111 9799690393897227634 21792938 703 18261116283188072194 21895431 317 18336825303929772114 22002106 203 18410291423553399985 22149856 69 13542473068299300736 23524908 199 12107778585524859504 23569917 315 18409455773273836314 23576562 1 14563392777479137743 2851757 41 18409455773321159502 3711267 37 9006776535633971647 406291 66 18411419510031151797 4339292 15 18259981565539491601 44389302 135 18060424590502798463 4516262 110 9007063465503978180 54039377 194 18410009944835616549 5719381 82 18412263943677812499 5937810 71 9007055747700572073 636783 126 17346608456849431942 6691757 9 15769479968367394653 9937071 3 18410856568288013011 9953998 17 13830127295867970053 9962374 69 18410853291776722164 9980921 7 10303814264584707729 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 637.17 45.26 3.08 1.31 9.05 0.61 -0.16 45.23 0.74 -0.39 -0.26 3.31 0.32 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1356.359 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 354 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 50 10 60 64 46 16 29 41 66 2 68 42 53 23 11 72 45 4 26 70 8 18 5 43 14 65 51 7 54 6 27 57 48 35 12 61 34 24 9 62 15 38 39 47 59 30 17 25 3 58 52 20 33 36 21 69 56 55 32 22 13 67 19 37 40 44 71 49 31 28 63 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 47 1 -0.18 10 -0.51 11 0.09 12 0.09 13 0.36 14 0.08 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.09 23 0.57 24 0.18 25 -0.15 26 0.3 27 0.63 28 0.18 29 0.19 3 -0.19 30 -0.15 31 -0.15 32 -0.15 33 -0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.23 40 0.15 41 0.15 42 0.15 43 0.15 44 0.06 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.57 7 -0.57 8 -0.73 9 -0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 10 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 11 20 21 24 25 28 rings 6 12 14 16 17 18 19 rings 6 22 29 30 31 32 33 rings 33 0 0 0 1 1 0 0 1 4