REMARK Name = BDB061999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.020 -0.220 0.204 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -2.264 0.295 -0.859 0.00 0.00 +0.015 A ATOM 3 C LIG 1 -0.884 0.509 -0.725 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.238 0.216 0.473 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -0.984 -0.298 1.534 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.360 -0.510 1.404 0.00 0.00 +0.015 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -7.791 -1.092 1.187 0.00 0.00 +0.064 A ATOM 8 C LIG 1 -6.547 -0.848 0.573 0.00 0.00 +0.102 A ATOM 9 C LIG 1 -6.482 -0.773 -0.814 0.00 0.00 +0.067 A ATOM 10 N LIG 1 -5.160 -0.531 -1.083 0.00 0.00 -0.338 N ATOM 11 H LIG 1 -4.759 -0.443 -2.003 0.00 0.00 +0.167 HD ATOM 12 C LIG 1 -4.464 -0.459 0.103 0.00 0.00 +0.139 A ATOM 13 C LIG 1 -7.592 -0.931 -1.648 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -8.820 -1.174 -1.026 0.00 0.00 +0.003 A ATOM 15 N LIG 1 -5.289 -0.658 1.117 0.00 0.00 -0.227 NA ATOM 16 C LIG 1 -8.923 -1.253 0.365 0.00 0.00 +0.015 A BRANCH 7 20 ATOM 17 N LIG 1 -6.822 -1.010 3.417 0.00 0.00 -0.325 N ATOM 18 H LIG 1 -5.919 -0.820 2.986 0.00 0.00 +0.145 HD ATOM 19 H LIG 1 -6.896 -1.058 4.422 0.00 0.00 +0.145 HD ATOM 20 C LIG 1 -7.943 -1.183 2.658 0.00 0.00 +0.244 C ATOM 21 O LIG 1 -9.031 -1.402 3.178 0.00 0.00 -0.270 OA ENDBRANCH 7 20 ENDBRANCH 1 12 BRANCH 4 22 ATOM 22 O LIG 1 1.093 0.366 0.737 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 1.915 1.056 -0.207 0.00 0.00 +0.229 C BRANCH 23 24 ATOM 24 C LIG 1 2.528 0.066 -1.198 0.00 0.00 +0.041 C BRANCH 24 25 ATOM 25 C LIG 1 3.410 0.732 -2.258 0.00 0.00 +0.003 C BRANCH 25 26 ATOM 26 C LIG 1 4.910 0.731 -1.940 0.00 0.00 +0.000 C BRANCH 26 27 ATOM 27 C LIG 1 5.290 1.569 -0.720 0.00 0.00 +0.000 C BRANCH 27 28 ATOM 28 C LIG 1 6.802 1.799 -0.587 0.00 0.00 +0.009 C BRANCH 28 29 ATOM 29 C LIG 1 7.630 0.531 -0.378 0.00 0.00 +0.098 C BRANCH 29 30 ATOM 30 C LIG 1 7.408 -0.120 0.972 0.00 0.00 +0.235 C ATOM 31 N LIG 1 7.986 -1.367 1.076 0.00 0.00 -0.197 N ATOM 32 H LIG 1 8.790 -1.627 0.515 0.00 0.00 +0.182 HD ATOM 33 O LIG 1 6.797 0.392 1.906 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 O LIG 1 7.928 -1.941 2.370 0.00 0.00 -0.295 OA ATOM 35 H LIG 1 7.406 -1.276 2.873 0.00 0.00 +0.241 HD ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 12