REMARK Name = BDB029136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.894 -0.378 2.152 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.492 -1.440 1.529 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.486 -0.952 0.710 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.287 -1.899 -0.037 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.891 -3.228 0.171 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.854 -3.564 1.032 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.625 -4.262 -0.524 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.227 -1.578 -0.759 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.481 0.463 0.821 0.00 0.00 +0.018 A ATOM 10 N LIG 1 -3.128 -2.731 1.719 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.491 0.787 1.734 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.296 1.459 0.158 0.00 0.00 +0.031 A ATOM 13 C LIG 1 -5.373 1.536 -1.222 0.00 0.00 +0.178 A ATOM 14 O LIG 1 -4.701 0.767 -2.125 0.00 0.00 -0.452 OA ATOM 15 C LIG 1 -5.231 1.264 -3.367 0.00 0.00 +0.467 C ATOM 16 O LIG 1 -6.120 2.390 -3.200 0.00 0.00 -0.449 OA ATOM 17 C LIG 1 -6.170 2.469 -1.840 0.00 0.00 +0.209 A ATOM 18 C LIG 1 -6.925 3.385 -1.128 0.00 0.00 +0.175 A ATOM 19 C LIG 1 -6.870 3.349 0.271 0.00 0.00 +0.082 A ATOM 20 C LIG 1 -6.052 2.381 0.903 0.00 0.00 +0.029 A BRANCH 19 21 ATOM 21 C LIG 1 -7.627 4.277 1.161 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -7.531 4.220 2.382 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -8.437 5.203 0.574 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -8.953 5.843 1.159 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -8.516 5.263 -0.436 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 18 26 ATOM 26 O LIG 1 -7.689 4.283 -1.823 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -7.548 4.082 -2.770 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 9 12 BRANCH 1 28 ATOM 28 C LIG 1 -1.823 -0.476 3.125 0.00 0.00 +0.219 C BRANCH 28 31 ATOM 29 N LIG 1 -0.234 -1.787 1.828 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -1.027 -2.434 1.790 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.462 -0.576 2.463 0.00 0.00 +0.237 C ATOM 32 O LIG 1 0.339 0.353 2.547 0.00 0.00 -0.274 OA BRANCH 29 39 ATOM 33 C LIG 1 3.226 -1.870 0.357 0.00 0.00 +0.126 A ATOM 34 N LIG 1 3.216 -3.086 -0.225 0.00 0.00 -0.203 NA ATOM 35 C LIG 1 2.104 -3.844 -0.130 0.00 0.00 +0.235 A ATOM 36 F LIG 1 2.151 -5.048 -0.726 0.00 0.00 -0.182 F ATOM 37 C LIG 1 0.951 -3.461 0.532 0.00 0.00 +0.116 A ATOM 38 CL LIG 1 -0.404 -4.529 0.594 0.00 0.00 -0.077 Cl ATOM 39 C LIG 1 0.937 -2.207 1.141 0.00 0.00 +0.060 A ATOM 40 C LIG 1 2.092 -1.421 1.045 0.00 0.00 +0.068 A BRANCH 33 45 ATOM 41 N LIG 1 6.987 0.238 0.677 0.00 0.00 -0.297 NA ATOM 42 C LIG 1 6.872 -1.205 0.418 0.00 0.00 +0.106 C ATOM 43 C LIG 1 5.595 -1.726 -0.309 0.00 0.00 +0.086 C ATOM 44 C LIG 1 5.662 -1.517 -1.824 0.00 0.00 +0.029 C ATOM 45 N LIG 1 4.370 -1.100 0.234 0.00 0.00 -0.310 N ATOM 46 C LIG 1 4.491 0.229 0.850 0.00 0.00 +0.122 C ATOM 47 C LIG 1 5.759 0.978 0.386 0.00 0.00 +0.103 C BRANCH 41 48 ATOM 48 C LIG 1 8.220 0.867 0.194 0.00 0.00 +0.112 C BRANCH 48 49 ATOM 49 C LIG 1 8.457 0.937 -1.329 0.00 0.00 +0.174 C BRANCH 49 51 ATOM 50 C LIG 1 7.947 3.211 -1.828 0.00 0.00 +0.194 C ATOM 51 O LIG 1 7.598 1.847 -2.018 0.00 0.00 -0.382 OA ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 41 48 ENDBRANCH 33 45 ENDBRANCH 29 39 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 10