REMARK Name = BDB053999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.523 -0.717 -0.421 0.00 0.00 +0.240 C ATOM 2 N LIG 1 -5.272 -0.331 -0.874 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -5.028 0.655 -1.957 0.00 0.00 +0.189 C ATOM 4 C LIG 1 -3.799 1.518 -1.664 0.00 0.00 +0.069 C ATOM 5 C LIG 1 -2.599 0.684 -1.305 0.00 0.00 -0.040 A ATOM 6 C LIG 1 -2.769 -0.565 -0.692 0.00 0.00 -0.023 A ATOM 7 C LIG 1 -1.635 -1.315 -0.326 0.00 0.00 +0.051 A ATOM 8 C LIG 1 -0.349 -0.825 -0.559 0.00 0.00 +0.121 A ATOM 9 C LIG 1 -0.194 0.416 -1.175 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -1.308 1.173 -1.538 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -4.136 -1.135 -0.410 0.00 0.00 +0.144 C ATOM 12 O LIG 1 -6.705 -1.761 0.199 0.00 0.00 -0.271 OA ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -7.804 1.355 -0.234 0.00 0.00 +0.005 C ATOM 14 C LIG 1 -7.688 0.125 -0.757 0.00 0.00 +0.067 C BRANCH 13 17 ATOM 15 C LIG 1 -9.056 2.316 -2.961 0.00 0.00 +0.035 C ATOM 16 C LIG 1 -9.512 2.604 -1.566 0.00 0.00 -0.030 C ATOM 17 C LIG 1 -8.963 2.198 -0.408 0.00 0.00 -0.004 C ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 3 18 ATOM 18 C LIG 1 -4.933 0.020 -3.356 0.00 0.00 +0.326 C ATOM 19 O LIG 1 -4.618 0.639 -4.364 0.00 0.00 -0.249 OA BRANCH 18 20 ATOM 20 O LIG 1 -5.306 -1.280 -3.412 0.00 0.00 -0.479 OA ATOM 21 H LIG 1 -5.563 -1.631 -2.537 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 3 18 BRANCH 8 22 ATOM 22 O LIG 1 0.820 -1.460 -0.248 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 0.738 -2.571 0.646 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 C LIG 1 2.147 -2.998 1.061 0.00 0.00 +0.100 C BRANCH 24 25 ATOM 25 C LIG 1 2.859 -1.996 1.901 0.00 0.00 +0.086 A ATOM 26 C LIG 1 2.522 -1.449 3.119 0.00 0.00 +0.126 A ATOM 27 C LIG 1 1.391 -1.586 4.051 0.00 0.00 +0.088 C ATOM 28 O LIG 1 3.511 -0.581 3.474 0.00 0.00 -0.441 OA ATOM 29 C LIG 1 4.445 -0.639 2.455 0.00 0.00 +0.220 A ATOM 30 N LIG 1 4.079 -1.494 1.508 0.00 0.00 -0.214 NA BRANCH 29 31 ATOM 31 C LIG 1 5.628 0.152 2.490 0.00 0.00 +0.063 C ATOM 32 C LIG 1 6.559 0.072 1.524 0.00 0.00 -0.018 C BRANCH 32 33 ATOM 33 C LIG 1 7.826 0.894 1.508 0.00 0.00 +0.011 C BRANCH 33 34 ATOM 34 C LIG 1 7.867 1.932 0.362 0.00 0.00 +0.004 C ATOM 35 C LIG 1 7.334 1.487 -0.996 0.00 0.00 +0.004 C ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 9.086 0.004 1.596 0.00 0.00 +0.004 C ATOM 37 C LIG 1 9.417 -0.833 0.369 0.00 0.00 +0.004 C ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 29 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 8 22 TORSDOF 12