REMARK Name = BDB025203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.152 -1.234 1.707 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.562 -0.491 0.669 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.431 0.490 -0.015 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.479 -0.208 -0.898 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.689 1.517 -0.885 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.389 1.931 -0.231 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.551 0.693 -0.084 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.167 0.689 -0.356 0.00 0.00 +0.096 A ATOM 9 N LIG 1 0.369 1.719 -0.785 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -0.843 1.225 -0.864 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -0.858 -0.122 -0.566 0.00 0.00 -0.308 N ATOM 12 C LIG 1 0.428 -0.480 -0.207 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.012 -1.681 0.204 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.385 -1.662 0.486 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.159 -0.499 0.369 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.355 -1.214 1.955 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.995 -1.036 -0.650 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -2.538 -1.191 -2.086 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -4.055 -1.401 -2.144 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -4.575 -2.310 -1.028 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -4.187 -1.805 0.374 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -3.099 -0.726 0.367 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -4.092 -3.734 -1.264 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -3.085 -4.216 -0.766 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.870 -4.426 -2.126 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.631 -3.926 -2.475 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 4.857 -2.633 3.572 0.00 0.00 +0.282 C ATOM 28 O LIG 1 4.269 -1.933 2.477 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -1.957 1.886 -1.260 0.00 0.00 -0.284 N ATOM 30 H LIG 1 -1.787 2.401 -2.128 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 -2.587 2.855 -0.407 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -3.525 3.760 -0.949 0.00 0.00 +0.062 A ATOM 33 CL LIG 1 -3.848 3.784 -2.649 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 -4.213 4.663 -0.134 0.00 0.00 +0.022 A ATOM 35 C LIG 1 -3.993 4.665 1.242 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -3.091 3.763 1.800 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -2.402 2.858 0.985 0.00 0.00 +0.025 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6