3145896 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 8 8 8 8 8 8 8 7 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 6 -1 8 1 1 2 3 3 4 4 5 6 7 8 9 9 9 9 10 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 18 18 18 19 19 19 22 22 22 23 23 23 24 25 25 25 26 26 26 27 27 28 28 16 17 24 29 20 53 21 8 8 29 13 14 22 23 11 16 17 30 15 24 31 18 19 25 26 16 32 33 17 34 35 20 21 20 36 37 21 38 39 40 41 42 43 44 45 27 46 47 48 49 50 51 28 52 29 54 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 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 1 1 2 1 1 1 1 1 1 1 1 2 1 11 10 15 24 31 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 -1.6697 -1.7826 1.3464 1.6052 -0.5425 3.5812 3.0445 2.9097 -4.2264 -1.2915 -0.2903 2.2999 -3.3472 -3.4096 0.4813 -2.0879 -2.1504 2.123 0.9375 1.3391 0.2467 -5.4029 -4.803 0.5716 3.3205 2.8306 0.6939 1.6536 2.0196 -0.7997 -0.868 -3.9034 -3.0415 -3.1065 -4.0105 1.6075 3.1177 1.0591 0.2577 -6.0127 -5.0477 -6.0564 -5.4491 -4.0178 -5.4052 3.0136 4.301 3.4533 3.7994 2.1396 2.9621 0.1779 2.1888 2.0277 -1.6098 2.7525 1.7092 -0.2729 -2.2759 4.3989 2.9643 3.3984 0.1495 0.421 0.0793 -3.4605 -1.1018 1.2867 -1.1542 -0.8129 1.5908 -2.5321 -3.655 -1.2813 -2.3454 -0.1943 0.5911 1.2864 -2.8729 -4.8245 2.0002 2.9925 2.7728 0.7533 -0.1059 -1.8938 -1.4973 1.0288 2.2023 -3.0625 -2.2685 -4.2148 -4.2268 -1.0051 -0.516 0.6727 1.469 0.8525 -0.207 -1.8951 -2.7455 -3.537 -4.7185 -5.2948 -5.5139 1.855 -0.6198 3.769 -1.7856 -0.3185 -0.1385 -1.787 1.978 -0.1111 -1.6838 -0.5014 0.0084 -0.5717 0.5223 0.0387 -0.1567 0.6455 0.1508 -0.9444 -0.1363 -1.1766 0.715 -0.8812 1.0349 0.9409 -1.3509 0.8652 1.0356 -0.4384 1.9926 1.6808 0.3731 -1.4968 1.4377 -0.6727 0.8189 1.6673 0.7024 -1.9886 -1.5603 1.6505 0.071 0.5265 1.9264 1.0899 -1.2367 -2.0679 -1.7998 1.4204 0.5629 1.8974 -0.9395 -1.147 0.4033 2.9304 -2.4824 2.3333 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003000A800000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.6529 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.14 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 17833562558782427483 107951 10 18051423064994307660 11045515 52 17829619357348589716 11578080 2 17752465586729179109 12156800 1 15866065604771784330 12160290 23 17108723875402056355 12553582 1 18127414441222581951 12788726 201 16822761250873072049 13004483 165 17471285158880755650 13140716 1 18198893906512349785 133893 2 18049685694762023455 13681431 1 18196074569604262696 14081887 123 17473524872920571578 14787075 74 18263646173618572090 14955137 171 17981900644370324539 15230672 131 18119534486985755716 1813 80 17915177914862366015 18785283 64 18334294292301297754 20028762 73 17333658670722478359 20600515 1 17553203198966713532 21120745 212 17693954998775206926 22907989 373 17112132400155641380 23366157 5 18408321068873239189 23557571 272 17551507747783926655 23559900 14 18189887635582617109 23566358 27 18411415129317834991 283562 15 17479438484979102239 3298306 158 18268434701602679620 35225 105 17253116114759568678 4409770 3 17544474618709075942 458136 41 18338803428526810001 5265222 85 18122911091072962844 6442390 28 17979642556481586931 6669772 16 18340487893309873764 6786 2 18121504814993700858 81228 2 17336755513170368120 9981440 41 18120931973629954778 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.74 7.16 5.8 1.59 6.46 6.55 -0.08 -6.29 0.54 -7.28 -0.09 -0.21 0.19 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1185.059 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 7 48 54 32 55 43 46 50 10 37 40 39 19 6 52 36 8 41 26 53 49 47 31 33 5 24 35 18 34 51 4 25 45 22 29 44 42 16 14 38 21 30 28 23 3 27 11 20 13 17 9 1 15 2 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.57 10 0.12 11 0.32 13 0.06 14 0.06 15 -0.12 16 0.45 17 0.45 18 0.14 19 0.06 2 -0.57 20 -0.06 21 0.49 24 -0.04 27 -0.15 28 -0.15 29 0.22 3 -0.28 4 -0.53 5 -0.57 52 0.15 53 0.45 54 0.15 6 -0.52 7 -0.52 8 0.96 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 10 anion 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 3 12 25 26 hydrophobe 3 9 22 23 hydrophobe 5 3 24 27 28 29 rings 6 12 15 18 19 20 21 rings 6 9 10 13 14 16 17 rings 29 1 0 1 0 0 0 0 1 15