REMARK Name = BDB020612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.383 1.034 0.473 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.325 2.055 0.421 0.00 0.00 -0.017 A ATOM 3 C LIG 1 0.807 3.487 0.397 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -0.983 1.658 0.373 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -1.245 0.258 0.323 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -0.241 -0.711 0.371 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -0.809 -1.965 0.322 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -2.209 -1.798 0.213 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -2.436 -0.435 0.190 0.00 0.00 +0.100 A ATOM 10 C LIG 1 1.106 -0.282 0.464 0.00 0.00 +0.039 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -3.259 -2.800 0.090 0.00 0.00 -0.013 A ATOM 12 C LIG 1 -4.531 -2.581 0.642 0.00 0.00 +0.058 A ATOM 13 C LIG 1 -5.483 -3.569 0.496 0.00 0.00 +0.167 A ATOM 14 O LIG 1 -6.758 -3.517 0.969 0.00 0.00 -0.453 OA ATOM 15 C LIG 1 -7.263 -4.795 0.527 0.00 0.00 +0.466 C ATOM 16 O LIG 1 -6.289 -5.579 -0.194 0.00 0.00 -0.453 OA ATOM 17 C LIG 1 -5.217 -4.744 -0.165 0.00 0.00 +0.166 A ATOM 18 C LIG 1 -3.982 -4.998 -0.717 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -2.995 -4.014 -0.585 0.00 0.00 +0.012 A ENDBRANCH 8 11 BRANCH 1 22 ATOM 20 N LIG 1 3.571 1.017 -0.503 0.00 0.00 -0.307 N ATOM 21 H LIG 1 3.132 0.508 -1.263 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 2.828 1.390 0.589 0.00 0.00 +0.245 C ATOM 23 O LIG 1 3.272 1.974 1.569 0.00 0.00 -0.270 OA BRANCH 20 24 ATOM 24 C LIG 1 5.007 1.160 -0.553 0.00 0.00 +0.145 C BRANCH 24 31 ATOM 25 C LIG 1 7.423 -4.039 0.430 0.00 0.00 +0.063 C ATOM 26 C LIG 1 6.824 -2.676 0.275 0.00 0.00 +0.016 A ATOM 27 N LIG 1 6.201 -2.397 -0.915 0.00 0.00 -0.326 N ATOM 28 H LIG 1 6.155 -3.100 -1.642 0.00 0.00 +0.169 HD ATOM 29 C LIG 1 5.592 -1.205 -1.212 0.00 0.00 +0.254 A ATOM 30 O LIG 1 5.023 -1.030 -2.287 0.00 0.00 -0.268 OA ATOM 31 C LIG 1 5.644 -0.139 -0.156 0.00 0.00 +0.037 A ATOM 32 C LIG 1 6.262 -0.421 1.013 0.00 0.00 -0.039 A ATOM 33 C LIG 1 6.396 0.519 2.180 0.00 0.00 +0.044 C ATOM 34 C LIG 1 6.861 -1.732 1.226 0.00 0.00 +0.024 A ENDBRANCH 24 31 ENDBRANCH 20 24 ENDBRANCH 1 22 BRANCH 4 35 ATOM 35 C LIG 1 -2.130 2.684 0.427 0.00 0.00 +0.101 C ATOM 36 C LIG 1 -3.311 2.354 1.362 0.00 0.00 +0.031 C BRANCH 35 37 ATOM 37 N LIG 1 -2.479 3.226 -0.905 0.00 0.00 -0.290 NA ATOM 38 C LIG 1 -3.120 2.274 -1.829 0.00 0.00 +0.113 C ATOM 39 C LIG 1 -3.395 2.920 -3.199 0.00 0.00 +0.175 C ATOM 40 O LIG 1 -4.208 4.094 -3.070 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 -3.556 5.045 -2.219 0.00 0.00 +0.175 C ATOM 42 C LIG 1 -3.301 4.452 -0.825 0.00 0.00 +0.113 C ENDBRANCH 35 37 ENDBRANCH 4 35 TORSDOF 6