REMARK Name = BDB031034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.474 0.139 1.394 0.00 0.00 +0.221 A ATOM 2 N LIG 1 -1.736 -0.204 1.077 0.00 0.00 -0.211 NA ATOM 3 C LIG 1 -2.621 -0.448 2.080 0.00 0.00 +0.111 A ATOM 4 C LIG 1 -2.245 -0.338 3.403 0.00 0.00 +0.167 A ATOM 5 F LIG 1 -3.085 -0.542 4.426 0.00 0.00 -0.202 F ATOM 6 C LIG 1 -0.943 0.018 3.638 0.00 0.00 +0.155 A ATOM 7 N LIG 1 -0.045 0.256 2.660 0.00 0.00 -0.220 NA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -3.984 -0.822 1.637 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -4.501 -0.304 0.430 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -5.795 -0.663 0.010 0.00 0.00 +0.041 A ATOM 11 C LIG 1 -6.596 -1.527 0.751 0.00 0.00 +0.080 A ATOM 12 N LIG 1 -7.843 -1.786 0.214 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -8.007 -1.137 -0.915 0.00 0.00 +0.159 A ATOM 14 C LIG 1 -6.084 -2.053 1.950 0.00 0.00 +0.029 A ATOM 15 S LIG 1 -6.656 -0.182 -1.396 0.00 0.00 -0.052 S ATOM 16 C LIG 1 -4.794 -1.700 2.375 0.00 0.00 +0.012 A BRANCH 13 17 ATOM 17 N LIG 1 -9.160 -1.259 -1.617 0.00 0.00 -0.321 N ATOM 18 H LIG 1 -9.877 -1.763 -1.102 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 -9.658 -0.212 -2.498 0.00 0.00 +0.072 C ATOM 20 C LIG 1 -10.842 -0.740 -3.310 0.00 0.00 +0.022 C ATOM 21 C LIG 1 -12.061 -0.590 -2.401 0.00 0.00 +0.002 C ATOM 22 C LIG 1 -11.679 0.436 -1.336 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -10.289 0.937 -1.714 0.00 0.00 +0.022 C ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 3 8 BRANCH 1 24 ATOM 24 N LIG 1 0.365 0.364 0.319 0.00 0.00 -0.268 N ATOM 25 H LIG 1 -0.098 0.223 -0.565 0.00 0.00 +0.156 HD BRANCH 24 29 ATOM 26 C LIG 1 4.320 1.421 -0.338 0.00 0.00 +0.055 A ATOM 27 C LIG 1 3.401 1.180 -1.342 0.00 0.00 +0.126 A ATOM 28 N LIG 1 2.112 0.822 -1.110 0.00 0.00 -0.239 NA ATOM 29 C LIG 1 1.689 0.730 0.173 0.00 0.00 +0.125 A ATOM 30 C LIG 1 2.552 0.997 1.233 0.00 0.00 +0.044 A ATOM 31 C LIG 1 3.879 1.353 0.978 0.00 0.00 +0.018 A BRANCH 26 36 ATOM 32 N LIG 1 9.216 -0.232 0.832 0.00 0.00 -0.297 NA ATOM 33 C LIG 1 7.863 -0.588 1.323 0.00 0.00 +0.103 C ATOM 34 C LIG 1 6.714 -0.212 0.368 0.00 0.00 +0.123 C ATOM 35 N LIG 1 6.770 1.197 -0.053 0.00 0.00 -0.295 N ATOM 36 C LIG 1 5.693 1.819 -0.693 0.00 0.00 +0.248 C ATOM 37 O LIG 1 5.826 2.707 -1.532 0.00 0.00 -0.270 OA ATOM 38 C LIG 1 8.103 1.672 -0.436 0.00 0.00 +0.123 C ATOM 39 C LIG 1 9.198 1.225 0.551 0.00 0.00 +0.103 C BRANCH 32 41 ATOM 40 C LIG 1 9.687 -2.553 0.019 0.00 0.00 +0.024 C ATOM 41 C LIG 1 9.668 -1.052 -0.320 0.00 0.00 +0.051 C ATOM 42 C LIG 1 11.087 -0.667 -0.772 0.00 0.00 +0.024 C ENDBRANCH 32 41 ENDBRANCH 26 36 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 7