59693507 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 16 8 7 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 3 1 1 1 2 2 3 3 3 4 4 5 6 6 6 7 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 22 5 7 8 16 4 5 6 7 9 8 11 23 24 10 14 12 25 13 26 27 28 29 13 30 32 15 31 17 18 19 33 34 20 35 21 36 37 38 39 22 40 22 41 42 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 8 2 5 14 15 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 -1.4778 1.0075 -1.708 -2.9976 -0.7877 -1.3869 -3.0717 0.5951 -4.1544 -4.3024 -1.707 -5.3842 -5.4556 1.5444 3.004 1.2515 3.8208 3.5736 1.6931 5.2071 4.9598 5.7765 -1.9513 -0.3369 -4.1328 -4.3664 -2.7681 -1.4401 -1.1447 -6.2953 1.205 -6.4231 2.0383 0.3425 3.3912 2.9531 0.9255 2.6026 1.8886 5.8431 5.4034 6.8559 1.5503 -1.2526 -0.4351 0.0138 0.2579 -1.5846 1.1289 0.0052 -0.5442 1.731 -2.8922 0.0531 1.1724 0.9064 0.748 -1.1694 1.6352 -0.2896 -2.5263 1.4849 -0.44 0.4473 -1.522 -1.5805 -1.4095 2.6021 -2.9789 -3.7411 -2.978 -0.3597 1.8798 1.6199 -0.4384 -0.8772 2.4481 -0.9885 -3.2814 -2.8522 -2.4989 2.1755 -1.2474 0.3301 0.9771 0.5656 -0.538 -0.3635 0.0961 -1.358 0.462 0.0805 -0.9261 0.7585 -0.6499 -0.633 0.1959 -0.3727 -0.4116 1.9456 0.2894 -1.1496 2.451 0.2526 -1.1865 -0.4855 -2.2966 -1.6686 -1.5801 1.4025 -0.4018 -1.287 0.2849 -1.0582 -0.7263 0.4092 2.1675 2.4859 0.8699 -1.7055 2.251 1.9353 3.5267 0.7986 -1.7617 -0.5143 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 038ED9C300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.0744 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.368 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 18342182184372086391 11315181 36 16630532851616351128 11370993 70 17918278649421811454 11578080 2 15840408488290092794 12107183 9 17339017234664520952 12236239 1 18410011026724341245 12516196 113 12751520674106833432 12644460 14 18041275461438105915 12788726 201 17203055071353304256 12916748 109 18272940426890864405 13533116 47 18260827052217894770 13583140 156 17894632574066963057 13631057 29 17969786470285324651 13782708 43 14764051424813240989 15183329 4 18060143106967210628 1813 80 17756695343985610394 18681886 176 18060131068253273777 200 152 15554455084992862044 20681677 155 18343300379370583243 21033650 10 15911395037833699040 21054139 6 18114457980678741435 21267235 1 18131073775218271069 23402539 116 17918273147299971925 23536379 177 17775007868779778108 23558518 356 17756709998255060016 23559900 14 17489298715624250232 25147074 1 18263342789918920731 3004659 81 18060145306528393644 34797466 226 16630252510369127588 34934 24 18411416228422852124 3545911 37 18131636703359583580 404807 14 16335295034352862822 4073 2 18339644564076287534 4214541 1 18131635594872905876 4340502 62 17603874386122809315 465052 167 14779270808719525872 474 4 18113622317471155284 5104073 3 18131636694452858962 5283173 99 17917996057289782456 59755656 215 18341338803745819164 59755656 520 18040715891982850194 633830 44 18260828258707974964 7495541 125 15626216952877824372 9709674 26 17775016682305767350 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 445.75 12.27 2.25 1.5 2.75 1.28 -0.84 -5.32 2.96 -0.38 -0.71 0.74 1.05 -1.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 946.587 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 7 6 5 8 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.08 10 -0.15 12 -0.15 13 -0.15 14 -0.18 15 0.03 16 0.28 17 -0.15 18 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 25 0.15 26 0.15 3 -0.18 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 4 0.33 40 0.15 41 0.15 42 0.15 5 0.33 6 0.51 7 0.04 8 0.12 9 -0.15 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 4 1 2 acceptor 5 1 3 4 5 7 rings 6 15 17 18 20 21 22 rings 6 4 7 9 10 12 13 rings 22 0 0 0 1 0 1 0 1 1