REMARK Name = BDB000407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.526 -0.189 0.330 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.014 1.162 0.100 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 0.622 1.802 0.590 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.109 1.408 -0.882 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.045 -0.205 -0.049 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 2.641 0.978 0.511 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 3.347 1.259 -0.108 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 2.776 -1.442 0.516 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 4.206 -1.719 -0.007 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 5.039 -0.441 -0.039 0.00 0.00 +0.216 C ATOM 11 N LIG 1 5.725 -0.190 1.129 0.00 0.00 -0.315 N ATOM 12 H LIG 1 5.453 -0.706 1.957 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 5.033 0.333 -0.992 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 6.443 1.058 1.341 0.00 0.00 +0.113 C BRANCH 14 15 ATOM 15 C LIG 1 7.716 1.150 0.504 0.00 0.00 +0.114 C BRANCH 15 16 ATOM 16 C LIG 1 8.508 2.399 0.843 0.00 0.00 +0.217 C ATOM 17 N LIG 1 9.673 2.624 0.114 0.00 0.00 -0.308 N ATOM 18 C LIG 1 10.502 3.765 0.467 0.00 0.00 +0.131 C ATOM 19 C LIG 1 10.266 1.671 -0.813 0.00 0.00 +0.131 C ATOM 20 O LIG 1 8.132 3.166 1.731 0.00 0.00 -0.276 OA ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 21 ATOM 21 C LIG 1 4.266 -2.549 -1.320 0.00 0.00 -0.005 C ATOM 22 C LIG 1 5.716 -2.832 -1.734 0.00 0.00 +0.008 C ATOM 23 C LIG 1 3.486 -1.990 -2.509 0.00 0.00 +0.008 C ENDBRANCH 9 21 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 24 ATOM 24 C LIG 1 -0.277 -1.240 -0.458 0.00 0.00 +0.025 C BRANCH 24 25 ATOM 25 C LIG 1 -1.803 -1.397 -0.197 0.00 0.00 -0.003 C BRANCH 25 26 ATOM 26 C LIG 1 -2.232 -1.786 1.253 0.00 0.00 -0.014 C ATOM 27 C LIG 1 -2.287 -0.647 2.275 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -1.398 -2.943 1.813 0.00 0.00 +0.007 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 -2.621 -0.229 -0.805 0.00 0.00 +0.039 C BRANCH 29 34 ATOM 30 C LIG 1 -6.436 -0.279 -0.485 0.00 0.00 +0.162 A ATOM 31 C LIG 1 -6.789 -1.194 -1.497 0.00 0.00 +0.162 A ATOM 32 C LIG 1 -5.787 -1.782 -2.274 0.00 0.00 +0.049 A ATOM 33 C LIG 1 -4.443 -1.467 -2.051 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -4.079 -0.565 -1.047 0.00 0.00 -0.043 A ATOM 35 C LIG 1 -5.086 0.030 -0.273 0.00 0.00 +0.053 A BRANCH 31 36 ATOM 36 O LIG 1 -8.132 -1.447 -1.640 0.00 0.00 -0.491 OA ATOM 37 C LIG 1 -8.529 -2.299 -2.704 0.00 0.00 +0.277 C ENDBRANCH 31 36 BRANCH 30 38 ATOM 38 O LIG 1 -7.477 0.255 0.234 0.00 0.00 -0.488 OA BRANCH 38 39 ATOM 39 C LIG 1 -7.167 1.188 1.266 0.00 0.00 +0.231 C BRANCH 39 40 ATOM 40 C LIG 1 -8.473 1.629 1.925 0.00 0.00 +0.069 C BRANCH 40 41 ATOM 41 C LIG 1 -9.333 2.478 0.989 0.00 0.00 +0.163 C BRANCH 41 43 ATOM 42 C LIG 1 -8.914 4.724 1.653 0.00 0.00 +0.193 C ATOM 43 O LIG 1 -8.702 3.719 0.671 0.00 0.00 -0.383 OA ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 30 38 ENDBRANCH 29 34 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 21