56656257 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 50 51 16 7 7 7 7 7 6 6 6 6 6 6 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 12 12 13 13 14 14 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 31 32 32 32 18 9 10 12 11 15 18 10 15 6 11 18 40 8 10 11 9 13 14 16 17 19 20 21 22 33 23 34 24 35 26 36 27 37 28 38 29 39 25 41 25 42 32 30 43 30 44 31 45 31 46 47 48 49 50 51 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 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 44 45 46 47 48 49 50 51 -4.8905 0.7742 -2.7749 -0.3892 -3.8839 -4.7886 -1.4408 -0.9348 0.4418 -0.3703 -2.7423 2.0734 -1.6374 1.4411 -1.5982 2.9333 2.5073 -4.1364 -2.5168 -1.4404 1.471 2.3709 4.2272 3.8011 4.6611 -3.1994 -2.123 2.4308 3.3309 -3.0025 3.3607 6.0447 -1.7795 2.6109 1.8558 -2.6789 -0.7697 0.762 2.3562 -5.7827 4.8872 4.129 -3.8832 -1.9717 2.4555 4.0526 -3.5341 4.1079 6.7307 6.0852 6.3972 -4.3531 -0.7577 -2.5789 -2.8683 -0.6016 -1.6332 -0.6289 0.6846 0.5769 -1.5064 -1.2116 -1.2776 1.9368 1.6306 -3.3562 -0.9601 -2.1155 -2.8766 2.2643 2.8255 2.568 1.7051 -1.4805 -2.6359 -2.3184 3.4805 4.0416 3.5802 2.7171 4.3691 3.6547 -2.8743 -4.4412 -0.3244 -2.3667 1.588 2.5866 2.522 0.9966 -1.4435 -1.2274 -3.2843 3.7362 4.7325 4.3089 2.7775 5.316 4.4429 -2.1975 -3.8554 -3.0112 -0.0092 -0.0195 -0.0071 -0.0386 0.0357 0.0303 0.0074 0.0215 0.0042 -0.018 0.0133 -0.0418 0.0482 0.009 -0.0325 -1.0933 0.9854 0.0039 -0.9837 1.105 -1.0235 1.0458 -1.1174 0.9612 -0.09 -0.9589 1.1301 -1.019 1.0504 0.0981 0.0179 -0.1149 -0.0471 -1.9142 1.8189 -1.8197 1.927 -1.8466 1.8704 0.0447 -1.9428 1.7695 -1.763 1.9543 -1.8239 1.8597 0.1177 0.0217 0.4039 0.3706 -1.1429 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0360818100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.5801 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.16 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18272376390938594609 10290309 65 17981588679416349472 10411042 1 18339080501321031543 10675989 125 18048042058028058036 10940486 97 18262809441143672620 1100329 8 18267868272246187897 11578080 2 17604686925358115478 11963148 33 17689990558946186926 12608794 3 18197241199171608723 12788726 201 18337687351015332183 13140716 1 18411142454771377003 13692114 37 18268697317842464005 13757389 114 18052832342685509988 13911987 19 17468210275919506117 14068700 675 18270382902999783317 14415360 78 17903059054425032988 14790565 3 17762907559128979160 14955137 171 17906479643804171800 15081414 286 18051138287441187243 15324884 4 17703507671893811182 15815584 197 17833008391620044302 17492 89 18410571820714943218 20600515 1 17984150253903812484 20739085 24 18051162408067270771 20775438 99 17830406770824618605 20905425 154 18270407208167126164 21421861 104 18262231230875471362 22033318 11 17837253508006380435 22311459 1 18338516327380844259 22899556 105 18194424370951911494 23558518 356 18335707134715466745 23559900 14 18410846672640969914 283562 15 18122637311997262040 350125 39 18338526248364700121 3886686 26 17976786875834535856 484989 97 18336823101312591077 5104073 3 18269567203123040731 59554788 170 18340492273823172151 59755656 215 18195250142601088844 70251023 43 18337680800942416170 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 637.49 9.54 7.09 1.03 3.08 2.57 0.01 -8.66 -0.42 -3.92 0.3 0.48 0.57 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1445.328 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 337.5 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.38 10 -0.03 11 0.6 12 -0.02 13 0.05 14 0.05 15 0.45 16 -0.15 17 -0.15 18 0.5 19 -0.15 2 0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.18 30 -0.15 31 -0.15 32 0.14 33 0.06 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.58 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.51 6 -0.37 7 -0.09 8 -0.05 9 -0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 cation 1 6 donor 3 3 4 15 cation 3 3 5 11 cation 5 2 7 8 9 10 rings 5 3 5 6 11 18 rings 6 12 16 17 23 24 25 rings 6 13 19 20 26 27 30 rings 6 14 21 22 28 29 31 rings 6 3 4 7 10 11 15 rings 32 0 0 0 0 0 0 0 1 2