REMARK Name = BDB003042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.651 0.308 0.510 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -5.252 -0.164 0.245 0.00 0.00 -0.048 A ATOM 3 C LIG 1 -4.155 0.652 0.568 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.842 0.247 0.370 0.00 0.00 +0.074 A ATOM 5 C LIG 1 -2.621 -1.043 -0.169 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.301 -1.476 -0.379 0.00 0.00 +0.025 A ATOM 7 C LIG 1 -0.262 -0.597 -0.040 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -0.617 0.637 0.479 0.00 0.00 +0.161 A ATOM 9 N LIG 1 0.561 1.285 0.719 0.00 0.00 -0.248 N ATOM 10 C LIG 1 0.727 2.612 1.255 0.00 0.00 +0.174 C ATOM 11 N LIG 1 1.653 0.557 0.406 0.00 0.00 -0.154 NA ATOM 12 C LIG 1 1.163 -0.587 -0.073 0.00 0.00 +0.156 A ATOM 13 C LIG 1 -3.709 -1.873 -0.482 0.00 0.00 +0.010 A ATOM 14 N LIG 1 -1.861 1.100 0.701 0.00 0.00 -0.228 NA ATOM 15 C LIG 1 -5.016 -1.437 -0.271 0.00 0.00 +0.004 A ENDROOT BRANCH 12 16 ATOM 16 N LIG 1 1.930 -1.643 -0.518 0.00 0.00 -0.264 N ATOM 17 H LIG 1 1.440 -2.508 -0.700 0.00 0.00 +0.157 HD ATOM 18 C LIG 1 3.296 -1.768 -0.565 0.00 0.00 +0.251 C ATOM 19 O LIG 1 3.790 -2.886 -0.724 0.00 0.00 -0.270 OA BRANCH 18 20 ATOM 20 C LIG 1 4.209 -0.617 -0.467 0.00 0.00 +0.055 A ATOM 21 C LIG 1 4.087 0.486 -1.302 0.00 0.00 +0.123 A ATOM 22 N LIG 1 4.957 1.529 -1.310 0.00 0.00 -0.263 NA ATOM 23 C LIG 1 5.995 1.453 -0.447 0.00 0.00 +0.111 A ATOM 24 C LIG 1 6.213 0.383 0.409 0.00 0.00 +0.020 A ATOM 25 C LIG 1 5.309 -0.676 0.389 0.00 0.00 +0.016 A ENDBRANCH 18 20 ENDBRANCH 12 16 TORSDOF 2