REMARK Name = BDB016423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.957 -0.794 0.316 0.00 0.00 -0.006 A ATOM 2 C LIG 1 1.795 -1.583 0.286 0.00 0.00 +0.027 A ATOM 3 C LIG 1 0.576 -0.982 -0.082 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.479 0.379 -0.423 0.00 0.00 +0.038 A ATOM 5 N LIG 1 -0.764 0.945 -0.767 0.00 0.00 -0.298 N ATOM 6 C LIG 1 -0.849 2.410 -0.922 0.00 0.00 +0.114 C ATOM 7 C LIG 1 0.405 2.998 -1.573 0.00 0.00 +0.008 C ATOM 8 C LIG 1 1.629 2.616 -0.740 0.00 0.00 +0.041 C ATOM 9 C LIG 1 0.549 2.587 -3.042 0.00 0.00 +0.009 C ATOM 10 C LIG 1 1.654 1.149 -0.394 0.00 0.00 -0.025 A ATOM 11 C LIG 1 2.875 0.565 -0.016 0.00 0.00 +0.014 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -1.904 0.258 -1.285 0.00 0.00 +0.057 A ATOM 13 C LIG 1 -3.176 0.360 -0.625 0.00 0.00 +0.070 A ATOM 14 N LIG 1 -3.187 1.124 0.554 0.00 0.00 -0.338 N ATOM 15 H LIG 1 -2.242 1.105 0.947 0.00 0.00 +0.146 HD ATOM 16 C LIG 1 -4.217 1.001 1.567 0.00 0.00 +0.076 C ATOM 17 C LIG 1 -5.547 1.474 1.032 0.00 0.00 +0.118 C ATOM 18 C LIG 1 -6.257 0.459 0.198 0.00 0.00 +0.219 C ATOM 19 N LIG 1 -5.628 -0.215 -0.793 0.00 0.00 -0.284 N ATOM 20 H LIG 1 -6.288 -0.792 -1.301 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 -7.466 0.259 0.360 0.00 0.00 -0.275 OA ATOM 22 C LIG 1 -4.216 -0.366 2.246 0.00 0.00 +0.028 C ATOM 23 C LIG 1 -4.291 -0.251 -1.234 0.00 0.00 +0.056 A ATOM 24 C LIG 1 -4.102 -1.020 -2.401 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -2.852 -1.164 -2.996 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -1.757 -0.520 -2.443 0.00 0.00 +0.025 A ENDBRANCH 5 12 BRANCH 2 27 ATOM 27 C LIG 1 1.830 -3.051 0.631 0.00 0.00 +0.372 C ATOM 28 F LIG 1 2.586 -3.767 -0.249 0.00 0.00 -0.204 F ATOM 29 F LIG 1 0.600 -3.642 0.611 0.00 0.00 -0.204 F ENDBRANCH 2 27 BRANCH 1 31 ATOM 30 C LIG 1 4.663 -1.238 1.989 0.00 0.00 +0.077 C ATOM 31 C LIG 1 4.266 -1.341 0.708 0.00 0.00 +0.013 C BRANCH 30 33 ATOM 32 C LIG 1 6.435 -1.196 3.746 0.00 0.00 +0.125 C ATOM 33 N LIG 1 5.818 -1.731 2.555 0.00 0.00 -0.352 N ATOM 34 H LIG 1 6.477 -2.059 1.831 0.00 0.00 +0.145 HD ENDBRANCH 30 33 BRANCH 31 35 ATOM 35 C LIG 1 5.112 -2.027 -0.314 0.00 0.00 +0.111 C ATOM 36 N LIG 1 6.353 -2.362 -0.159 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 6.686 -2.818 -1.017 0.00 0.00 +0.186 HD ENDBRANCH 31 35 ENDBRANCH 1 31 TORSDOF 5