REMARK Name = BDB013351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.647 0.088 0.981 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.356 -0.553 0.099 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.215 0.504 -0.651 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.842 1.449 0.377 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.763 2.213 1.169 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.283 2.530 2.588 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.553 1.423 1.368 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.525 1.988 1.886 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.194 -1.611 0.829 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.588 -2.774 0.138 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.364 -3.755 0.761 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.753 -3.588 2.086 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -3.708 -4.794 2.855 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.372 -2.451 2.791 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.597 -1.470 2.166 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.187 -0.085 -1.666 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.702 -0.448 -2.936 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.553 -1.013 -3.887 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.934 -1.459 -5.429 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.896 -1.226 -3.594 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.391 -0.871 -2.340 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.544 -0.306 -1.384 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.965 -0.587 1.191 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 1.803 -2.023 1.645 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.851 -3.220 0.722 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.965 -2.991 1.704 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.945 -0.378 0.005 0.00 0.00 +0.128 C BRANCH 27 28 ATOM 28 N LIG 1 3.119 1.052 -0.328 0.00 0.00 -0.193 NA ATOM 29 H LIG 1 2.915 1.715 0.434 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 2.683 1.616 -1.836 0.00 0.00 +0.029 S ATOM 31 O LIG 1 1.734 0.693 -2.418 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 2.342 3.008 -1.648 0.00 0.00 -0.158 OA BRANCH 30 34 ATOM 33 C LIG 1 4.749 0.149 -2.948 0.00 0.00 +0.029 C ATOM 34 C LIG 1 4.221 1.553 -2.747 0.00 0.00 +0.181 C ENDBRANCH 30 34 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -0.370 3.527 0.431 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -1.433 4.597 0.368 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -2.611 4.503 0.663 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -0.945 5.762 -0.105 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -1.717 6.364 -0.119 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11