9594974 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 9 8 7 7 7 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 2 2 3 3 4 4 4 5 6 6 6 7 8 9 9 10 10 11 12 12 13 14 15 15 15 16 16 16 17 18 18 19 19 20 20 20 21 21 22 22 23 13 20 7 11 5 8 28 17 7 8 9 12 10 13 24 11 25 15 14 26 14 27 29 30 31 17 18 19 32 21 33 22 34 35 36 37 23 38 23 39 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 5 -1 4 17 16 32 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 7.6454 -4.4409 -3.0749 0.0081 1.2828 -2.3928 -3.3864 -1.0506 -2.754 -0.7264 -1.7673 -4.7198 -4.0953 -5.079 -1.4664 3.5924 2.1395 4.4619 4.0606 -5.8349 5.8375 5.4361 6.3246 -2.0203 0.2968 -5.5087 -6.143 -0.1992 -2.388 -0.8904 -0.8939 1.8215 4.0948 3.3911 -5.9266 -6.3253 -6.3268 6.5296 5.816 0.0307 2.9165 -2.4406 0.4072 -0.0108 -0.1293 -1.1307 -0.5318 1.2287 -1.8808 -2.7871 -0.7302 1.6008 0.6199 -4.2487 0.7135 0.9581 1.7919 -0.5905 3.2224 1.5601 -0.8223 0.253 2.0287 -2.2415 -1.4804 0.8307 1.3963 -4.8402 -4.5199 -4.5188 2.018 2.8144 -1.4458 4.3134 2.859 2.8606 2.397 -1.8398 0.0012 0.001 -0.0006 -0.0015 -0.0002 -0.0002 -0.0003 -0.0004 -0.0002 -0.0006 -0.0006 -0.0001 -0.0002 0 0.0007 -0.0006 -0.0014 -0.0023 0.0018 0.0024 -0.0016 0.0026 0.0011 0.0002 -0.0007 -0.0001 0.0002 -0.0017 -0.0008 -0.8898 0.8936 -0.0033 -0.0043 0.0031 0.0034 0.9118 -0.9069 -0.0031 0.0045 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0092685E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.5041 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.554 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18266459803132437027 10165383 225 18341614764375587273 10319926 262 18269542983785679322 10411042 1 17906172103510347971 10595046 47 18263082292089296276 10835480 77 18272927259196862128 11315181 36 18113619027267607332 11405975 8 18337105774215515904 11524674 6 17704353290576795454 11796584 16 18341896303781730954 12107183 9 18191297174950489434 12236239 1 17967532393711112952 12293681 160 17846214398221647633 12390115 104 18270694086518825593 12788726 201 17774723039655123672 13073987 5 18335137626700165570 13167823 11 18335136557490860898 14508225 48 17838885290340574415 14790565 3 18266178336027703705 15021287 119 17385728010533510420 15042514 8 18120096332615597635 15183329 4 18410008832338743064 15230672 131 18336547110925123854 15250474 111 18263065752213275666 15400415 2 18410855469308901090 15927050 60 18411698768784691103 17844677 252 18338242686271110984 19141452 34 18335138726259227110 19489759 90 18202001048931190297 20554085 129 17915157062816762731 20681677 155 18335136501413478898 21033648 29 18342164579416983121 21065198 57 18339641273624988552 21236236 1 18412261744691603589 21279426 13 18270970020565621054 21421861 104 17823123537737121162 23402539 116 18343297080714530357 23559900 14 18199180862236946184 3004659 81 18408323290220416946 3545911 37 18412828006017174856 4073 2 18115028627851562138 4214541 1 18410574019986027620 5104073 3 18261668255637686032 5265222 85 18267877253866491606 5283173 99 18413107281744140744 5364581 5 17910941767418045376 5385378 56 18122633756238341369 559249 180 18410290311684611762 56616090 46 18411705348452126878 58260988 114 16154284934816354003 59755656 215 18342182133733785518 59755656 520 18408316679564317111 6327066 14 18190454970798524445 7226269 152 18059858337550442449 77188 2 17473826607748763807 9981440 41 18335147462550021443 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 445.24 16.7 3.61 0.6 22.88 2.09 0 -10.02 -0.01 -6.03 0 -0.01 0 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 973.787 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 243.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 26 25 16 24 23 9 6 15 19 20 3 18 2 21 17 22 4 11 5 10 12 7 13 8 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.19 10 -0.15 11 0.17 12 -0.15 13 0.08 14 -0.15 15 0.14 16 0.09 17 0.3 18 -0.15 19 -0.15 2 -0.36 20 0.28 21 -0.15 22 -0.15 23 0.19 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 3 -0.62 32 0.06 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.46 5 -0.49 7 0.31 8 0.1 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 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 6 16 18 19 21 22 23 rings 6 3 6 7 8 10 11 rings 6 6 7 9 12 13 14 rings 23 0 0 0 1 1 0 0 1 5