REMARK Name = BDB013882 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.162 -0.182 0.118 0.00 0.00 +0.160 C ATOM 2 C LIG 1 -0.030 0.799 0.141 0.00 0.00 +0.240 C ATOM 3 O LIG 1 0.085 1.876 0.741 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.188 0.445 -0.557 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -1.338 -0.824 -1.204 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -0.966 -2.017 -0.550 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -1.099 -3.248 -1.212 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -1.610 -3.306 -2.506 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -1.994 -2.135 -3.150 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -0.476 -2.000 0.874 0.00 0.00 +0.039 C ATOM 11 C LIG 1 -1.860 -0.905 -2.502 0.00 0.00 +0.024 A ATOM 12 C LIG 1 0.923 -1.413 0.993 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 3.627 0.144 0.304 0.00 0.00 +0.231 C ATOM 14 N LIG 1 2.345 0.551 0.577 0.00 0.00 -0.303 N ATOM 15 H LIG 1 2.169 1.450 1.018 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 3.877 -0.907 -0.287 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 4.733 1.097 0.832 0.00 0.00 +0.140 C BRANCH 17 19 ATOM 18 C LIG 1 5.713 3.437 0.524 0.00 0.00 +0.006 C ATOM 19 C LIG 1 4.721 2.400 0.014 0.00 0.00 +0.025 C ENDBRANCH 17 19 BRANCH 17 20 ATOM 20 N LIG 1 6.059 0.450 0.726 0.00 0.00 -0.303 NA ATOM 21 H LIG 1 6.151 0.079 -0.227 0.00 0.00 +0.123 HD BRANCH 20 22 ATOM 22 C LIG 1 6.215 -0.667 1.671 0.00 0.00 +0.109 C BRANCH 22 23 ATOM 23 C LIG 1 6.989 -1.820 1.013 0.00 0.00 +0.171 C BRANCH 23 24 ATOM 24 O LIG 1 6.384 -2.215 -0.220 0.00 0.00 -0.394 OA ATOM 25 H LIG 1 5.432 -1.974 -0.191 0.00 0.00 +0.209 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 26 ATOM 26 C LIG 1 -2.223 1.481 -0.744 0.00 0.00 +0.153 C BRANCH 26 27 ATOM 27 C LIG 1 -3.640 1.040 -0.381 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -3.986 0.707 0.969 0.00 0.00 -0.010 A ATOM 29 C LIG 1 -5.291 0.224 1.242 0.00 0.00 -0.016 A ATOM 30 C LIG 1 -5.662 -0.139 2.548 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -4.761 -0.014 3.601 0.00 0.00 +0.018 A ATOM 32 C LIG 1 -3.487 0.481 3.371 0.00 0.00 +0.016 A ATOM 33 BR LIG 1 -5.280 -0.506 5.350 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 -6.224 0.116 0.208 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -5.901 0.495 -1.093 0.00 0.00 +0.046 A ATOM 36 C LIG 1 -3.111 0.839 2.074 0.00 0.00 +0.010 A ATOM 37 C LIG 1 -4.623 0.964 -1.396 0.00 0.00 +0.125 A BRANCH 37 38 ATOM 38 O LIG 1 -4.244 1.381 -2.647 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 -5.200 1.291 -3.697 0.00 0.00 +0.277 C ENDBRANCH 37 38 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 10