REMARK Name = BDB031423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.237 -0.602 1.051 0.00 0.00 +0.118 C ATOM 2 N LIG 1 0.423 0.736 1.689 0.00 0.00 -0.275 N ATOM 3 C LIG 1 -0.559 1.639 1.338 0.00 0.00 +0.248 C ATOM 4 O LIG 1 -0.715 2.772 1.751 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -1.351 1.020 0.276 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.362 1.599 -0.473 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -2.904 0.874 -1.547 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -2.364 -0.405 -1.830 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -1.335 -0.965 -1.058 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.843 -0.253 0.026 0.00 0.00 -0.005 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 1.549 -1.119 0.439 0.00 0.00 -0.017 A ATOM 12 C LIG 1 2.389 -2.014 1.130 0.00 0.00 +0.007 A ATOM 13 C LIG 1 3.604 -2.443 0.585 0.00 0.00 +0.020 A ATOM 14 C LIG 1 4.012 -1.969 -0.656 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 5.515 -2.480 -1.319 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 3.218 -1.068 -1.357 0.00 0.00 +0.020 A ATOM 17 C LIG 1 2.004 -0.641 -0.810 0.00 0.00 +0.007 A ENDBRANCH 1 11 BRANCH 1 20 ATOM 18 C LIG 1 -0.703 -3.810 0.709 0.00 0.00 +0.010 C ATOM 19 C LIG 1 -0.731 -3.039 1.982 0.00 0.00 +0.023 C ATOM 20 C LIG 1 -0.359 -1.562 2.163 0.00 0.00 +0.099 C ATOM 21 C LIG 1 -1.812 -2.015 2.201 0.00 0.00 +0.044 C BRANCH 20 22 ATOM 22 O LIG 1 0.146 -1.295 3.503 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 -0.221 -0.454 3.832 0.00 0.00 +0.210 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 7 24 ATOM 24 C LIG 1 -4.023 1.456 -2.411 0.00 0.00 +0.085 C ATOM 25 C LIG 1 -5.263 0.553 -2.393 0.00 0.00 +0.046 C ATOM 26 C LIG 1 -3.538 1.685 -3.848 0.00 0.00 +0.046 C BRANCH 24 27 ATOM 27 O LIG 1 -4.423 2.728 -1.889 0.00 0.00 -0.385 OA ATOM 28 H LIG 1 -5.128 3.077 -2.460 0.00 0.00 +0.211 HD ENDBRANCH 24 27 ENDBRANCH 7 24 BRANCH 2 29 ATOM 29 C LIG 1 1.585 1.131 2.487 0.00 0.00 +0.164 C BRANCH 29 30 ATOM 30 C LIG 1 2.747 1.683 1.683 0.00 0.00 +0.059 A ATOM 31 N LIG 1 3.932 1.025 1.783 0.00 0.00 -0.257 NA ATOM 32 C LIG 1 4.970 1.486 1.044 0.00 0.00 +0.131 A ATOM 33 C LIG 1 4.894 2.593 0.216 0.00 0.00 +0.059 A ATOM 34 CL LIG 1 6.252 3.112 -0.695 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 3.688 3.276 0.143 0.00 0.00 +0.023 A ATOM 36 C LIG 1 2.600 2.821 0.887 0.00 0.00 +0.026 A ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 7