REMARK Name = BDB031011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.497 0.662 -1.134 0.00 0.00 +0.165 C ATOM 2 C LIG 1 -2.845 0.788 0.358 0.00 0.00 +0.047 C ATOM 3 C LIG 1 -2.939 2.272 0.743 0.00 0.00 +0.126 C ATOM 4 C LIG 1 -2.895 2.423 2.261 0.00 0.00 +0.032 C ATOM 5 C LIG 1 -4.071 1.668 2.890 0.00 0.00 +0.003 C ATOM 6 C LIG 1 -4.196 0.221 2.399 0.00 0.00 +0.001 C ATOM 7 O LIG 1 -2.105 3.184 0.059 0.00 0.00 -0.355 OA ATOM 8 C LIG 1 -0.763 2.956 -0.287 0.00 0.00 +0.210 C ATOM 9 C LIG 1 0.220 3.568 0.700 0.00 0.00 +0.060 C ATOM 10 C LIG 1 1.559 2.901 0.321 0.00 0.00 -0.004 C ATOM 11 C LIG 1 1.106 1.471 -0.097 0.00 0.00 +0.170 C ATOM 12 C LIG 1 2.205 3.611 -0.886 0.00 0.00 +0.013 C ATOM 13 C LIG 1 2.543 2.973 1.494 0.00 0.00 +0.013 C ATOM 14 N LIG 1 -0.317 1.599 -0.435 0.00 0.00 -0.262 N ATOM 15 C LIG 1 -4.108 0.081 0.871 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -0.949 0.627 -1.179 0.00 0.00 +0.239 C ATOM 17 O LIG 1 -0.322 -0.294 -1.712 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 -3.331 -0.621 -3.063 0.00 0.00 +0.230 C ATOM 19 N LIG 1 -2.975 -0.583 -1.728 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -2.548 -1.425 -1.362 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -3.475 0.388 -3.752 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -3.511 -2.048 -3.630 0.00 0.00 +0.137 C ATOM 23 C LIG 1 -2.264 -2.383 -4.447 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 -5.038 -3.359 -5.030 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -4.771 -2.082 -4.395 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -4.746 -1.333 -5.092 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 11 27 ATOM 27 C LIG 1 1.248 0.424 1.031 0.00 0.00 +0.235 C ATOM 28 N LIG 1 2.453 -0.247 1.022 0.00 0.00 -0.307 N ATOM 29 H LIG 1 3.063 -0.160 0.218 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 0.393 0.243 1.895 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 2.745 -1.316 1.967 0.00 0.00 +0.103 C ATOM 32 C LIG 1 3.830 -2.203 1.383 0.00 0.00 -0.024 A ATOM 33 C LIG 1 5.159 -2.152 1.848 0.00 0.00 -0.042 A ATOM 34 C LIG 1 6.128 -2.974 1.252 0.00 0.00 +0.004 A ATOM 35 C LIG 1 5.794 -3.820 0.195 0.00 0.00 +0.000 A ATOM 36 C LIG 1 4.485 -3.862 -0.275 0.00 0.00 +0.000 A ATOM 37 C LIG 1 5.557 -1.289 3.019 0.00 0.00 +0.035 C ATOM 38 C LIG 1 4.547 -0.189 3.333 0.00 0.00 +0.007 C ATOM 39 C LIG 1 3.509 -3.059 0.315 0.00 0.00 +0.006 A ATOM 40 C LIG 1 3.130 -0.752 3.345 0.00 0.00 +0.027 C ENDBRANCH 28 31 ENDBRANCH 11 27 TORSDOF 5