REMARK Name = BDB053384 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.352 -0.161 -3.360 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -1.028 0.079 -3.442 0.00 0.00 +0.221 C ATOM 3 O LIG 1 -1.753 -0.454 -4.289 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -1.687 0.954 -2.358 0.00 0.00 +0.096 C ATOM 5 C LIG 1 -2.166 0.025 -1.198 0.00 0.00 +0.034 C ATOM 6 C LIG 1 -3.551 -0.582 -1.511 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -4.550 0.449 -2.022 0.00 0.00 +0.081 C ATOM 8 N LIG 1 -4.061 1.093 -3.237 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -3.868 0.369 -3.941 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -2.809 1.804 -2.985 0.00 0.00 +0.094 C BRANCH 5 11 ATOM 11 C LIG 1 -2.133 0.619 0.222 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -1.958 -0.278 1.402 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -1.832 0.275 2.698 0.00 0.00 +0.053 A ATOM 14 C LIG 1 -1.641 -0.577 3.802 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -1.580 -1.957 3.635 0.00 0.00 +0.043 A ATOM 16 C LIG 1 -1.717 -2.514 2.375 0.00 0.00 +0.021 A ATOM 17 CL LIG 1 -1.327 -2.977 4.998 0.00 0.00 -0.083 Cl ATOM 18 N LIG 1 -1.897 1.691 2.873 0.00 0.00 -0.311 N ATOM 19 C LIG 1 -1.749 2.274 4.197 0.00 0.00 +0.152 C ATOM 20 C LIG 1 -2.071 2.547 1.804 0.00 0.00 +0.252 A ATOM 21 O LIG 1 -2.107 3.774 1.886 0.00 0.00 -0.268 OA ATOM 22 C LIG 1 -1.904 -1.681 1.271 0.00 0.00 +0.011 A ATOM 23 C LIG 1 -2.193 1.938 0.464 0.00 0.00 +0.074 A ENDBRANCH 5 11 ENDBRANCH 2 4 BRANCH 1 24 ATOM 24 C LIG 1 1.022 -1.174 -4.173 0.00 0.00 +0.077 C ATOM 25 C LIG 1 0.765 -1.348 -5.644 0.00 0.00 +0.024 C ATOM 26 C LIG 1 0.373 -2.433 -4.676 0.00 0.00 +0.024 C ENDBRANCH 1 24 BRANCH 1 27 ATOM 27 C LIG 1 1.271 0.741 -2.639 0.00 0.00 +0.143 C BRANCH 27 32 ATOM 28 C LIG 1 1.716 -1.130 0.678 0.00 0.00 -0.044 A ATOM 29 C LIG 1 1.786 -0.054 1.570 0.00 0.00 +0.049 A ATOM 30 C LIG 1 1.673 1.263 1.119 0.00 0.00 +0.121 A ATOM 31 C LIG 1 1.512 1.505 -0.246 0.00 0.00 +0.050 A ATOM 32 C LIG 1 1.421 0.441 -1.163 0.00 0.00 -0.026 A ATOM 33 C LIG 1 1.540 -0.872 -0.687 0.00 0.00 +0.009 A BRANCH 28 34 ATOM 34 C LIG 1 1.840 -2.549 1.176 0.00 0.00 +0.037 C BRANCH 34 35 ATOM 35 C LIG 1 3.255 -3.098 0.981 0.00 0.00 +0.033 C BRANCH 35 36 ATOM 36 C LIG 1 3.391 -4.518 1.520 0.00 0.00 +0.160 C BRANCH 36 38 ATOM 37 C LIG 1 2.615 -6.725 1.245 0.00 0.00 +0.193 C ATOM 38 O LIG 1 2.512 -5.380 0.800 0.00 0.00 -0.383 OA ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 28 34 BRANCH 30 39 ATOM 39 O LIG 1 1.748 2.208 2.104 0.00 0.00 -0.490 OA BRANCH 39 40 ATOM 40 C LIG 1 1.405 3.555 1.774 0.00 0.00 +0.257 C BRANCH 40 41 ATOM 41 C LIG 1 2.651 4.357 1.398 0.00 0.00 +0.200 C BRANCH 41 42 ATOM 42 O LIG 1 2.340 5.627 0.823 0.00 0.00 -0.380 OA ATOM 43 C LIG 1 1.821 6.558 1.764 0.00 0.00 +0.194 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 30 39 ENDBRANCH 27 32 ENDBRANCH 1 27 TORSDOF 13