REMARK Name = BDB000332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.042 0.448 2.487 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.456 1.657 1.779 0.00 0.00 +0.133 C ATOM 3 C LIG 1 -1.384 2.553 2.654 0.00 0.00 +0.107 C ATOM 4 N LIG 1 -1.707 2.006 3.970 0.00 0.00 -0.306 NA ATOM 5 H LIG 1 -2.498 2.507 4.373 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -2.052 0.583 3.835 0.00 0.00 +0.178 C ATOM 7 C LIG 1 -0.878 -0.247 3.299 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -0.821 -1.449 3.576 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 3.976 -1.069 1.669 0.00 0.00 +0.121 A ATOM 10 C LIG 1 3.205 -1.619 2.685 0.00 0.00 +0.047 A ATOM 11 C LIG 1 1.917 -1.121 2.940 0.00 0.00 +0.027 A ATOM 12 C LIG 1 1.354 -0.079 2.182 0.00 0.00 +0.037 A ATOM 13 C LIG 1 2.159 0.457 1.163 0.00 0.00 +0.027 A ATOM 14 C LIG 1 3.453 -0.025 0.917 0.00 0.00 +0.047 A BRANCH 9 15 ATOM 15 O LIG 1 5.254 -1.434 1.355 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 5.629 -2.768 1.688 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 6.971 -3.089 1.032 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 6.869 -3.362 -0.470 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 6.242 -2.332 -1.224 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 7.046 -1.159 -1.371 0.00 0.00 +0.198 C BRANCH 20 22 ATOM 21 C LIG 1 7.012 1.127 -2.453 0.00 0.00 +0.125 A ATOM 22 C LIG 1 6.386 -0.121 -2.259 0.00 0.00 +0.020 A ATOM 23 C LIG 1 5.164 -0.379 -2.904 0.00 0.00 +0.009 A ATOM 24 C LIG 1 4.572 0.583 -3.725 0.00 0.00 +0.001 A ATOM 25 C LIG 1 5.193 1.813 -3.909 0.00 0.00 +0.004 A ATOM 26 C LIG 1 6.408 2.087 -3.274 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 8.884 2.533 -2.004 0.00 0.00 +0.277 C ATOM 28 O LIG 1 8.204 1.304 -1.792 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 2 29 ATOM 29 C LIG 1 -1.151 1.268 0.445 0.00 0.00 +0.253 C BRANCH 29 30 ATOM 30 O LIG 1 -2.428 0.696 0.728 0.00 0.00 -0.490 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.213 0.399 -0.354 0.00 0.00 +0.122 A ATOM 32 C LIG 1 -4.590 0.613 -0.187 0.00 0.00 +0.069 A ATOM 33 C LIG 1 -5.522 0.322 -1.196 0.00 0.00 +0.036 A ATOM 34 N LIG 1 -6.893 0.543 -1.043 0.00 0.00 -0.330 N ATOM 35 C LIG 1 -7.802 -0.019 -2.045 0.00 0.00 +0.105 C ATOM 36 C LIG 1 -7.253 0.172 -3.446 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -5.918 -0.541 -3.555 0.00 0.00 +0.038 C ATOM 38 C LIG 1 -5.006 -0.189 -2.408 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -3.627 -0.427 -2.564 0.00 0.00 +0.009 A ATOM 40 C LIG 1 -2.734 -0.143 -1.538 0.00 0.00 +0.046 A BRANCH 34 41 ATOM 41 C LIG 1 -7.482 1.108 0.172 0.00 0.00 +0.107 C BRANCH 41 42 ATOM 42 C LIG 1 -7.623 0.108 1.319 0.00 0.00 +0.047 C BRANCH 42 43 ATOM 43 C LIG 1 -8.707 -0.933 1.085 0.00 0.00 +0.157 C BRANCH 43 44 ATOM 44 O LIG 1 -8.993 -1.623 2.299 0.00 0.00 -0.395 OA ATOM 45 H LIG 1 -9.311 -0.964 2.941 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 16