REMARK Name = BDB043169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.289 0.255 -1.811 0.00 0.00 +0.197 C ATOM 2 C LIG 1 1.685 -1.209 -2.073 0.00 0.00 +0.237 C ATOM 3 O LIG 1 2.747 -1.470 -2.646 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 0.893 -2.261 -1.724 0.00 0.00 -0.308 N ATOM 5 H LIG 1 1.305 -3.139 -2.034 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 -0.435 -2.349 -1.074 0.00 0.00 +0.113 C ATOM 7 C LIG 1 -1.480 -1.550 -1.872 0.00 0.00 +0.243 C ATOM 8 C LIG 1 -2.901 -1.639 -1.333 0.00 0.00 +0.338 C ATOM 9 O LIG 1 -3.705 -2.515 -1.633 0.00 0.00 -0.248 OA ATOM 10 O LIG 1 -3.183 -0.529 -0.596 0.00 0.00 -0.458 OA ATOM 11 C LIG 1 -4.313 0.225 -1.080 0.00 0.00 +0.190 C ATOM 12 C LIG 1 -3.919 0.997 -2.358 0.00 0.00 +0.046 C ATOM 13 C LIG 1 -2.668 1.880 -2.247 0.00 0.00 +0.015 C ATOM 14 C LIG 1 -1.937 2.003 -3.584 0.00 0.00 +0.121 C ATOM 15 C LIG 1 -0.686 2.837 -3.439 0.00 0.00 +0.307 C ATOM 16 O LIG 1 -0.689 4.037 -3.713 0.00 0.00 -0.251 OA ATOM 17 O LIG 1 0.409 2.261 -2.888 0.00 0.00 -0.462 OA ATOM 18 C LIG 1 0.843 0.900 -3.132 0.00 0.00 +0.263 C ENDROOT BRANCH 1 21 ATOM 19 O LIG 1 1.750 0.966 0.901 0.00 0.00 -0.271 OA ATOM 20 C LIG 1 2.640 1.127 0.069 0.00 0.00 +0.238 C ATOM 21 N LIG 1 2.487 0.913 -1.282 0.00 0.00 -0.298 N ATOM 22 H LIG 1 3.321 0.845 -1.859 0.00 0.00 +0.150 HD BRANCH 20 23 ATOM 23 C LIG 1 4.024 1.548 0.438 0.00 0.00 +0.068 C ATOM 24 C LIG 1 4.397 1.574 1.727 0.00 0.00 +0.013 C BRANCH 24 25 ATOM 25 C LIG 1 5.736 1.958 2.209 0.00 0.00 -0.025 A ATOM 26 C LIG 1 5.870 2.431 3.523 0.00 0.00 +0.008 A ATOM 27 C LIG 1 7.123 2.778 4.032 0.00 0.00 +0.001 A ATOM 28 C LIG 1 8.259 2.648 3.236 0.00 0.00 +0.000 A ATOM 29 C LIG 1 8.144 2.165 1.936 0.00 0.00 +0.001 A ATOM 30 C LIG 1 6.891 1.815 1.427 0.00 0.00 +0.008 A ENDBRANCH 24 25 ENDBRANCH 20 23 ENDBRANCH 1 21 BRANCH 7 31 ATOM 31 O LIG 1 -1.471 -1.963 -3.249 0.00 0.00 -0.379 OA ATOM 32 H LIG 1 -1.918 -2.832 -3.293 0.00 0.00 +0.211 HD ENDBRANCH 7 31 BRANCH 6 33 ATOM 33 C LIG 1 -0.361 -1.986 0.420 0.00 0.00 +0.029 C BRANCH 33 34 ATOM 34 C LIG 1 0.081 -3.080 1.428 0.00 0.00 -0.009 C ATOM 35 C LIG 1 1.429 -3.748 1.135 0.00 0.00 +0.003 C ATOM 36 C LIG 1 1.362 -5.029 0.309 0.00 0.00 +0.000 C ATOM 37 C LIG 1 0.316 -5.999 0.833 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -1.055 -5.343 0.905 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -1.030 -4.091 1.768 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 6 33 BRANCH 11 40 ATOM 40 C LIG 1 -4.905 1.103 0.053 0.00 0.00 +0.129 C BRANCH 40 41 ATOM 41 N LIG 1 -4.109 2.266 0.491 0.00 0.00 -0.295 NA ATOM 42 C LIG 1 -4.968 3.228 1.237 0.00 0.00 +0.112 C ATOM 43 C LIG 1 -4.159 4.433 1.752 0.00 0.00 +0.175 C ATOM 44 O LIG 1 -3.076 4.011 2.601 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -2.207 3.113 1.881 0.00 0.00 +0.175 C ATOM 46 C LIG 1 -2.979 1.877 1.373 0.00 0.00 +0.112 C ENDBRANCH 40 41 ENDBRANCH 11 40 TORSDOF 8