REMARK Name = BDB053697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.079 0.236 -0.630 0.00 0.00 +0.215 A ATOM 2 N LIG 1 -0.857 -0.830 -0.784 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -0.399 -1.663 -1.818 0.00 0.00 +0.060 A ATOM 4 C LIG 1 0.872 -1.085 -2.255 0.00 0.00 +0.032 A ATOM 5 C LIG 1 1.572 -1.639 -3.248 0.00 0.00 +0.096 A ATOM 6 N LIG 1 1.089 -2.774 -3.855 0.00 0.00 -0.328 N ATOM 7 H LIG 1 1.605 -3.203 -4.614 0.00 0.00 +0.168 HD ATOM 8 C LIG 1 -0.093 -3.391 -3.509 0.00 0.00 +0.251 A ATOM 9 O LIG 1 -0.494 -4.407 -4.066 0.00 0.00 -0.268 OA ATOM 10 C LIG 1 -0.875 -2.766 -2.407 0.00 0.00 +0.096 A ATOM 11 C LIG 1 1.141 0.083 -1.452 0.00 0.00 +0.107 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 2.309 0.967 -1.574 0.00 0.00 +0.252 C ATOM 13 N LIG 1 3.240 0.958 -0.546 0.00 0.00 -0.295 N ATOM 14 C LIG 1 3.066 0.259 0.735 0.00 0.00 +0.126 C ATOM 15 C LIG 1 4.416 -0.138 1.380 0.00 0.00 +0.068 C ATOM 16 C LIG 1 4.189 -0.714 2.776 0.00 0.00 +0.025 C ATOM 17 N LIG 1 5.347 1.002 1.476 0.00 0.00 -0.311 NA ATOM 18 H LIG 1 6.242 0.681 1.845 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 5.557 1.584 0.141 0.00 0.00 +0.100 C ATOM 20 C LIG 1 4.247 2.021 -0.533 0.00 0.00 +0.123 C ATOM 21 O LIG 1 2.440 1.638 -2.597 0.00 0.00 -0.270 OA ENDBRANCH 11 12 BRANCH 2 22 ATOM 22 C LIG 1 -1.981 -1.110 0.116 0.00 0.00 +0.091 C ATOM 23 C LIG 1 -1.792 -2.430 0.875 0.00 0.00 +0.025 C ATOM 24 C LIG 1 -2.895 -2.639 1.917 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -4.249 -2.059 1.502 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -4.393 -1.958 -0.012 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -3.330 -1.042 -0.621 0.00 0.00 +0.025 C ENDBRANCH 2 22 BRANCH 1 28 ATOM 28 O LIG 1 -0.010 1.280 0.270 0.00 0.00 -0.438 OA BRANCH 28 31 ATOM 29 C LIG 1 -0.864 1.719 2.873 0.00 0.00 +0.047 C ATOM 30 C LIG 1 -1.625 2.252 1.689 0.00 0.00 -0.008 A ATOM 31 C LIG 1 -1.171 2.018 0.370 0.00 0.00 +0.139 A ATOM 32 C LIG 1 -1.843 2.580 -0.729 0.00 0.00 +0.027 A ATOM 33 C LIG 1 -1.361 2.470 -2.145 0.00 0.00 +0.050 C ATOM 34 C LIG 1 -3.030 3.281 -0.481 0.00 0.00 +0.130 A ATOM 35 F LIG 1 -3.728 3.798 -1.503 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -3.517 3.473 0.808 0.00 0.00 +0.039 A ATOM 37 C LIG 1 -2.809 2.971 1.895 0.00 0.00 +0.010 A ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 4