4231234 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 44 45 46 47 48 49 17 17 17 16 8 8 8 7 7 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 1 1 1 2 3 4 4 4 4 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 16 17 17 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 26 15 15 15 5 6 11 13 18 10 14 34 14 18 36 11 12 27 28 29 13 30 31 32 33 15 35 17 20 21 22 23 24 19 25 26 37 38 39 40 41 42 43 44 45 25 46 26 47 48 49 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 10 8 11 12 27 3 1 14 8 9 15 35 3 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 44 45 46 47 48 49 -1.8578 -1.4274 -4.1218 -3.5004 -4.842 -2.334 -0.4205 -2.9382 -0.7587 -2.7593 -3.2412 -3.5758 -3.4606 -2.1732 -2.3949 5.4538 4.0342 -0.0046 1.4078 5.96 6.394 5.7337 3.6773 3.0635 2.3501 1.7361 -1.7093 -4.2065 -2.5219 -4.629 -3.2129 -2.5004 -4.2804 -2.6544 -2.5034 -0.3381 6.9941 5.9359 5.3375 6.3817 7.4335 6.0885 6.7957 5.1707 5.4755 4.4129 3.2843 2.089 1.0067 -3.5837 -3.9695 -3.5031 2.9263 3.2492 3.6289 -0.2976 -0.7519 -1.1765 0.6835 1.1674 1.4719 2.9365 -1.5225 -3.0485 0.5457 0.2503 -0.5921 -0.2978 1.8298 -0.6294 0.79 0.0159 0.2076 -0.2609 -0.0694 0.9701 0.7287 1.0173 1.1632 1.3193 3.3578 3.5458 -1.0374 -1.2612 -1.4256 2.0642 1.7195 2.6945 -0.8041 -0.426 -1.5618 0.9989 1.651 -0.0888 0.0418 0.3902 -0.4463 -0.0554 1.7245 -1.1136 -0.1024 -0.4111 -0.8507 -0.9039 -2.0586 0.9092 0.0631 0.7583 -0.61 1.7886 1.3761 -0.0847 0.0926 0.4038 0.054 -0.9416 -0.5936 -0.3233 -0.0077 1.9238 -1.2741 1.0549 -1.6012 0.7275 0.9022 -0.8852 -1.4155 1.7587 2.8104 1.6874 1.7617 1.8459 -1.0968 0.9511 -0.045 -1.413 -0.0646 -1.0891 0.2748 0.4815 2.101 2.3027 2.5261 -2.0729 2.1007 -2.639 1.5307 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0040904200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.7324 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.722 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18262815054908469947 10319688 77 17338695485490254894 10319926 262 18342733014924199914 105312 117 18341052912973294965 10930396 42 17911774058527385427 11049842 53 18118715186880985558 11552529 35 18266453390166015402 12107183 9 18118391848973773194 12788726 201 18117287049930200743 12930653 34 18413392046692511686 13004483 165 18122911095029910847 13009979 54 17824273815034595750 13103583 49 15430617046964166597 13583140 156 17989201577640910294 13941219 33 13551472505899498933 14068700 675 18045775947478314015 14178342 30 18335147513514986014 14565420 104 17909851850958088345 14950920 106 16298685931032543840 15463212 79 18333729091990761475 17844677 252 18270124651322653000 20600515 1 17627253456699940491 21033648 29 18193008031833183749 21033650 10 18191612863799976062 21304303 282 18335968797788853991 2132832 1 18043529627826133853 21401589 2 18272097041701638121 21796203 349 16964392083615657234 22182313 1 17417548976721286884 22956985 138 16754087468057510955 255183 313 18198926802500872227 283562 15 18413669119960603407 2838139 119 17346031161167509616 3117164 225 18263639564122729034 4169191 19 14979379812641990842 469060 322 18263946461058084627 4938544 92 18410006654996227572 5104073 3 18340477946703472418 59755656 520 18263073340744442559 6371380 46 18122068598677537526 6677587 24 16090599877427244157 7226269 152 18263075665050282183 7288768 16 17915761790091542009 7808743 9 18409450284600725672 81228 2 18267606756763210555 9849439 229 18124038931825027561 9981440 41 18341898450653696475 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 516.96 12.91 4.69 1.67 20.98 1.1 -0.22 -5.55 -2.49 -10.38 0.14 0.07 -0.03 0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1027.138 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 310.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 41 38 46 19 33 48 40 47 14 18 44 43 17 34 39 35 8 45 28 13 5 32 31 42 37 7 36 6 30 29 16 4 25 15 26 12 24 10 27 2 9 23 11 21 3 20 22 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 28 1 -0.29 10 0.27 11 0.11 13 0.11 14 0.57 15 0.87 16 0.14 17 -0.14 18 0.54 19 0.09 2 -0.29 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.29 34 0.36 36 0.37 4 1.09 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 6 -0.65 7 -0.57 8 -0.9 9 -0.73 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 1 9 donor 4 16 20 21 22 hydrophobe 5 4 10 11 12 13 rings 6 17 19 23 24 25 26 rings 26 2 0 2 0 0 0 0 1 2