REMARK Name = BDB000368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.482 -2.362 0.127 0.00 0.00 +0.025 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.518 -1.377 1.323 0.00 0.00 +0.080 C BRANCH 2 3 ATOM 3 N LIG 1 0.018 -2.044 2.534 0.00 0.00 -0.325 NA ATOM 4 H LIG 1 0.609 -2.841 2.763 0.00 0.00 +0.119 HD ATOM 5 H LIG 1 0.090 -1.408 3.328 0.00 0.00 +0.119 HD ENDBRANCH 2 3 BRANCH 2 6 ATOM 6 C LIG 1 -0.283 -0.064 1.039 0.00 0.00 +0.132 C BRANCH 6 7 ATOM 7 O LIG 1 0.460 0.766 0.140 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 0.597 0.267 -0.686 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -1.704 -0.293 0.498 0.00 0.00 +0.045 C BRANCH 9 10 ATOM 10 C LIG 1 -2.618 0.948 0.572 0.00 0.00 +0.074 C ATOM 11 C LIG 1 -2.222 2.055 -0.405 0.00 0.00 +0.017 C BRANCH 10 12 ATOM 12 C LIG 1 -4.066 0.541 0.292 0.00 0.00 +0.216 C ATOM 13 N LIG 1 -4.989 1.482 0.692 0.00 0.00 -0.315 N ATOM 14 H LIG 1 -4.705 2.167 1.393 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -4.378 -0.505 -0.268 0.00 0.00 -0.276 OA BRANCH 13 16 ATOM 16 C LIG 1 -6.408 1.212 0.643 0.00 0.00 +0.105 C BRANCH 16 17 ATOM 17 C LIG 1 -7.238 2.458 0.948 0.00 0.00 +0.033 C BRANCH 17 18 ATOM 18 C LIG 1 -7.032 3.001 2.365 0.00 0.00 +0.079 C BRANCH 18 19 ATOM 19 N LIG 1 -5.687 3.552 2.558 0.00 0.00 -0.330 NA ATOM 20 H LIG 1 -5.614 3.899 3.516 0.00 0.00 +0.118 HD ATOM 21 H LIG 1 -5.587 4.379 1.966 0.00 0.00 +0.118 HD ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 22 ATOM 22 C LIG 1 1.459 -3.573 0.188 0.00 0.00 -0.003 C BRANCH 22 23 ATOM 23 C LIG 1 1.176 -4.589 -0.974 0.00 0.00 -0.014 C ATOM 24 C LIG 1 2.132 -5.791 -0.953 0.00 0.00 +0.007 C ATOM 25 C LIG 1 -0.261 -5.136 -0.934 0.00 0.00 +0.007 C ENDBRANCH 22 23 BRANCH 22 26 ATOM 26 C LIG 1 2.947 -3.124 0.294 0.00 0.00 +0.039 C BRANCH 26 31 ATOM 27 C LIG 1 4.178 0.172 -1.175 0.00 0.00 +0.162 A ATOM 28 C LIG 1 4.306 -0.114 -2.539 0.00 0.00 +0.162 A ATOM 29 C LIG 1 4.005 -1.406 -2.973 0.00 0.00 +0.049 A ATOM 30 C LIG 1 3.579 -2.385 -2.062 0.00 0.00 +0.007 A ATOM 31 C LIG 1 3.432 -2.093 -0.702 0.00 0.00 -0.043 A ATOM 32 C LIG 1 3.772 -0.807 -0.266 0.00 0.00 +0.053 A BRANCH 28 33 ATOM 33 O LIG 1 4.720 0.914 -3.344 0.00 0.00 -0.491 OA ATOM 34 C LIG 1 4.957 0.613 -4.713 0.00 0.00 +0.277 C ENDBRANCH 28 33 BRANCH 27 35 ATOM 35 O LIG 1 4.491 1.401 -0.652 0.00 0.00 -0.488 OA BRANCH 35 36 ATOM 36 C LIG 1 3.481 2.371 -0.964 0.00 0.00 +0.231 C BRANCH 36 37 ATOM 37 C LIG 1 3.071 3.048 0.337 0.00 0.00 +0.069 C BRANCH 37 38 ATOM 38 C LIG 1 1.957 4.061 0.117 0.00 0.00 +0.163 C BRANCH 38 40 ATOM 39 C LIG 1 0.771 3.982 2.174 0.00 0.00 +0.193 C ATOM 40 O LIG 1 1.623 4.742 1.327 0.00 0.00 -0.383 OA ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 27 35 ENDBRANCH 26 31 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 21