REMARK Name = BDB029114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.185 1.814 0.069 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.592 1.497 1.337 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.689 0.669 1.238 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.293 0.183 2.460 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.670 0.684 3.611 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.560 1.514 3.548 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.199 0.268 4.892 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.239 -0.597 2.481 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.965 0.477 -0.141 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.981 1.938 2.462 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.009 1.196 -0.841 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.019 -0.273 -0.795 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -6.361 -0.013 -0.489 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -7.402 -0.725 -1.112 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -7.076 -1.716 -2.049 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.731 -1.973 -2.353 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -5.319 -3.191 -3.508 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -4.706 -1.258 -1.736 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -8.796 -0.353 -0.725 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -9.028 0.581 0.035 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -9.821 -1.082 -1.249 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -9.645 -1.832 -1.910 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -10.769 -0.829 -1.015 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -8.059 -2.442 -2.682 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.610 -3.071 -3.281 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.082 2.700 -0.255 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.671 1.603 1.023 0.00 0.00 -0.283 N ATOM 28 H LIG 1 0.034 1.812 1.796 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.250 1.978 -0.243 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.873 1.809 -1.289 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.965 -0.186 0.844 0.00 0.00 +0.124 A ATOM 32 N LIG 1 4.196 -0.416 2.156 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 3.295 0.026 3.062 0.00 0.00 +0.134 A ATOM 34 C LIG 1 2.132 0.695 2.731 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 1.074 1.215 3.989 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.865 0.926 1.381 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.795 0.465 0.443 0.00 0.00 +0.068 A BRANCH 31 44 ATOM 38 C LIG 1 7.624 -1.993 -2.828 0.00 0.00 +0.105 C ATOM 39 N LIG 1 7.411 -1.556 -1.456 0.00 0.00 -0.302 NA ATOM 40 C LIG 1 7.014 -0.140 -1.342 0.00 0.00 +0.109 C ATOM 41 C LIG 1 5.481 0.205 -1.156 0.00 0.00 +0.043 C ATOM 42 C LIG 1 5.431 1.713 -0.825 0.00 0.00 +0.033 C ATOM 43 C LIG 1 4.736 -0.053 -2.478 0.00 0.00 +0.033 C ATOM 44 N LIG 1 4.882 -0.660 -0.087 0.00 0.00 -0.307 N ATOM 45 C LIG 1 5.749 -1.741 0.428 0.00 0.00 +0.122 C ATOM 46 C LIG 1 6.478 -2.440 -0.737 0.00 0.00 +0.103 C ENDBRANCH 31 44 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7