REMARK Name = BDB029016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.837 4.766 1.446 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -3.453 3.694 0.553 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -4.122 2.470 0.683 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -5.014 2.268 1.501 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -3.657 1.469 -0.255 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -3.997 0.110 -0.502 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -3.174 -0.318 -1.533 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -2.364 0.728 -1.905 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -2.650 1.817 -1.128 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -2.010 3.006 -1.231 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.450 3.891 -0.385 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.985 -0.755 0.121 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.639 -2.049 0.534 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.582 -2.902 1.139 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.890 -2.437 1.327 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -7.236 -1.143 0.910 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -8.849 -0.564 1.129 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -6.295 -0.308 0.310 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -5.101 -4.259 1.537 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -3.952 -4.625 1.315 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -5.981 -5.093 2.158 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.940 -4.809 2.330 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -5.674 -6.018 2.422 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.847 -3.233 1.914 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -8.671 -2.707 1.955 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 -1.389 0.700 -2.980 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 0.015 0.422 -2.479 0.00 0.00 +0.237 C ATOM 28 N LIG 1 0.546 1.435 -1.698 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.057 2.244 -1.527 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 0.601 -0.605 -2.816 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 1.823 1.479 -1.083 0.00 0.00 +0.057 A ATOM 32 C LIG 1 2.207 2.637 -0.399 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 1.189 4.023 -0.280 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 3.459 2.669 0.193 0.00 0.00 +0.134 A ATOM 35 N LIG 1 4.342 1.647 0.154 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 3.975 0.523 -0.496 0.00 0.00 +0.124 A ATOM 37 C LIG 1 2.725 0.413 -1.117 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 4.875 -0.582 -0.547 0.00 0.00 -0.305 N ATOM 39 C LIG 1 5.954 -0.739 0.438 0.00 0.00 +0.060 C ATOM 40 C LIG 1 6.012 -2.216 0.961 0.00 0.00 +0.028 C ATOM 41 C LIG 1 6.243 -1.652 2.373 0.00 0.00 +0.004 C ATOM 42 C LIG 1 5.548 -0.364 1.902 0.00 0.00 +0.028 C ATOM 43 C LIG 1 7.272 -0.162 -0.089 0.00 0.00 +0.185 C ATOM 44 O LIG 1 7.718 -0.794 -1.307 0.00 0.00 -0.376 OA ATOM 45 C LIG 1 6.677 -1.448 -2.044 0.00 0.00 +0.179 C ATOM 46 C LIG 1 5.329 -0.727 -1.958 0.00 0.00 +0.135 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7