63724220 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 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 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 9 9 10 10 11 11 11 12 12 13 14 15 16 16 16 17 17 18 19 19 20 14 8 14 27 15 20 19 38 39 6 7 21 22 8 9 11 23 24 10 12 25 13 26 28 29 30 13 31 32 15 17 18 19 20 18 33 34 35 36 37 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 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 -0.0519 -0.8403 1.7016 6.1335 -2.5201 -3.0718 -2.0101 -2.229 -4.4557 -2.7701 -1.4199 -4.9968 -4.1541 0.1365 1.5422 4.0904 2.5907 3.8861 5.4637 2.9749 -1.7308 -3.2964 -2.8367 -1.2501 -5.1267 -2.1923 -0.4877 -1.0764 -2.1642 -0.5644 -6.0743 -4.577 2.4343 4.7276 6.0656 5.4326 3.0673 7.0629 6.2807 2.4942 0.3152 -0.4799 -0.839 -1.9808 -0.6229 -2.6817 0.4646 -0.4536 1.7215 -4.0485 0.8033 1.8909 1.3027 0.8359 -0.1086 1.7283 1.2392 -0.662 -0.9189 -1.9178 -2.6063 -2.8031 -2.0798 -1.2908 2.6131 -0.6169 -4.5302 -4.7007 -3.9606 0.9351 2.8687 2.78 1.9168 -0.0015 -1.6308 -1.9795 -1.2274 0.071 -0.2959 0.1008 0.3176 -0.8524 0.5844 0.2927 -0.6813 0.0638 0.2513 -0.2066 -0.3728 -0.0191 -0.248 -0.0748 0.0508 0.2974 -0.1042 0.023 0.4389 0.4344 1.3439 1.0456 -1.3925 -1.1914 0.4245 -0.4013 0.2951 -1.2935 0.0948 0.3047 -0.0523 -0.4599 -0.3184 -0.0926 1.0747 0.9511 0.647 -0.6953 -1.2879 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03CC5ABC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.8069 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 15104619979807468968 10366900 7 17275384304760985520 10616163 171 18338517555060703619 107951 10 17748828484538917499 11014199 57 17833267901881172278 11045977 3 17988916799860476488 11524674 6 17632571622402013910 11578080 2 17343215530963165345 12500047 106 18412819213992383681 12553582 1 18335687339437727930 12555020 224 18410845590942370407 12596602 18 13254788024055264230 13167823 11 18333731355496554696 13402501 40 18271531879761217366 138480 1 17546727054379102059 14341114 176 18411423929452688432 14617045 38 18335426729227784770 15006816 218 18268431226953440943 15042514 8 18264774444975102963 15196674 1 18336547213191189264 15375358 24 18273496762499470583 15537594 2 18040152903358788978 17492 89 18120094145659365059 17859628 97 18407757019487792371 1813 80 16877659076037185372 19141452 34 18411135861373604469 200 152 18343580720365508960 21065198 57 18339921618804046752 21267235 1 18335147492087050577 21344244 246 18269824338651745879 21478907 32 17979351194934110295 221490 88 18190748720437676376 23402539 116 18271517637860523733 23559900 14 18341325678141821680 23622692 118 18127119999533792095 23728640 28 18411980308380485955 3004659 81 18187367615071904556 335352 9 18409729543078633477 4214541 1 18408322176990924689 5104073 3 18409166644744194952 532947 4 18198346148117386439 5364581 5 17982993833885804544 5385378 56 18124886655827515529 559249 180 18261949657140964202 58051976 100 18260829314937529205 5924683 9 18058438984208867631 59755656 215 18270686355693854534 633830 44 17240482563280123976 69090 78 18409163320892700433 9709674 26 18339363096771646055 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 390.78 11.52 3.18 0.72 10.32 3.02 0.02 -0.11 0.15 -2.64 0.61 0.12 0.16 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 823.168 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 217.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 23 29 10 28 30 22 18 26 34 27 4 33 13 31 20 8 12 32 11 24 19 7 6 21 17 3 15 16 2 14 25 5 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.57 10 -0.15 12 -0.15 13 -0.15 14 0.54 15 0.4 16 -0.14 17 -0.15 18 -0.15 19 0.41 2 -0.55 20 0.16 25 0.15 26 0.15 27 0.37 3 -0.62 31 0.15 32 0.15 33 0.15 34 0.15 37 0.15 38 0.36 39 0.36 4 -0.99 5 0.14 6 -0.14 8 0.12 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 11 hydrophobe 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 6 3 15 16 17 18 20 rings 6 6 8 9 10 12 13 rings 20 0 0 0 0 0 0 0 1 2