REMARK Name = BDB013888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.343 -0.734 0.645 0.00 0.00 -0.265 N ATOM 2 C LIG 1 -0.913 -2.051 0.831 0.00 0.00 +0.040 A ATOM 3 C LIG 1 -0.513 -3.168 0.068 0.00 0.00 -0.026 A ATOM 4 C LIG 1 -1.106 -4.429 0.306 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -2.078 -4.603 1.283 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -2.477 -3.516 2.039 0.00 0.00 +0.002 A ATOM 7 C LIG 1 0.472 -3.099 -1.069 0.00 0.00 +0.039 C ATOM 8 C LIG 1 1.841 -2.616 -0.623 0.00 0.00 +0.036 C ATOM 9 C LIG 1 1.844 -1.108 -0.502 0.00 0.00 +0.160 C ATOM 10 C LIG 1 -1.901 -2.262 1.813 0.00 0.00 +0.024 A ATOM 11 C LIG 1 1.048 -0.601 0.712 0.00 0.00 +0.240 C ATOM 12 O LIG 1 1.610 0.009 1.630 0.00 0.00 -0.273 OA ENDROOT BRANCH 9 13 ATOM 13 N LIG 1 3.217 -0.612 -0.371 0.00 0.00 -0.303 N ATOM 14 H LIG 1 3.644 -0.789 0.532 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 3.563 0.595 -0.955 0.00 0.00 +0.231 C ATOM 16 O LIG 1 2.863 1.159 -1.796 0.00 0.00 -0.274 OA BRANCH 15 17 ATOM 17 C LIG 1 4.924 1.166 -0.474 0.00 0.00 +0.141 C BRANCH 17 18 ATOM 18 C LIG 1 4.752 1.980 0.784 0.00 0.00 +0.015 C ATOM 19 C LIG 1 4.349 3.437 0.783 0.00 0.00 +0.006 C ATOM 20 C LIG 1 5.741 3.044 1.200 0.00 0.00 +0.006 C ENDBRANCH 17 18 BRANCH 17 21 ATOM 21 N LIG 1 5.539 1.935 -1.571 0.00 0.00 -0.320 NA ATOM 22 H LIG 1 4.843 2.624 -1.870 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 5.625 1.317 -2.378 0.00 0.00 +0.119 HD ENDBRANCH 17 21 ENDBRANCH 15 17 ENDBRANCH 9 13 BRANCH 1 24 ATOM 24 C LIG 1 -1.059 0.450 1.164 0.00 0.00 +0.153 C BRANCH 24 26 ATOM 25 C LIG 1 -3.577 0.799 1.147 0.00 0.00 +0.125 A ATOM 26 C LIG 1 -2.360 0.760 0.427 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -2.360 1.031 -0.981 0.00 0.00 -0.010 A ATOM 28 C LIG 1 -3.599 1.220 -1.643 0.00 0.00 -0.016 A ATOM 29 C LIG 1 -3.643 1.454 -3.028 0.00 0.00 +0.023 A ATOM 30 C LIG 1 -2.469 1.531 -3.772 0.00 0.00 +0.018 A ATOM 31 C LIG 1 -1.240 1.388 -3.148 0.00 0.00 +0.016 A ATOM 32 BR LIG 1 -2.551 1.852 -5.632 0.00 0.00 -0.050 Br ATOM 33 C LIG 1 -4.790 1.185 -0.912 0.00 0.00 +0.012 A ATOM 34 C LIG 1 -1.191 1.148 -1.772 0.00 0.00 +0.010 A ATOM 35 C LIG 1 -4.779 0.996 0.469 0.00 0.00 +0.046 A BRANCH 25 37 ATOM 36 C LIG 1 -4.683 0.752 3.269 0.00 0.00 +0.277 C ATOM 37 O LIG 1 -3.487 0.644 2.506 0.00 0.00 -0.495 OA ENDBRANCH 25 37 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 7