REMARK Name = BDB022235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.755 1.254 0.417 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -0.282 1.268 0.193 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.445 2.460 0.379 0.00 0.00 +0.054 A ATOM 4 C LIG 1 1.838 2.445 0.205 0.00 0.00 +0.028 A ATOM 5 C LIG 1 2.508 1.278 -0.174 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.806 0.100 -0.415 0.00 0.00 +0.032 A ATOM 7 N LIG 1 -0.243 3.665 0.710 0.00 0.00 -0.311 N ATOM 8 C LIG 1 0.492 4.908 0.883 0.00 0.00 +0.152 C ATOM 9 C LIG 1 -1.622 3.706 0.814 0.00 0.00 +0.253 A ATOM 10 O LIG 1 -2.278 4.722 1.042 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 0.416 0.114 -0.226 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -2.348 2.429 0.666 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -2.422 0.039 0.350 0.00 0.00 -0.335 N ATOM 14 H LIG 1 -1.854 -0.781 0.554 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 -4.092 -0.231 2.126 0.00 0.00 +0.035 C ATOM 16 C LIG 1 -3.838 -0.247 0.614 0.00 0.00 +0.123 C BRANCH 16 17 ATOM 17 C LIG 1 -4.248 -1.604 0.062 0.00 0.00 +0.098 A ATOM 18 S LIG 1 -5.758 -1.804 -0.742 0.00 0.00 -0.079 S ATOM 19 C LIG 1 -5.391 -3.458 -0.995 0.00 0.00 +0.066 A ATOM 20 C LIG 1 -4.157 -3.750 -0.455 0.00 0.00 +0.119 A ATOM 21 N LIG 1 -3.505 -2.694 0.150 0.00 0.00 -0.250 NA ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 22 ATOM 22 N LIG 1 2.430 -1.107 -0.785 0.00 0.00 -0.313 N ATOM 23 H LIG 1 1.822 -1.710 -1.337 0.00 0.00 +0.152 HD BRANCH 22 24 ATOM 24 C LIG 1 3.744 -1.584 -0.580 0.00 0.00 +0.053 A ATOM 25 C LIG 1 4.358 -2.455 -1.500 0.00 0.00 +0.110 A ATOM 26 C LIG 1 5.668 -2.849 -1.255 0.00 0.00 +0.148 A ATOM 27 CL LIG 1 6.543 -3.910 -2.293 0.00 0.00 -0.061 Cl ATOM 28 N LIG 1 6.400 -2.451 -0.190 0.00 0.00 -0.242 NA ATOM 29 C LIG 1 5.797 -1.619 0.678 0.00 0.00 +0.114 A ATOM 30 C LIG 1 4.498 -1.164 0.524 0.00 0.00 +0.044 A BRANCH 25 31 ATOM 31 C LIG 1 3.660 -2.922 -2.654 0.00 0.00 +0.104 C ATOM 32 N LIG 1 3.043 -3.289 -3.567 0.00 0.00 -0.191 NA ENDBRANCH 25 31 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 6