REMARK Name = BDB001595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.874 -0.414 -0.883 0.00 0.00 +0.164 C ATOM 2 C LIG 1 -2.799 0.803 -1.823 0.00 0.00 +0.035 C ATOM 3 C LIG 1 -2.310 0.409 -3.229 0.00 0.00 +0.009 C ATOM 4 C LIG 1 -0.880 -0.113 -3.335 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.627 -1.416 -2.574 0.00 0.00 +0.077 C ATOM 6 C LIG 1 0.732 -2.020 -2.967 0.00 0.00 +0.025 C ATOM 7 C LIG 1 1.230 -2.684 -1.688 0.00 0.00 +0.034 C ATOM 8 C LIG 1 0.729 -1.741 -0.599 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -0.536 -1.243 -1.127 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -1.520 -0.818 -0.273 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -1.345 -0.780 0.950 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -5.147 -0.276 0.125 0.00 0.00 +0.230 C ATOM 13 N LIG 1 -3.784 -0.165 0.239 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -3.350 -0.105 1.158 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -5.706 -0.496 -0.949 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -5.922 -0.084 1.450 0.00 0.00 +0.137 C BRANCH 16 17 ATOM 17 N LIG 1 -7.358 0.105 1.156 0.00 0.00 -0.320 NA ATOM 18 H LIG 1 -7.668 -0.705 0.612 0.00 0.00 +0.119 HD ATOM 19 H LIG 1 -7.441 0.879 0.493 0.00 0.00 +0.119 HD ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -6.361 -1.121 3.740 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -5.704 -1.287 2.376 0.00 0.00 +0.024 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 1.733 -0.594 -0.363 0.00 0.00 +0.234 C ATOM 23 N LIG 1 2.710 -0.892 0.559 0.00 0.00 -0.303 N ATOM 24 H LIG 1 2.603 -1.694 1.163 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 1.703 0.458 -0.997 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 3.742 0.068 0.918 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 5.038 -0.150 0.140 0.00 0.00 -0.023 A ATOM 28 C LIG 1 5.381 -1.387 -0.435 0.00 0.00 +0.006 A ATOM 29 C LIG 1 6.588 -1.546 -1.120 0.00 0.00 +0.000 A ATOM 30 C LIG 1 7.472 -0.476 -1.239 0.00 0.00 +0.000 A ATOM 31 C LIG 1 7.152 0.755 -0.672 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.946 0.916 0.014 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 3.909 0.058 2.434 0.00 0.00 -0.023 A ATOM 34 C LIG 1 4.800 -0.807 3.092 0.00 0.00 +0.006 A ATOM 35 C LIG 1 4.892 -0.810 4.486 0.00 0.00 +0.000 A ATOM 36 C LIG 1 4.087 0.038 5.242 0.00 0.00 +0.000 A ATOM 37 C LIG 1 3.187 0.890 4.608 0.00 0.00 +0.000 A ATOM 38 C LIG 1 3.094 0.897 3.215 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 -2.017 1.974 -1.203 0.00 0.00 +0.111 C BRANCH 39 40 ATOM 40 N LIG 1 -2.152 3.191 -1.985 0.00 0.00 -0.299 N ATOM 41 H LIG 1 -3.078 3.411 -2.324 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 -1.460 4.308 -1.611 0.00 0.00 +0.297 C ATOM 43 O LIG 1 -0.659 4.390 -0.694 0.00 0.00 -0.253 OA ATOM 44 N LIG 1 -1.768 5.374 -2.393 0.00 0.00 -0.313 N ATOM 45 H LIG 1 -1.166 6.167 -2.206 0.00 0.00 +0.146 HD ATOM 46 H LIG 1 -1.871 5.165 -3.376 0.00 0.00 +0.146 HD ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 10