REMARK Name = BDB011518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.322 -0.061 0.632 0.00 0.00 +0.197 C ATOM 2 C LIG 1 0.021 0.633 0.799 0.00 0.00 +0.244 C ATOM 3 O LIG 1 0.085 1.865 0.696 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.136 -0.155 1.059 0.00 0.00 -0.262 N ATOM 5 C LIG 1 1.065 -1.521 1.504 0.00 0.00 +0.079 A ATOM 6 C LIG 1 0.164 -2.491 1.017 0.00 0.00 +0.156 A ATOM 7 C LIG 1 0.217 -3.802 1.546 0.00 0.00 +0.102 A ATOM 8 C LIG 1 1.145 -4.172 2.522 0.00 0.00 +0.019 A ATOM 9 C LIG 1 2.016 -3.220 3.020 0.00 0.00 +0.003 A ATOM 10 O LIG 1 -0.743 -2.355 0.003 0.00 0.00 -0.487 OA ATOM 11 C LIG 1 1.966 -1.916 2.522 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -1.102 -1.071 -0.484 0.00 0.00 +0.261 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -3.657 0.733 0.315 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -2.305 0.969 0.281 0.00 0.00 -0.300 N ATOM 15 H LIG 1 -1.939 1.911 0.169 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -4.109 -0.392 0.526 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -4.554 1.956 -0.020 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -4.192 3.204 0.785 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -6.481 1.505 1.458 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -5.990 1.590 0.086 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -6.084 0.658 -0.330 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 7 22 ATOM 22 C LIG 1 -0.691 -4.865 1.077 0.00 0.00 +0.340 C ATOM 23 O LIG 1 -0.351 -5.955 0.660 0.00 0.00 -0.245 OA BRANCH 22 24 ATOM 24 O LIG 1 -1.977 -4.530 1.272 0.00 0.00 -0.477 OA ATOM 25 H LIG 1 -2.491 -5.291 0.934 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 7 22 BRANCH 4 26 ATOM 26 C LIG 1 2.459 0.486 0.895 0.00 0.00 +0.153 C BRANCH 26 27 ATOM 27 C LIG 1 2.881 0.590 -0.573 0.00 0.00 +0.020 A ATOM 28 C LIG 1 2.864 1.830 -1.293 0.00 0.00 -0.010 A ATOM 29 C LIG 1 3.240 1.828 -2.663 0.00 0.00 -0.016 A ATOM 30 C LIG 1 3.235 3.016 -3.414 0.00 0.00 +0.023 A ATOM 31 C LIG 1 2.867 4.223 -2.831 0.00 0.00 +0.018 A ATOM 32 C LIG 1 2.502 4.264 -1.496 0.00 0.00 +0.016 A ATOM 33 BR LIG 1 2.866 5.807 -3.860 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 3.628 0.637 -3.283 0.00 0.00 +0.012 A ATOM 35 C LIG 1 3.667 -0.560 -2.576 0.00 0.00 +0.046 A ATOM 36 C LIG 1 2.504 3.086 -0.742 0.00 0.00 +0.010 A ATOM 37 C LIG 1 3.297 -0.594 -1.233 0.00 0.00 +0.125 A BRANCH 37 38 ATOM 38 O LIG 1 3.365 -1.732 -0.471 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 3.330 -2.978 -1.160 0.00 0.00 +0.277 C ENDBRANCH 37 38 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 8