REMARK Name = BDB006396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.935 1.966 -3.618 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.602 1.639 -2.204 0.00 0.00 -0.022 A ATOM 3 C LIG 1 1.381 0.837 -1.314 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.706 0.778 -0.092 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.211 0.046 0.998 0.00 0.00 +0.027 A ATOM 6 C LIG 1 2.429 -0.624 0.844 0.00 0.00 +0.015 A ATOM 7 C LIG 1 3.132 -0.564 -0.360 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -0.453 1.524 -0.234 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.608 0.151 -1.446 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.519 2.064 -1.505 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.648 2.923 -1.965 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 4.433 -1.264 -0.545 0.00 0.00 +0.244 C ATOM 13 N LIG 1 5.209 -1.411 0.585 0.00 0.00 -0.307 N ATOM 14 H LIG 1 4.979 -0.874 1.409 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 4.777 -1.646 -1.659 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 6.554 -1.935 0.508 0.00 0.00 +0.141 C BRANCH 16 17 ATOM 17 C LIG 1 7.565 -0.827 0.355 0.00 0.00 -0.012 A ATOM 18 C LIG 1 8.042 -0.078 1.441 0.00 0.00 +0.046 A ATOM 19 CL LIG 1 7.498 -0.368 3.056 0.00 0.00 -0.083 Cl ATOM 20 C LIG 1 8.971 0.950 1.244 0.00 0.00 +0.020 A ATOM 21 C LIG 1 9.424 1.250 -0.040 0.00 0.00 +0.001 A ATOM 22 C LIG 1 8.944 0.529 -1.129 0.00 0.00 +0.000 A ATOM 23 C LIG 1 8.019 -0.498 -0.934 0.00 0.00 +0.006 A ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 24 ATOM 24 C LIG 1 -1.431 1.749 0.832 0.00 0.00 +0.157 C BRANCH 24 25 ATOM 25 C LIG 1 -2.702 0.952 0.650 0.00 0.00 -0.028 A ATOM 26 C LIG 1 -2.677 -0.429 0.414 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -3.866 -1.151 0.273 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -5.112 -0.517 0.378 0.00 0.00 -0.017 A ATOM 29 C LIG 1 -5.134 0.863 0.626 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -3.946 1.587 0.767 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 -6.362 -1.276 0.212 0.00 0.00 -0.004 A ATOM 32 C LIG 1 -7.301 -1.459 1.247 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -8.518 -2.119 1.011 0.00 0.00 +0.015 A ATOM 34 C LIG 1 -8.799 -2.637 -0.251 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -7.874 -2.490 -1.280 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.671 -1.814 -1.052 0.00 0.00 +0.009 A BRANCH 32 37 ATOM 37 C LIG 1 -7.079 -0.967 2.619 0.00 0.00 +0.337 C ATOM 38 O LIG 1 -7.861 -0.303 3.273 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 -5.922 -1.421 3.130 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 -5.894 -1.054 4.037 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 32 37 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 8 24 TORSDOF 8