REMARK Name = BDB046511 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.001 -0.367 0.223 0.00 0.00 +0.262 C ATOM 2 C LIG 1 2.239 -1.194 -0.149 0.00 0.00 +0.261 C ATOM 3 O LIG 1 2.191 -2.210 -0.844 0.00 0.00 -0.271 OA ATOM 4 N LIG 1 3.421 -0.746 0.436 0.00 0.00 -0.263 N ATOM 5 C LIG 1 3.479 0.581 0.957 0.00 0.00 +0.078 A ATOM 6 C LIG 1 2.362 1.421 0.814 0.00 0.00 +0.143 A ATOM 7 C LIG 1 2.392 2.747 1.252 0.00 0.00 +0.047 A ATOM 8 C LIG 1 3.534 3.253 1.864 0.00 0.00 +0.004 A ATOM 9 C LIG 1 4.648 2.435 2.022 0.00 0.00 +0.002 A ATOM 10 C LIG 1 4.624 1.111 1.567 0.00 0.00 +0.027 A ATOM 11 O LIG 1 1.202 1.038 0.195 0.00 0.00 -0.478 OA ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -0.173 -0.705 -0.700 0.00 0.00 +0.095 C BRANCH 12 13 ATOM 13 C LIG 1 -1.456 0.003 -0.275 0.00 0.00 +0.233 C BRANCH 13 14 ATOM 14 O LIG 1 -2.512 -0.382 -1.169 0.00 0.00 -0.492 OA BRANCH 14 16 ATOM 15 C LIG 1 -4.787 -0.217 -0.459 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -3.577 -0.923 -0.498 0.00 0.00 +0.124 A ATOM 17 C LIG 1 -3.470 -2.194 0.071 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -4.563 -2.754 0.731 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -5.763 -2.050 0.808 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -5.877 -0.790 0.215 0.00 0.00 +0.008 A BRANCH 15 21 ATOM 21 C LIG 1 -4.923 1.139 -1.107 0.00 0.00 +0.159 C BRANCH 21 23 ATOM 22 O LIG 1 -3.744 2.208 0.772 0.00 0.00 -0.251 OA ATOM 23 C LIG 1 -4.285 2.257 -0.321 0.00 0.00 +0.309 C BRANCH 23 24 ATOM 24 O LIG 1 -4.380 3.441 -0.967 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -3.936 4.072 -0.363 0.00 0.00 +0.295 HD ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 BRANCH 4 26 ATOM 26 C LIG 1 4.616 -1.586 0.308 0.00 0.00 +0.141 C BRANCH 26 27 ATOM 27 C LIG 1 5.324 -1.396 -1.040 0.00 0.00 +0.175 C BRANCH 27 28 ATOM 28 O LIG 1 4.700 -2.135 -2.087 0.00 0.00 -0.393 OA ATOM 29 H LIG 1 3.744 -2.216 -1.883 0.00 0.00 +0.209 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 10