REMARK Name = BDB000249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.888 -0.816 -0.141 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.118 -0.098 1.128 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 2.025 -0.352 1.541 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.437 -0.380 1.830 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.937 -0.332 -1.198 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 2.325 1.020 -0.922 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 1.944 1.204 -0.033 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 3.202 -1.194 -1.335 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 3.990 -1.518 -0.058 0.00 0.00 +0.074 C ATOM 10 C LIG 1 5.248 -2.322 -0.396 0.00 0.00 +0.017 C BRANCH 9 13 ATOM 11 N LIG 1 5.143 0.644 0.151 0.00 0.00 -0.315 N ATOM 12 H LIG 1 4.990 0.723 -0.847 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 4.377 -0.308 0.782 0.00 0.00 +0.216 C ATOM 14 O LIG 1 4.023 -0.229 1.958 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 5.469 1.878 0.834 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 6.565 2.668 0.123 0.00 0.00 +0.018 C BRANCH 16 18 ATOM 17 C LIG 1 8.258 0.774 -0.243 0.00 0.00 +0.004 C ATOM 18 C LIG 1 7.985 2.143 0.360 0.00 0.00 -0.002 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 19 ATOM 19 C LIG 1 -0.552 -0.498 -0.632 0.00 0.00 +0.028 C BRANCH 19 20 ATOM 20 C LIG 1 -1.719 -1.441 -0.163 0.00 0.00 -0.025 C ATOM 21 C LIG 1 -1.745 -1.608 1.364 0.00 0.00 +0.011 C ATOM 22 C LIG 1 -1.529 -2.821 -0.829 0.00 0.00 +0.011 C BRANCH 20 23 ATOM 23 C LIG 1 -3.044 -0.765 -0.650 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 C LIG 1 -4.364 -1.427 -0.246 0.00 0.00 +0.220 C ATOM 25 N LIG 1 -5.494 -0.624 -0.024 0.00 0.00 -0.271 N ATOM 26 C LIG 1 -5.688 0.734 -0.437 0.00 0.00 +0.039 A ATOM 27 C LIG 1 -6.572 1.563 0.285 0.00 0.00 -0.026 A ATOM 28 C LIG 1 -6.734 2.913 -0.068 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -6.073 3.435 -1.175 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -5.264 2.608 -1.943 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -7.347 1.011 1.449 0.00 0.00 +0.038 C ATOM 32 C LIG 1 -7.747 -0.411 1.111 0.00 0.00 +0.024 C ATOM 33 C LIG 1 -5.084 1.268 -1.582 0.00 0.00 +0.024 A ATOM 34 C LIG 1 -6.499 -1.238 0.851 0.00 0.00 +0.114 C ATOM 35 O LIG 1 -4.417 -2.647 -0.060 0.00 0.00 -0.275 OA ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 13