345512 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 41 42 43 8 8 8 7 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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 24 24 24 5 9 13 24 15 6 11 19 10 17 18 7 8 9 12 13 15 16 12 25 14 20 26 16 15 21 27 28 29 30 31 32 33 34 35 36 22 37 23 38 23 39 40 41 42 43 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 40 41 42 43 -3.6075 0.08 2.4013 0.9395 -4.2381 0.0018 -1.3933 0.4909 -2.2455 -3.3439 2.3301 -2.0141 -0.3646 2.8642 1.9538 -1.7346 -4.7305 -5.4412 0.5526 3.2213 4.2348 4.5893 5.0951 0.3585 -3.7966 -1.4057 -2.4076 -5.2856 -5.3812 -3.8928 -5.116 -6.1008 -6.0314 0.4656 1.2906 -0.3887 2.8654 4.6453 5.2582 6.1584 -0.5789 0.927 0.9485 -0.534 -3.3594 -2.3353 1.4116 0.7584 0.3555 0.5191 -0.97 -0.601 1.9004 1.2276 1.7824 -2.076 -0.0709 -1.2126 -1.8859 0.9424 0.7018 2.6615 2.295 -0.3006 2.0712 0.7753 -4.0565 2.8493 2.6105 -2.7397 1.8786 0.1119 0.945 0.5331 -0.136 1.6244 3.4768 2.9545 2.5758 3.3217 -1.3064 2.9118 0.6036 -4.3545 -4.9578 -3.4462 -0.1726 0.3538 0.4494 0.2079 -0.0732 0.1148 -0.0925 0.211 -0.0262 -0.473 0.0214 -0.5002 0.2417 0.0276 0.2535 0.1473 1.3667 -1.0233 0.8724 -0.1881 -0.1466 -0.3682 -0.345 -0.8586 -0.7478 -0.8373 0.178 1.4914 1.6646 2.0742 -2.0572 -0.768 -0.9945 0.1463 1.6305 1.426 -0.228 -0.134 -0.5292 -0.4841 -1.3384 -0.6135 -1.5502 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000545A800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.7641 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.761 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17329428346599390323 10493431 412 18410579525701779449 10616163 171 18336828692341684207 10693767 8 17987510416603354734 10906281 52 18129119934223542452 10967382 1 18410291372029519122 1100329 8 18411132559155683858 11370993 70 18408318895588178100 11578080 2 13263837073571876324 12173636 292 18337667611192217532 12236239 1 17775004562013773257 12592029 89 18335703801736228506 12644460 14 18187082815225855634 12788726 201 17702954625501971977 12838862 33 18337652183759899820 13140716 1 18409730638274363922 13583140 156 16516229834094475041 138480 1 17833830469640266662 14787075 74 18341891896491112141 14790565 3 18411991251493198881 15196674 1 18337391638205613192 1601671 61 18408041810168393984 16087824 20 18050286170705488175 16945 1 18123178258827139282 19591789 44 18338517550796923723 20645477 70 18263636278161121271 20739085 24 18190481371160502945 20775438 99 16548011415601759039 21033650 10 17201392661370658872 21267235 1 18410581655984160304 21857420 4 12920902265231670877 22182313 1 18266483025076445446 23227448 37 18337954618255454532 2334 1 18410852174678783466 23558518 356 17612867510712036456 23559900 14 18123179117825983610 238 59 17684607036551237125 2748010 2 18410016532898872874 3084891 72 18342458140663175160 335352 9 18409448077546282814 34934 24 18339637945288883410 350125 39 18266746972845067547 3680242 22 18335417933624970760 394222 165 18114175307506005922 4280585 95 17478049354721627046 474 4 18411136909662311307 5104073 3 18335983172506038112 59755656 215 18411424978051982238 6138700 20 18266743476974167422 633830 44 18201444631934301965 7364860 26 18267303119064123527 7808743 9 18119810459460357416 81228 2 17614830138824880059 8272917 22 18268713818420811703 9709674 26 18269280234792616750 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 471.32 9.46 3.6 0.85 2.12 3.29 0.05 -5.86 -1.17 -1.24 -0.22 0.59 -0.1 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1051.425 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 10 -0.29 11 0.1 12 -0.18 13 0.08 14 0.09 15 0.4 16 -0.15 19 0.37 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.15 26 0.15 27 0.15 3 -0.57 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 0.42 6 0.1 7 0.03 8 0.09 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 3 5 17 18 hydrophobe 6 1 5 7 9 10 12 rings 6 11 14 20 21 22 23 rings 6 4 6 8 11 14 15 rings 6 6 7 8 9 13 16 rings 24 0 0 0 0 0 0 0 1 1