5458714 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 8 8 8 8 8 8 8 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 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 14 15 16 16 17 17 18 18 20 20 21 21 8 13 9 27 11 14 31 15 32 19 33 22 34 9 10 23 11 24 14 16 12 13 15 17 20 18 21 25 19 26 19 28 22 29 22 30 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 2 1 1 1 8 1 9 10 23 1 1 9 2 11 8 24 2 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 0.2043 -0.7846 1.9067 -2.4506 4.2698 4.4554 -6.0167 -0.5329 -0.0858 -2.0038 1.3912 2.2032 1.5634 -2.8876 3.597 -2.4663 2.3238 4.3504 3.7156 -4.2367 -3.8153 -4.7006 -0.344 -0.2284 -1.7921 1.8268 -0.5285 5.4353 -4.9277 -4.1703 -3.2025 3.6508 3.8557 -6.4827 -0.9071 2.6368 2.827 0.0741 1.7526 -2.9879 -0.8652 0.2477 1.503 -0.0483 1.7178 0.4906 -0.7509 -0.1203 0.5681 -0.2502 -1.9206 -0.6044 -1.8463 -0.3946 -0.5248 -0.597 0.3805 1.4245 -0.2108 -2.8877 3.3961 -0.552 -0.4512 -0.6843 -0.0139 2.4971 -3.7535 -0.8778 -0.145 0.0187 -0.145 2.4134 -0.0385 0.0771 -0.6056 0.2864 -0.4649 0.0618 -0.2168 -0.1001 -0.0873 1.1376 -0.032 -1.2378 -0.0414 0.0321 0.0226 0.9133 -1.4622 -0.3866 1.3605 -1.5487 -2.0888 -0.0461 -0.5322 0.0823 1.7509 -2.4767 3.024 -0.0808 0.0614 0.2481 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00534B1A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.0332 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.86 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18266456504365432206 10622 236 17915432043830491327 11471102 20 18408603694922271276 11796584 16 16298102077789168290 12107183 9 17983587295059510177 12236239 1 17918277580154126743 12363563 72 18262523585062643722 12553582 1 18411707560576555390 12596602 18 17346878966125770010 13134695 92 18409729573270180444 13140716 1 18051129491353394528 13533116 47 18272931648167641539 13544653 18 18334861584545743942 13862211 1 18337952295353893374 14386348 63 17749111114497417603 14739800 52 16629947945847908744 14790565 3 17904211669645433284 15196674 1 18410291372035073284 15375358 24 17894629287741709521 15375462 189 18131070445864379064 15848702 151 18412546492180173223 16945 1 18409453621995776644 17349148 13 17703790336238345807 17357779 13 18187356615001335509 1813 80 18271819964533814902 18222031 100 18272653420070240094 200 152 18343580750846491541 20028762 73 18201433649603849286 20511986 3 17988913488287794521 20645477 70 18334008397993318702 21065198 48 18059862748539494169 21267235 1 18412548682798312006 21285901 2 17894622647764436023 21641784 216 17969240974999834684 221357 26 18261099769619210469 221490 88 18335983056821313316 23175994 123 18040157314432503077 23559900 14 16950287303851516634 2748010 2 18265326210585466844 2871803 45 18114461171828645906 312423 11 18339654325993470030 33824 294 18409163350994349208 34797466 226 16371020610447824271 46194498 28 17676482912758767413 465052 167 18343023302314244911 474 4 18126563655182238032 5104073 3 18340486668706066289 5281201 14 17967249784499013973 5283173 99 17969491624690215293 602551 16 15267053804658301215 7288768 16 16193633273572710384 77492 1 17846787342584791921 7970288 3 18338513015328524094 9709674 26 18260550013035058673 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 411.66 10.29 2.34 1.12 5.09 0.57 -0.38 -4.7 0.64 -3.36 0.13 1.57 -0.08 -0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 916.847 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 217.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 10 5 3 8 7 11 6 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 -0.14 11 0.42 12 0.09 13 0.08 14 0.08 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.68 20 -0.15 21 -0.15 22 0.08 25 0.15 26 0.15 27 0.4 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.45 32 0.45 33 0.45 34 0.45 4 -0.53 5 -0.53 6 -0.53 7 -0.53 8 0.42 9 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 6 1 8 9 11 12 13 rings 6 10 14 16 20 21 22 rings 6 12 13 15 17 18 19 rings 22 2 2 0 0 0 0 0 1 693