REMARK Name = BDB062236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.262 -0.749 0.875 0.00 0.00 +0.041 A ATOM 2 C LIG 1 0.485 0.113 1.703 0.00 0.00 +0.172 A ATOM 3 N LIG 1 -0.731 -0.356 2.135 0.00 0.00 -0.253 N ATOM 4 C LIG 1 -1.237 0.617 2.945 0.00 0.00 +0.232 A ATOM 5 N LIG 1 -0.421 1.646 2.964 0.00 0.00 -0.137 NA ATOM 6 C LIG 1 -1.243 -1.603 1.770 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -0.538 -2.398 1.012 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 0.668 1.329 2.180 0.00 0.00 -0.129 NA ATOM 9 C LIG 1 0.695 -1.943 0.581 0.00 0.00 +0.126 A ENDROOT BRANCH 1 13 ATOM 10 N LIG 1 5.134 0.583 -0.431 0.00 0.00 -0.177 NA ATOM 11 C LIG 1 3.949 1.130 -1.144 0.00 0.00 +0.114 C ATOM 12 C LIG 1 2.717 1.007 -0.244 0.00 0.00 +0.052 C ATOM 13 C LIG 1 2.575 -0.384 0.332 0.00 0.00 -0.037 C ATOM 14 C LIG 1 3.636 -1.215 0.342 0.00 0.00 -0.006 C ATOM 15 C LIG 1 5.007 -0.873 -0.178 0.00 0.00 +0.136 C BRANCH 10 17 ATOM 16 C LIG 1 6.790 2.713 -0.573 0.00 0.00 +0.215 C ATOM 17 S LIG 1 6.644 1.013 -1.082 0.00 0.00 +0.029 S ATOM 18 O LIG 1 6.534 0.960 -2.524 0.00 0.00 -0.158 OA ATOM 19 O LIG 1 7.662 0.259 -0.382 0.00 0.00 -0.158 OA ENDBRANCH 10 17 ENDBRANCH 1 13 BRANCH 6 20 ATOM 20 N LIG 1 -2.482 -2.014 2.207 0.00 0.00 -0.311 N ATOM 21 H LIG 1 -2.539 -3.027 2.087 0.00 0.00 +0.149 HD BRANCH 20 22 ATOM 22 C LIG 1 -3.704 -1.410 1.653 0.00 0.00 +0.149 C BRANCH 22 23 ATOM 23 C LIG 1 -3.982 -1.846 0.198 0.00 0.00 +0.195 C ATOM 24 O LIG 1 -5.416 -1.736 -0.041 0.00 0.00 -0.487 OA ATOM 25 C LIG 1 -5.551 -0.618 -0.819 0.00 0.00 +0.124 A ATOM 26 C LIG 1 -4.348 -0.122 -1.296 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -4.316 1.000 -2.105 0.00 0.00 +0.045 A ATOM 28 C LIG 1 -5.529 1.611 -2.413 0.00 0.00 +0.124 A ATOM 29 C LIG 1 -6.746 1.110 -1.933 0.00 0.00 +0.042 A ATOM 30 F LIG 1 -5.534 2.701 -3.193 0.00 0.00 -0.205 F ATOM 31 C LIG 1 -6.762 -0.028 -1.124 0.00 0.00 +0.049 A ATOM 32 C LIG 1 -3.242 -0.999 -0.854 0.00 0.00 +0.085 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 6 20 TORSDOF 5