70374065 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 8 8 8 8 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 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 14 14 15 15 16 16 8 14 13 17 29 17 6 7 11 9 18 10 19 9 10 20 21 12 22 13 23 15 25 26 27 16 24 17 28 1 1 2 1 1 2 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 11 5 22 12 23 13 2 1 15 13 24 16 17 28 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 5.5573 -2.7238 -5.9919 -4.4128 1.4821 2.3319 2.0021 4.221 3.7013 3.3714 0.0351 -0.9037 -2.3398 6.3682 -3.2668 -4.505 -4.9265 1.9429 1.3824 4.3038 3.7718 -0.2491 -0.6747 -2.9154 7.4015 6.1041 6.3445 -5.2202 -6.3125 -0.4008 0.7787 0.5084 1.2415 0.1312 1.2369 -1.1531 -0.2261 1.0582 -1.3319 0.32 -0.5818 -0.275 0.773 -1.366 -1.0636 0.3504 2.245 -2.044 1.96 -2.3348 1.2752 -1.5358 -2.3913 0.4486 1.4271 1.2987 -1.8279 1.4355 0.3177 -0.8854 -0.3598 1.1146 -0.2645 -0.23 -0.1038 0.1262 -0.0346 0.0916 -0.4691 -0.1466 -0.3929 0.3423 0.0134 0.4213 0.4597 -0.3521 -0.1437 -0.018 0.212 -0.9045 0.3137 0.0085 0.5035 1.1802 -0.6183 0.6993 -0.3709 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0431D2B100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.9759 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.512 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 18413390938774831272 10680689 15 16588019130684809007 11089746 13 17632853139900745681 11315181 36 18411419544644052305 12091667 2 16443059508529743295 12107183 9 17692255140523380227 12166972 35 9655570825134532582 12236239 1 17917711301332129566 12507557 5 18271809042537631801 13288520 33 10953460735230347611 13533116 47 16200158643039327134 14123238 8 18409167709895680639 1420 363 15140680280579378656 14251718 22 9511461121472651827 14251764 18 18413112775444759275 14341114 176 18409735040852900406 14350574 20 9367342639626410839 15048467 5 18131068247173354952 17834072 33 18271804661855567135 17834076 25 17203889660708094462 17844677 252 16370729235840171117 19489759 90 17489870432201716235 200 152 18272088313905910635 20645477 70 18272089336124438926 21054139 6 8214136326937839424 21150785 3 14907892803727628897 21267235 1 18335984169756302778 23035841 295 12324241659407498537 23402539 116 18201995551605166831 23402655 69 18272368689692805438 23557571 272 15647042738163554278 23559900 14 18337667615397617720 26918003 58 18408041822931729875 300161 21 18411976962141682055 3545911 37 18411981355782267701 42 15 18259987080261480687 4214541 1 18410293636020739399 42788 4 18411138051801657166 4340502 62 16081363073537028032 4463277 17 18410856581837507524 4990 188 11386362626044330042 5104073 3 18335983176494868282 542803 24 17775286066712012706 59755656 215 17560813095805922126 59755656 520 14117513238251767469 77779 3 18410014351213605639 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 326.37 14.68 1.34 0.76 0.47 0.11 0.03 -2.02 2.64 0.01 0.07 0.39 -0.1 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 679.86 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 184.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 64 62 16 22 18 65 23 41 61 39 9 46 2 40 49 59 51 3 54 35 50 7 31 28 57 36 63 10 24 30 44 14 60 6 12 53 58 56 25 55 33 4 11 45 43 32 26 42 15 52 47 8 27 38 34 29 48 13 17 5 37 20 19 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.36 10 -0.15 11 -0.18 12 -0.14 13 0.54 14 0.28 15 -0.14 16 -0.14 17 0.71 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 28 0.15 29 0.5 3 -0.65 4 -0.57 5 0.03 6 -0.15 7 -0.15 8 0.08 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 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 17 anion 6 5 6 7 8 9 10 rings 17 0 0 0 2 2 0 0 1 1