REMARK Name = BDB041830 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.380 1.644 0.378 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -3.447 2.615 -0.017 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -2.314 2.368 -0.781 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.546 3.558 -0.666 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -2.184 4.472 0.077 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -0.202 3.902 -1.198 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -2.156 1.037 -1.448 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -2.723 -0.044 -0.509 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.446 3.989 0.201 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -4.159 0.319 -0.048 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -5.033 -0.550 0.042 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.714 0.844 -1.877 0.00 0.00 -0.036 A ATOM 13 C LIG 1 0.286 0.391 -0.997 0.00 0.00 +0.027 A ATOM 14 C LIG 1 1.606 0.185 -1.425 0.00 0.00 +0.034 A ATOM 15 C LIG 1 1.934 0.456 -2.752 0.00 0.00 +0.023 A ATOM 16 C LIG 1 0.958 0.906 -3.642 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -0.355 1.093 -3.211 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 2.521 -0.298 -0.466 0.00 0.00 -0.282 N ATOM 19 H LIG 1 2.123 -0.505 0.442 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 3.866 -0.544 -0.640 0.00 0.00 +0.241 C ATOM 21 O LIG 1 4.527 -0.378 -1.658 0.00 0.00 -0.270 OA BRANCH 20 22 ATOM 22 C LIG 1 4.502 -1.053 0.603 0.00 0.00 +0.072 C ATOM 23 C LIG 1 5.812 -1.339 0.601 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 6.447 -1.833 1.847 0.00 0.00 +0.240 C ATOM 25 N LIG 1 7.807 -2.032 1.808 0.00 0.00 -0.298 N ATOM 26 C LIG 1 8.509 -2.558 2.966 0.00 0.00 +0.108 C ATOM 27 C LIG 1 9.882 -2.942 2.434 0.00 0.00 +0.020 C ATOM 28 C LIG 1 10.113 -1.921 1.329 0.00 0.00 +0.020 C ATOM 29 C LIG 1 8.729 -1.762 0.713 0.00 0.00 +0.108 C ATOM 30 O LIG 1 5.772 -2.045 2.853 0.00 0.00 -0.271 OA ENDBRANCH 23 24 ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 31 ATOM 31 C LIG 1 -4.522 4.914 0.312 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -4.289 6.171 0.890 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -5.322 7.106 0.970 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -6.582 6.803 0.455 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.809 5.568 -0.153 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -5.780 4.627 -0.236 0.00 0.00 +0.028 A ENDBRANCH 9 31 BRANCH 8 37 ATOM 37 N LIG 1 -2.739 -1.373 -1.121 0.00 0.00 -0.297 N ATOM 38 H LIG 1 -3.552 -1.644 -1.672 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -1.987 -2.422 -0.613 0.00 0.00 +0.282 C ATOM 40 O LIG 1 -1.123 -2.269 0.244 0.00 0.00 -0.267 OA BRANCH 39 41 ATOM 41 C LIG 1 -2.330 -3.776 -1.195 0.00 0.00 +0.216 A ATOM 42 N LIG 1 -1.635 -4.844 -0.760 0.00 0.00 -0.219 NA ATOM 43 C LIG 1 -1.976 -6.048 -1.286 0.00 0.00 +0.147 A ATOM 44 C LIG 1 -2.983 -6.168 -2.234 0.00 0.00 +0.052 A ATOM 45 C LIG 1 -3.630 -5.011 -2.606 0.00 0.00 +0.115 A ATOM 46 N LIG 1 -3.329 -3.801 -2.107 0.00 0.00 -0.232 NA BRANCH 43 47 ATOM 47 C LIG 1 -1.212 -7.293 -0.859 0.00 0.00 +0.434 C ATOM 48 F LIG 1 -0.685 -7.223 0.394 0.00 0.00 -0.164 F ATOM 49 F LIG 1 -0.174 -7.576 -1.696 0.00 0.00 -0.164 F ATOM 50 F LIG 1 -1.998 -8.412 -0.864 0.00 0.00 -0.164 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 8 37 BRANCH 1 52 ATOM 51 C LIG 1 -5.021 1.266 2.740 0.00 0.00 +0.025 C ATOM 52 C LIG 1 -5.432 1.826 1.381 0.00 0.00 +0.112 C ENDBRANCH 1 52 TORSDOF 9