REMARK Name = BDB013325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.505 0.494 -0.578 0.00 0.00 -0.290 N ATOM 2 C LIG 1 0.474 -0.319 0.181 0.00 0.00 +0.114 C ATOM 3 C LIG 1 1.623 0.585 0.710 0.00 0.00 +0.045 C ATOM 4 C LIG 1 2.247 1.362 -0.459 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.201 2.208 -1.223 0.00 0.00 +0.055 C ATOM 6 C LIG 1 1.861 2.675 -2.537 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.068 1.399 -1.547 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.713 1.634 -2.569 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.974 -1.559 -0.573 0.00 0.00 -0.026 A ATOM 10 C LIG 1 1.224 -2.739 0.157 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.702 -3.893 -0.469 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.935 -3.886 -1.840 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 2.525 -5.303 -2.615 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 1.694 -2.737 -2.585 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.219 -1.581 -1.956 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 2.625 -0.124 1.613 0.00 0.00 -0.041 A ATOM 17 C LIG 1 2.317 -0.281 2.977 0.00 0.00 +0.024 A ATOM 18 C LIG 1 3.198 -0.943 3.834 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 2.795 -1.124 5.496 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 4.395 -1.462 3.352 0.00 0.00 +0.020 A ATOM 21 C LIG 1 4.712 -1.319 2.003 0.00 0.00 +0.002 A ATOM 22 C LIG 1 3.834 -0.657 1.140 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -1.959 0.141 -0.582 0.00 0.00 +0.079 C BRANCH 23 25 ATOM 24 C LIG 1 -2.394 -2.387 -1.124 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -2.302 -0.953 -1.626 0.00 0.00 +0.019 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 -2.517 -0.081 0.850 0.00 0.00 +0.056 C BRANCH 26 27 ATOM 27 C LIG 1 -3.951 0.434 1.115 0.00 0.00 +0.062 C ATOM 28 C LIG 1 -5.001 -0.053 0.119 0.00 0.00 +0.041 C ATOM 29 C LIG 1 -4.372 0.049 2.538 0.00 0.00 +0.041 C BRANCH 27 30 ATOM 30 O LIG 1 -3.903 1.861 1.063 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 -4.810 2.210 1.109 0.00 0.00 +0.210 HD ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 32 ATOM 32 C LIG 1 0.786 3.425 -0.361 0.00 0.00 +0.136 C BRANCH 32 33 ATOM 33 C LIG 1 -0.162 4.400 -1.028 0.00 0.00 +0.306 C ATOM 34 O LIG 1 -1.377 4.351 -0.924 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 0.464 5.378 -1.720 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 1.437 5.319 -1.722 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10