REMARK Name = BDB045063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.757 1.685 -1.037 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -1.596 0.503 -0.353 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -2.345 -0.617 -0.404 0.00 0.00 -0.314 N ATOM 4 H LIG 1 -3.198 -0.637 -0.967 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -2.147 -1.681 0.482 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -3.171 -2.794 0.431 0.00 0.00 +0.159 C ATOM 7 N LIG 1 -3.266 -3.509 1.693 0.00 0.00 -0.287 N ATOM 8 C LIG 1 -4.403 -4.217 2.077 0.00 0.00 +0.230 C ATOM 9 O LIG 1 -4.391 -5.002 3.030 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 -2.021 -3.857 2.365 0.00 0.00 +0.187 C ATOM 11 C LIG 1 -0.951 -2.783 2.318 0.00 0.00 +0.179 C ATOM 12 O LIG 1 0.045 -2.852 3.037 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 -1.098 -1.675 1.341 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -0.037 -0.571 1.369 0.00 0.00 +0.123 C ATOM 15 C LIG 1 -0.477 0.591 0.502 0.00 0.00 +0.007 A ATOM 16 C LIG 1 0.037 1.861 0.338 0.00 0.00 +0.089 A ATOM 17 N LIG 1 -0.735 2.507 -0.598 0.00 0.00 -0.354 N ATOM 18 H LIG 1 -0.592 3.453 -0.927 0.00 0.00 +0.166 HD ENDROOT BRANCH 14 19 ATOM 19 C LIG 1 1.327 -1.029 0.924 0.00 0.00 +0.118 A ATOM 20 O LIG 1 2.362 -0.800 1.785 0.00 0.00 -0.452 OA ATOM 21 C LIG 1 3.499 -1.284 1.203 0.00 0.00 +0.169 A ATOM 22 C LIG 1 3.189 -1.813 -0.035 0.00 0.00 +0.057 A ATOM 23 C LIG 1 1.797 -1.647 -0.217 0.00 0.00 +0.047 A BRANCH 21 24 ATOM 24 S LIG 1 5.043 -1.200 2.008 0.00 0.00 -0.014 S BRANCH 24 25 ATOM 25 C LIG 1 5.759 -0.049 0.942 0.00 0.00 +0.175 A ATOM 26 N LIG 1 5.909 1.246 1.343 0.00 0.00 -0.333 N ATOM 27 H LIG 1 5.621 1.616 2.236 0.00 0.00 +0.168 HD ATOM 28 C LIG 1 6.501 1.935 0.315 0.00 0.00 +0.067 A ATOM 29 C LIG 1 6.685 0.973 -0.676 0.00 0.00 +0.090 A ATOM 30 C LIG 1 7.283 1.347 -1.888 0.00 0.00 +0.030 A ATOM 31 C LIG 1 7.673 2.681 -2.061 0.00 0.00 +0.002 A ATOM 32 C LIG 1 7.473 3.624 -1.048 0.00 0.00 +0.002 A ATOM 33 C LIG 1 6.880 3.270 0.170 0.00 0.00 +0.028 A ATOM 34 N LIG 1 6.221 -0.256 -0.267 0.00 0.00 -0.222 NA ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 14 19 BRANCH 1 35 ATOM 35 C LIG 1 -2.758 2.046 -2.005 0.00 0.00 +0.357 C ATOM 36 O LIG 1 -3.668 1.321 -2.386 0.00 0.00 -0.243 OA BRANCH 35 37 ATOM 37 O LIG 1 -2.542 3.325 -2.428 0.00 0.00 -0.460 OA BRANCH 37 39 ATOM 38 C LIG 1 -4.686 4.416 -2.712 0.00 0.00 +0.048 C ATOM 39 C LIG 1 -3.472 3.821 -3.401 0.00 0.00 +0.229 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 1 35 BRANCH 8 40 ATOM 40 C LIG 1 -5.708 -4.002 1.298 0.00 0.00 +0.174 C BRANCH 40 41 ATOM 41 N LIG 1 -6.266 -2.672 1.580 0.00 0.00 -0.322 NA ATOM 42 H LIG 1 -7.207 -2.621 1.190 0.00 0.00 +0.119 HD ATOM 43 H LIG 1 -6.382 -2.581 2.591 0.00 0.00 +0.119 HD ENDBRANCH 40 41 ENDBRANCH 8 40 TORSDOF 8