73607 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 55 56 8 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 19 20 20 20 21 23 23 24 24 25 25 27 27 28 28 29 29 30 30 32 32 32 14 15 15 17 11 40 12 41 13 42 19 21 16 47 22 26 32 31 56 12 13 33 14 34 15 35 16 36 37 38 39 18 23 21 22 20 24 43 22 44 45 25 26 46 27 28 26 48 29 49 30 50 31 51 31 52 53 54 55 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 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 11 3 12 13 33 1 1 12 4 11 14 34 1 1 13 5 15 11 35 2 1 14 1 12 16 36 1 1 15 1 2 13 37 1 1 19 6 20 24 43 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 2.6564 2.0066 5.9707 5.8078 4.6245 -2.6011 2.1719 0.124 0.6971 -8.3141 5.2412 4.7155 4.0955 3.7157 3.113 3.0894 1.0122 -0.3086 -2.775 -2.1656 -1.2882 -0.6974 1.3468 -4.2557 -0.9517 0.3665 -4.7578 -5.116 -6.1221 -6.4802 -6.9833 2.0621 5.9552 4.2401 3.5778 4.2038 3.6147 2.5361 3.8417 5.3579 6.4346 3.8726 -2.2715 -2.2808 -2.6108 2.374 1.5127 -1.7119 -4.0997 -4.7459 -6.5014 -7.1465 2.7251 2.3668 2.1459 -8.4853 0.7165 -0.4998 2.1827 2.322 -0.2425 -1.1143 1.0298 1.1981 -4.3706 1.4568 1.2503 1.9915 0.6613 1.1254 -0.1064 1.8858 -1.1979 -0.7455 0.308 0.8474 -1.499 0.5106 -2.4152 0.6154 -2.7253 -3.1795 1.3683 0.1446 1.6506 0.427 1.1799 -4.7758 0.4704 2.9314 1.4562 0.228 -0.9967 2.765 2.2062 2.8822 2.852 -0.6124 0.7652 1.936 0.4013 -2.7499 0.7462 -3.3228 1.7418 -0.4535 2.2384 0.0556 -4.0784 -4.9411 -5.7397 1.9867 0.5317 -1.3504 -1.4002 1.4826 -2.3935 0.0671 3.2192 -1.9473 1.0689 0.2528 -0.6007 0.6288 -1.4237 1.3986 -0.5393 2.5632 -0.7299 -0.6787 -0.0302 -1.3229 -0.0253 -1.3525 -0.1356 0.0453 0.5495 0.4983 1.1061 -0.9461 1.1757 -0.8765 0.1845 0.9806 -0.3109 0.3204 -1.975 1.803 -0.1392 2.2165 3.2895 -1.6841 0.9609 -2.8874 0.8346 -1.3735 -2.2193 -0.2242 2.5627 1.0464 1.8859 -1.7741 2.0073 -1.6503 1.5039 -0.0584 1.4935 1.0502 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00011F8700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.9211 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 91.459 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17458070386662391357 10006869 2 18127124170342922053 10074138 170 17750509774803033939 10165383 225 18408609154184348868 11070050 100 18410848850221102890 12107698 1 17417818287976627028 12422481 6 17458614593235945471 12788726 201 17687468283450381183 13533116 47 18265616486087329843 13726171 33 17973454483988666148 13955234 65 18190178984193984027 14461889 52 18041009449309135651 14565420 104 18410853256878517545 14739800 52 18058999606532283233 14840074 17 17676483981942132949 14849402 71 18265897964937196842 15064986 96 17752456817033467570 15183329 4 15626232312002914241 1979834 28 18040438754785484527 20511986 3 18341603782201707709 20554085 129 18410851075130102627 21033648 29 18339644563321959320 21049683 118 18339344366630674914 21130935 74 18116443549372514707 21475661 188 17988353883729035096 221357 26 17060345102093323496 22149856 69 17970088686080652449 22224240 67 18335138709111064957 23559900 14 18337968839267108190 23845131 108 18334297582600493035 24893992 56 18342738529308513747 249999 5 18261673658121630971 25222932 49 16009329702655655201 2838139 119 17775002396859730025 3004659 81 13542469752288934932 34797466 226 17060625478122473805 513532 50 16916773085767381842 5252454 2 18411973659232599911 5385378 56 18334858277489789931 57527295 17 17988920128676720518 57527585 21 17120833892603227812 5758199 1 18410299112309861357 59682541 52 16558758896897125628 7288768 16 17841685685561859544 9658208 31 18339652234102401582 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.85 15.95 3.83 2.01 21.9 6.18 0.68 -15.72 0.38 -4.14 2.14 -2.52 -1.04 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1302.427 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 22 46 36 43 39 20 41 71 26 5 64 47 10 67 60 30 8 34 52 37 13 50 27 56 19 58 3 70 25 53 29 44 4 48 12 28 54 49 6 15 17 7 23 57 59 18 21 38 31 55 61 45 62 32 72 2 42 40 14 16 68 33 69 11 51 24 65 66 35 9 63 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.08 18 0.09 19 0.42 2 -0.36 20 0.06 21 0.08 22 0.42 23 -0.15 24 -0.14 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.08 32 0.28 4 -0.68 40 0.4 41 0.4 42 0.4 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 56 0.45 6 -0.36 7 -0.68 8 -0.57 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 6 1 11 12 13 14 15 rings 6 17 18 21 23 25 26 rings 6 24 27 28 29 30 31 rings 6 6 18 19 20 21 22 rings 32 6 6 0 0 0 0 0 1 4