REMARK Name = BDB030999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.001 0.335 0.764 0.00 0.00 +0.216 A ATOM 2 N LIG 1 -0.725 0.328 0.378 0.00 0.00 -0.214 NA ATOM 3 C LIG 1 0.221 0.571 1.315 0.00 0.00 +0.090 A ATOM 4 C LIG 1 -0.074 0.804 2.639 0.00 0.00 +0.099 A ATOM 5 C LIG 1 -1.419 0.808 2.928 0.00 0.00 +0.129 A ATOM 6 N LIG 1 -2.386 0.586 2.017 0.00 0.00 -0.222 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.577 0.540 0.792 0.00 0.00 +0.026 A ATOM 8 C LIG 1 2.243 -0.505 0.077 0.00 0.00 +0.010 A ATOM 9 C LIG 1 3.536 -0.062 -0.249 0.00 0.00 +0.059 A ATOM 10 C LIG 1 4.460 -0.866 -0.961 0.00 0.00 +0.053 A ATOM 11 C LIG 1 4.022 -2.178 -1.289 0.00 0.00 +0.064 A ATOM 12 C LIG 1 2.735 -2.625 -0.976 0.00 0.00 +0.020 A ATOM 13 N LIG 1 3.625 1.215 0.266 0.00 0.00 -0.359 N ATOM 14 H LIG 1 4.432 1.817 0.227 0.00 0.00 +0.165 HD ATOM 15 C LIG 1 1.840 -1.797 -0.306 0.00 0.00 +0.012 A ATOM 16 C LIG 1 2.454 1.597 0.864 0.00 0.00 +0.093 A BRANCH 10 17 ATOM 17 P LIG 1 6.079 -0.368 -1.449 0.00 0.00 +0.120 P ATOM 18 C LIG 1 7.262 -1.050 -0.228 0.00 0.00 +0.074 C ATOM 19 C LIG 1 8.155 0.115 0.200 0.00 0.00 +0.008 C ATOM 20 C LIG 1 7.265 1.359 0.213 0.00 0.00 +0.008 C ATOM 21 C LIG 1 6.551 1.357 -1.137 0.00 0.00 +0.074 C ATOM 22 O LIG 1 6.486 -0.720 -2.855 0.00 0.00 -0.316 OA ENDBRANCH 10 17 BRANCH 11 23 ATOM 23 C LIG 1 4.904 -3.127 -1.916 0.00 0.00 +0.100 C ATOM 24 N LIG 1 5.601 -3.944 -2.357 0.00 0.00 -0.191 NA ENDBRANCH 11 23 ENDBRANCH 3 7 BRANCH 4 25 ATOM 25 C LIG 1 0.936 1.037 3.699 0.00 0.00 +0.421 C ATOM 26 F LIG 1 1.502 2.273 3.630 0.00 0.00 -0.166 F ATOM 27 F LIG 1 1.964 0.145 3.689 0.00 0.00 -0.166 F ATOM 28 F LIG 1 0.410 0.958 4.956 0.00 0.00 -0.166 F ENDBRANCH 4 25 BRANCH 1 29 ATOM 29 N LIG 1 -2.926 0.061 -0.230 0.00 0.00 -0.309 N ATOM 30 H LIG 1 -2.432 0.210 -1.104 0.00 0.00 +0.149 HD BRANCH 29 36 ATOM 31 C LIG 1 -8.126 0.631 -1.239 0.00 0.00 +0.027 C ATOM 32 C LIG 1 -7.004 -0.312 -0.763 0.00 0.00 +0.014 C ATOM 33 N LIG 1 -6.592 0.118 0.589 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 -6.787 1.111 0.716 0.00 0.00 +0.123 HD ATOM 35 C LIG 1 -5.159 -0.106 0.836 0.00 0.00 +0.103 C ATOM 36 C LIG 1 -4.231 0.713 -0.106 0.00 0.00 +0.087 C ATOM 37 C LIG 1 -4.859 0.839 -1.512 0.00 0.00 +0.025 C ATOM 38 C LIG 1 -5.835 -0.304 -1.783 0.00 0.00 +0.023 C ATOM 39 C LIG 1 -7.582 -1.734 -0.660 0.00 0.00 +0.027 C ENDBRANCH 29 36 ENDBRANCH 1 29 TORSDOF 6