REMARK Name = BDB018021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.632 1.065 0.162 0.00 0.00 -0.271 N ATOM 2 C LIG 1 1.943 -0.149 0.303 0.00 0.00 +0.225 C ATOM 3 O LIG 1 2.391 -1.146 0.872 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.608 -0.263 -0.441 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -0.356 -1.250 0.267 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.757 -0.674 -0.045 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.858 -1.170 0.861 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -3.832 -1.814 0.095 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -4.960 -2.380 0.649 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.101 -2.286 2.034 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.134 -1.640 2.824 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.489 -2.971 2.790 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -3.489 -1.785 -1.249 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -4.030 -2.176 -2.006 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.999 -1.073 2.236 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.495 0.778 0.043 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -2.279 -1.125 -1.452 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -1.754 -0.942 -2.541 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.206 1.031 -0.601 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.506 2.253 -0.052 0.00 0.00 +0.039 C ATOM 21 C LIG 1 1.961 2.193 -0.481 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -0.168 -2.735 -0.014 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -0.350 -3.656 1.032 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -0.680 -3.203 2.252 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -0.204 -5.029 0.827 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -0.444 -6.139 2.121 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 0.130 -5.513 -0.434 0.00 0.00 +0.023 A ATOM 28 C LIG 1 0.313 -4.618 -1.487 0.00 0.00 +0.002 A ATOM 29 C LIG 1 0.164 -3.242 -1.280 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 33 ATOM 30 C LIG 1 6.672 1.632 1.457 0.00 0.00 +0.059 A ATOM 31 C LIG 1 6.143 2.398 0.418 0.00 0.00 +0.017 A ATOM 32 C LIG 1 4.819 2.206 -0.000 0.00 0.00 +0.024 A ATOM 33 C LIG 1 3.991 1.244 0.605 0.00 0.00 +0.036 A ATOM 34 C LIG 1 4.543 0.485 1.647 0.00 0.00 +0.024 A ATOM 35 C LIG 1 5.867 0.673 2.071 0.00 0.00 +0.017 A BRANCH 30 37 ATOM 36 O LIG 1 8.833 2.686 1.375 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 8.077 1.869 1.867 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 8.468 1.074 2.878 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 9.399 1.334 3.038 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 30 37 ENDBRANCH 1 33 BRANCH 16 40 ATOM 40 C LIG 1 -2.574 1.747 -0.132 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -3.134 1.929 -1.538 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.321 2.721 -2.602 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -3.658 3.328 -3.071 0.00 0.00 +0.001 C ATOM 44 C LIG 1 -4.186 3.072 -1.647 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 16 40 TORSDOF 6