11006 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 3 17 18 4 19 20 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 16 43 44 45 46 47 48 49 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0.6381 -0.6469 1.912 -1.9201 3.1611 -3.2038 4.4703 -4.4792 5.7567 -5.7281 7.027 -7.038 8.312 -8.2836 9.578 -9.5555 0.6521 0.6262 -0.6625 -0.6388 1.886 1.9564 -1.8859 -1.9478 3.1169 3.17 -3.1796 -3.2282 4.4993 4.4597 -4.4689 -4.5094 5.7233 5.7953 -5.7192 -5.6955 7.0102 7.0334 -7.0279 -7.091 8.3104 8.3334 -8.2479 -8.3055 9.6332 9.6081 10.4633 -9.6352 -9.5771 -10.4344 0.4162 -0.4183 -0.4328 0.4303 0.4472 -0.4052 -0.3484 0.4417 0.4821 -0.4436 -0.3705 0.3498 0.4615 -0.5314 -0.3813 0.303 1.0759 1.065 -1.0371 -1.1067 -1.1189 -1.0467 1.0746 1.094 1.0488 1.1517 -1.0558 -1.0631 -0.9674 -1.0443 1.0923 1.0917 1.1293 1.1429 -1.1138 -1.0816 -0.9959 -1.0528 1.0546 0.9517 1.117 1.1124 -1.1198 -1.2399 -1.0271 -1.0149 0.262 0.8794 1.0015 -0.3451 -0.1202 -0.1396 -0.1013 -0.083 -0.01 -0.0424 -0.0193 -0.0118 0.0449 0.0157 0.0948 0.0168 0.0795 0.1182 0.0553 0.1024 -0.9965 0.7645 -1.0452 0.7146 0.7536 -1.0087 0.8042 -0.9558 0.9062 -0.8508 0.8407 -0.92 -0.9252 0.8293 0.8707 -0.8943 0.9298 -0.8296 -0.8529 0.9077 0.9958 -0.7642 0.8576 -0.899 -0.7994 0.9616 1.0423 -0.7179 0.9373 -0.8368 0.0471 -0.8247 0.945 0.1759 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002AFE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -5.7336 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14123256 10 18411138034621781483 14251764 18 18410855447243273083 14251764 46 18410573985156745379 155225 1 12463562999158062258 22224240 67 18408602573762019506 232437 2 18333731316921197618 23521765 1 18341894095129024885 23581129 1 18409449184756236295 246663 6 17530685407087965844 33684 2 18410855460128161794 67123 10 18410575097547980805 8209 1 18410856563934756869 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 329.27 35.25 0.79 0.62 0.71 0 0 -0.58 2.1 0 0 0 0 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 582.556 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 215.6 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 17 5 19 22 21 4 23 11 15 9 13 18 10 16 12 2 8 20 14 7 3 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 0 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 15 hydrophobe 1 16 hydrophobe 16 0 0 0 0 0 0 0 1 1