55834647 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 9 9 8 8 7 7 7 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 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 13 15 16 17 18 19 19 20 21 21 22 22 24 24 25 25 26 26 27 15 18 23 14 17 9 14 28 10 17 31 20 27 10 11 12 15 29 16 30 14 18 19 16 32 20 21 22 33 24 23 34 23 35 25 36 26 37 27 38 39 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 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 0.5037 -1.4208 -5.4322 -2.818 4.2104 -0.879 1.8609 2.019 0.1587 1.4991 -0.1773 2.5033 -3.0886 -2.2652 0.8269 2.1672 3.15 -2.6253 -4.3439 3.2117 -3.4171 -5.1357 -4.6722 4.4366 4.4375 3.2305 2.0596 -0.571 -1.1856 3.5627 1.1047 2.9476 -4.7218 -3.0561 -6.1123 5.3796 5.3768 3.2071 1.0918 -5.6722 1.125 3.3009 -2.4084 -0.3863 -1.0867 -0.3156 2.3509 -2.0509 -1.6657 -3.4044 -2.6339 -0.098 -1.2965 -4.3726 -3.9873 0.2293 1.0825 -0.1304 1.7144 2.2306 1.0178 2.1983 2.362 3.7524 4.4429 3.7021 -0.1221 -3.7892 -2.4262 0.3597 -4.7427 -1.0382 3.1496 0.9935 1.8262 4.2972 5.5266 4.1926 -0.0558 -1.1398 0.108 0.0045 0.0453 0.0032 0.0688 0.0847 0.0058 0.0368 -0.0252 0.0365 0.028 0.0027 -0.0252 0.0058 0.0712 -0.5531 0.6354 0.0802 -0.5264 0.6625 0.0814 0.0832 0.0918 0.0968 0.0929 0.0348 -0.0564 0.0654 0.0804 0.0069 1.0987 -0.9783 1.1367 0.0797 0.0946 0.1034 0.0963 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0353F81700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.9296 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.6 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17975403925935174459 10411042 1 17546164104198730007 10483366 6 18267318543272599382 10937287 8 18339078301690140132 11513181 2 18128542746210786926 12107183 9 18264190578725882656 12173636 292 18122904501896246702 12788726 201 17765134456184075750 12925494 130 18338237047327821985 12978246 48 18337667645636930032 13140716 1 18409166627458342557 13590594 115 17402060993475673203 138480 1 18122624942427210560 13944108 23 18119256060465284004 14466204 15 18337664223027315458 14790565 3 18338520858043450600 15081414 286 18124315999953665518 15082195 135 18195503958294472541 151778 21 18410011048152042880 15230672 131 18335707200358580620 15320467 1 17906453586137970513 15400415 2 18338797930811539145 18785283 64 18337107856594432331 19930381 70 18410010992644366177 21133410 127 18040716931017738852 21860390 5 18127972996891404767 23559900 14 18194117422101661123 23845131 108 18335137648170142979 24771293 8 18128231447561940722 4015057 19 18048025273954832373 58902169 19 17553456122087817117 6371009 1 18195501891723982714 653340 110 17547846816999218656 6700243 42 16611994239616453036 7808743 9 17978227489480989696 79837 15 18120654901063456602 9777508 108 17980194515688122384 9981440 41 18337388356877032051 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 507.14 10.09 7.4 0.68 4.91 5.43 -0.02 -13.54 1.1 -4.39 -0.04 0.26 -0.13 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1114.681 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 271.3 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 1 46 52 14 6 62 55 57 66 8 51 2 65 53 48 37 16 61 3 49 56 4 50 63 27 60 47 11 45 44 64 42 54 31 33 41 35 59 39 22 67 32 43 18 9 58 19 34 26 40 29 23 10 13 38 25 30 21 17 5 28 15 7 12 36 20 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.19 10 0.12 11 -0.15 12 -0.15 13 0.09 14 0.54 15 0.19 16 -0.15 17 0.54 18 0.19 19 -0.15 2 -0.19 20 0.4 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 0.37 29 0.15 3 -0.19 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.57 6 -0.55 7 -0.55 8 -0.62 9 0.12 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 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 6 13 18 19 21 22 23 rings 6 8 20 24 25 26 27 rings 6 9 10 11 12 15 16 rings 27 0 0 0 0 0 0 0 1 4