REMARK Name = BDB001252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.348 -0.037 -0.693 0.00 0.00 +0.104 A ATOM 2 C LIG 1 0.079 -1.248 -1.374 0.00 0.00 +0.122 A ATOM 3 C LIG 1 -1.232 -1.211 -1.814 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -1.854 -2.201 -2.488 0.00 0.00 -0.226 NA ATOM 5 C LIG 1 -1.060 -3.259 -2.721 0.00 0.00 +0.092 A ATOM 6 C LIG 1 0.290 -3.321 -2.281 0.00 0.00 +0.090 A ATOM 7 C LIG 1 1.036 -4.458 -2.564 0.00 0.00 +0.030 A ATOM 8 C LIG 1 0.492 -5.534 -3.267 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -0.826 -5.474 -3.696 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -1.588 -4.338 -3.419 0.00 0.00 +0.030 A ATOM 11 N LIG 1 -1.791 -0.020 -1.396 0.00 0.00 -0.307 N ATOM 12 N LIG 1 0.880 -2.325 -1.598 0.00 0.00 -0.241 NA ATOM 13 C LIG 1 -0.805 0.748 -0.791 0.00 0.00 +0.122 A ENDROOT BRANCH 1 16 ATOM 14 N LIG 1 2.619 -0.532 -0.127 0.00 0.00 -0.311 N ATOM 15 H LIG 1 2.441 -1.419 -0.594 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 1.585 0.371 -0.037 0.00 0.00 +0.250 C ATOM 17 O LIG 1 1.685 1.442 0.558 0.00 0.00 -0.270 OA BRANCH 14 18 ATOM 18 C LIG 1 3.899 -0.322 0.514 0.00 0.00 +0.107 C BRANCH 18 19 ATOM 19 C LIG 1 3.859 -0.724 1.986 0.00 0.00 +0.047 C BRANCH 19 20 ATOM 20 C LIG 1 5.184 -0.443 2.683 0.00 0.00 +0.161 C BRANCH 20 22 ATOM 21 C LIG 1 7.472 -1.003 2.695 0.00 0.00 +0.193 C ATOM 22 O LIG 1 6.212 -1.224 2.076 0.00 0.00 -0.383 OA ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 1 16 BRANCH 13 23 ATOM 23 N LIG 1 -0.919 2.036 -0.282 0.00 0.00 -0.264 N ATOM 24 H LIG 1 -0.161 2.346 0.331 0.00 0.00 +0.157 HD ATOM 25 C LIG 1 -1.700 3.055 -0.792 0.00 0.00 +0.285 C ATOM 26 O LIG 1 -2.412 2.969 -1.789 0.00 0.00 -0.266 OA BRANCH 25 27 ATOM 27 C LIG 1 -1.558 4.299 -0.058 0.00 0.00 +0.189 A ATOM 28 O LIG 1 -0.710 4.358 1.018 0.00 0.00 -0.458 OA ATOM 29 C LIG 1 -0.769 5.623 1.508 0.00 0.00 +0.196 A ATOM 30 C LIG 1 -1.640 6.387 0.768 0.00 0.00 +0.042 A ATOM 31 C LIG 1 -2.149 5.536 -0.242 0.00 0.00 +0.054 A ENDBRANCH 25 27 ENDBRANCH 13 23 BRANCH 11 32 ATOM 32 C LIG 1 -3.236 0.200 -1.455 0.00 0.00 +0.160 C BRANCH 32 33 ATOM 33 C LIG 1 -3.865 0.413 -0.097 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -4.653 1.548 0.148 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -5.249 1.745 1.394 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.077 0.804 2.407 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.314 -0.338 2.172 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -3.716 -0.536 0.927 0.00 0.00 +0.005 A ENDBRANCH 32 33 ENDBRANCH 11 32 TORSDOF 9