69825663 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 8 8 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 2 2 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 21 22 22 22 6 13 7 37 4 5 23 24 6 7 10 11 8 9 12 25 12 26 14 27 15 28 29 17 18 19 30 19 31 20 21 22 20 32 21 33 34 35 36 38 39 40 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 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 0.5888 -2.5344 -1.5296 -0.9892 -2.4124 0.0478 -1.5213 0.5526 -1.0165 -3.7346 -1.9029 0.0204 1.915 -4.5473 -2.7155 4.6335 2.4723 2.7168 -4.0378 3.8315 4.0761 6.0867 -2.0936 -0.6943 1.3531 -1.4218 -4.1453 -0.8793 0.4119 -5.5771 -2.3196 1.8689 2.2879 -4.6707 4.2532 4.6902 -2.7722 6.2478 6.6648 6.4857 0.3899 -2.8302 -0.1704 -1.2073 0.8576 -0.8848 -2.4967 -1.8516 -3.4635 0.5437 2.1189 -3.141 0.519 1.4909 3.0661 0.7821 -0.1698 1.3393 2.7521 -0.0382 1.4708 0.923 -0.6205 0.3316 -1.6143 -4.4718 -0.434 2.385 -3.8931 1.2467 4.0491 -0.801 1.8782 3.49 -0.5754 2.1141 -3.7627 1.7588 1.1031 0.0108 0.5192 -1.2305 -1.3079 -0.3767 -0.6324 0.4988 -0.3825 1.3682 0.4871 -0.318 -0.3241 1.3624 0.2418 0.3047 0.2989 -0.3258 -0.8356 1.0354 0.6131 -1.1193 0.7517 -0.6286 -2.1353 -1.8156 2.0639 0.4938 -0.5549 -0.5723 2.0412 0.5489 0.5368 -1.482 1.8758 1.0973 -1.9647 1.3763 -1.0901 -1.3166 0.2842 -1.0852 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0429747F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.8713 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18409721847420866203 10165383 225 18336831896424567661 10291535 26 18341332309644952360 107951 10 18412270518851061718 1100329 8 18121214540314335159 11823591 26 18336540517421928053 12173636 292 18410851062224166903 12293681 160 18047443868221478831 12532896 13 18408325471093573738 12788726 201 17828224394598976478 12954195 1 18342454880704227135 13135754 10 17170142414725932498 13140716 1 17612878505438073763 13464514 151 18342458102193131166 13878862 14 17469025671873163821 14251757 17 17917721158076222326 14468879 13 18060143162812354822 14713325 29 18340210798751749694 14790565 3 18266180530804088288 15534591 1 18410007732568899175 18785283 64 17898012334939614354 19591789 44 18265894653137102939 200 152 14045745911341681452 20600515 1 17251420637859718857 20626108 58 8934127318551594205 21041028 32 17830463039545148875 21524375 3 18337392621674035215 21756936 100 18412821378392273572 23419403 2 17475288609931003899 23557571 272 18269278039800558332 23558518 356 18192990649973747796 23559900 14 18413671323425960740 23845131 108 18261395482454672819 25147074 1 18188190057943074434 2637199 183 18268154166706816001 3610482 184 18114761420661296084 3729539 64 17907881512882965654 394222 165 18119248359387760939 469060 322 17458339784528311983 5283173 99 18343301500826864480 59755656 520 18408885113937702844 633830 44 18271241591226525301 6442390 28 18336275565294895763 7399639 24 17268894081191222592 7808743 9 18408886261074428308 81228 2 18119523482160457675 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.01 9.31 3.88 1.2 9.08 2.57 -0.02 -8.47 1.27 -3.95 -0.99 0.26 0.42 -0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 963.548 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.5 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 47 34 22 25 27 32 53 51 36 41 52 19 46 50 48 29 43 31 42 24 16 35 10 44 8 20 2 23 14 18 40 26 39 5 6 15 17 37 4 38 45 30 11 33 12 49 13 9 21 3 7 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.17 10 -0.15 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 0.14 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.29 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 4 -0.14 5 -0.14 6 0.08 7 0.08 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 donor 6 13 16 17 18 20 21 rings 6 4 6 7 8 9 12 rings 6 5 10 11 14 15 19 rings 22 0 0 0 0 0 0 0 1 3