REMARK Name = BDB011326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.197 -0.924 0.665 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.330 -0.448 -0.331 0.00 0.00 -0.338 N ATOM 3 C LIG 1 0.068 -0.483 0.188 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.319 -0.155 -0.246 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.072 -0.650 0.945 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.225 -1.140 1.967 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.520 -1.531 3.085 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.106 -1.025 1.441 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.430 -1.294 1.769 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.428 -0.947 0.909 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -3.887 -2.341 1.325 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -3.079 -3.261 1.444 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.268 -2.518 1.458 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -5.763 -3.813 1.896 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.176 -1.565 1.032 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -5.767 -0.393 0.534 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.894 0.782 -0.024 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.362 -0.075 0.490 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 19 C LIG 1 4.540 0.005 0.546 0.00 0.00 +0.228 A ATOM 20 C LIG 1 3.647 -1.053 0.523 0.00 0.00 +0.078 A ATOM 21 C LIG 1 4.242 -2.288 0.372 0.00 0.00 +0.129 A ATOM 22 N LIG 1 5.571 -2.475 0.230 0.00 0.00 -0.222 NA ATOM 23 C LIG 1 6.333 -1.379 0.268 0.00 0.00 +0.216 A ATOM 24 N LIG 1 5.875 -0.134 0.399 0.00 0.00 -0.179 NA BRANCH 23 25 ATOM 25 N LIG 1 7.691 -1.548 0.112 0.00 0.00 -0.327 N ATOM 26 H LIG 1 7.880 -2.421 -0.360 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 8.111 -0.710 -0.263 0.00 0.00 +0.145 HD ENDBRANCH 23 25 BRANCH 19 29 ATOM 28 C LIG 1 5.014 2.281 0.879 0.00 0.00 +0.279 C ATOM 29 O LIG 1 4.019 1.276 0.707 0.00 0.00 -0.479 OA ENDBRANCH 19 29 ENDBRANCH 1 20 BRANCH 4 30 ATOM 30 C LIG 1 -1.548 1.320 -0.516 0.00 0.00 -0.021 A ATOM 31 C LIG 1 -2.114 1.727 -1.737 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -2.345 3.081 -2.001 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -2.015 4.049 -1.048 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -1.458 3.657 0.171 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -1.228 2.304 0.436 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 -2.248 5.437 -1.322 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -2.437 6.559 -1.550 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 38 ATOM 38 C LIG 1 1.736 -0.079 -1.690 0.00 0.00 +0.081 C ATOM 39 C LIG 1 0.933 -0.803 -2.772 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.750 1.431 -1.916 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 7