69228216 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 8 8 8 8 7 7 7 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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 9 13 12 34 19 23 6 8 24 11 26 23 35 36 9 10 11 12 14 25 16 15 18 17 27 20 23 19 28 19 29 21 30 22 31 22 32 33 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 8 5 9 10 12 14 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 0.8161 -4.1075 -4.8985 1.9079 -1.4529 -0.2583 4.1613 -1.2702 0.1793 -2.214 0.742 -3.6501 2.0737 -1.7596 3.1734 -4.5438 -2.6282 2.2414 -4.091 4.441 3.5091 4.6088 3.02 -2.342 1.7729 -0.1188 -0.74 -5.6139 -2.2969 1.3936 5.3413 3.6393 5.5952 -5.0801 5.102 4.0781 0.1493 -1.8264 2.7109 1.2939 -2.545 -3.1657 1.7124 -1.2137 -1.0359 -0.2844 -2.2342 -0.5484 0.1123 1.0657 0.6273 0.429 2.0608 -0.4478 1.8096 0.5825 -0.4926 0.0226 1.2178 -3.0222 -2.5213 -4.0179 1.3785 0.2567 3.0636 -0.8414 0.9612 -0.9258 -0.0122 -1.8168 1.697 2.135 -0.0554 -0.3574 0.6403 -2.0588 -0.5582 -0.6652 -2.1326 -0.2632 -0.2532 -0.0212 -0.5107 -0.0918 0.4985 0.2896 -0.1876 0.1239 0.5094 1.7649 0.4411 0.3928 2.3454 1.6594 -1.5099 -0.5224 -0.6346 -1.1908 0.4065 0.0851 0.7541 2.3195 -0.0748 3.3328 2.1129 -0.3585 -1.7615 -3.0521 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042056B800000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.1985 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 52.404 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17622151791203150047 10498660 4 18273219668648384425 10615611 76 17968954079114746429 10646746 165 18131346401797402528 10670039 82 18411709789369170396 11552529 35 17314806306348649947 11640471 11 18041851738954563004 11725454 13 16844988187756016410 12236239 1 18187359961308178040 12403259 118 18259701181853849873 12403259 415 17847061094841059098 12633257 1 17095239207237968176 12788726 201 17901391408791694875 13140716 1 17981034538371714995 13583140 156 16951132901434002671 13965767 371 18189890912041692952 14251757 17 16845577504144402915 14341114 328 17967257494245040817 14739800 52 18124585647187172560 15664445 248 15964269834901822126 15842332 3 18042114531013589166 16752209 62 18342175617456150167 17818456 19 18411693258377527914 1813 80 17604981530361482042 18186145 218 17275113833432594579 20715895 44 17682384863792192261 20739085 24 17970054557648455218 21427221 339 18114177532320046534 22149856 69 18126585448954015993 23366157 5 18118971291216923799 235170 7 15554440791194313117 23557571 272 17417528132764983429 23559900 14 18200036110062774774 23598288 3 18190749832486572346 23598291 2 18041837436903410238 341906 21 18343299279637630424 350125 39 18126289631709599859 38570 142 17459777958823058708 469060 322 18271259312968165531 474 4 18114185207226274435 495365 180 16988839463192966158 513202 73 17100004340968777466 5265222 85 18058170704236567846 57527295 17 16414377562608906692 7064713 232 18411415073050775873 7097593 13 18042387063509888986 77492 1 18114173198729777714 7808743 9 18270676597200999912 9981440 41 18411697660956909755 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 434.91 9.9 2.62 1.64 2.29 1.01 -0.03 -5.17 2.05 2.41 -0.71 -2.88 -0.49 -2.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 963.598 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 230.5 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 5 33 26 32 36 21 31 27 23 20 25 22 4 35 37 30 2 28 16 29 17 34 3 19 24 10 18 15 14 1 11 13 12 8 6 7 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.16 11 -0.05 12 0.08 13 0.08 14 -0.15 15 0.09 16 -0.14 17 -0.14 18 -0.15 19 0.54 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 0.54 24 0.4 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 35 0.37 36 0.37 4 -0.57 5 -0.5 6 -0.5 7 -0.8 8 0.1 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 5 5 6 8 9 11 rings 6 10 12 14 16 17 19 rings 6 13 15 18 20 21 22 rings 23 0 0 0 1 0 1 0 1 52