REMARK Name = BDB008015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.111 -0.978 1.129 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.527 0.855 0.324 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.300 0.188 0.246 0.00 0.00 +0.021 A ATOM 4 C LIG 1 0.435 0.797 -0.836 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -0.354 1.824 -1.354 0.00 0.00 +0.049 A ATOM 6 C LIG 1 0.051 2.643 -2.416 0.00 0.00 +0.046 A ATOM 7 C LIG 1 1.307 2.399 -2.976 0.00 0.00 +0.043 A ATOM 8 C LIG 1 2.115 1.373 -2.505 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 1.854 3.383 -4.279 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 1.688 0.564 -1.445 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -1.532 1.819 -0.655 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -2.321 2.424 -0.842 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 -2.649 0.616 1.205 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -2.652 -0.142 2.164 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -3.700 1.395 0.820 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 -4.890 2.144 2.790 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -4.905 1.229 1.581 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 N LIG 1 -0.497 -2.252 0.686 0.00 0.00 -0.282 N ATOM 19 C LIG 1 -0.885 -3.247 1.579 0.00 0.00 +0.214 C ATOM 20 O LIG 1 -1.342 -4.331 1.210 0.00 0.00 -0.276 OA ATOM 21 C LIG 1 -0.752 -2.974 3.057 0.00 0.00 +0.109 C BRANCH 18 22 ATOM 22 C LIG 1 -0.453 -2.612 -0.735 0.00 0.00 +0.144 C BRANCH 22 23 ATOM 23 C LIG 1 -1.645 -2.115 -1.530 0.00 0.00 -0.030 A ATOM 24 C LIG 1 -1.451 -1.470 -2.761 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -2.539 -1.006 -3.503 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.836 -1.198 -3.034 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.046 -1.860 -1.827 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -2.959 -2.322 -1.083 0.00 0.00 +0.005 A ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 1 29 ATOM 29 C LIG 1 1.648 -1.104 1.330 0.00 0.00 +0.238 C ATOM 30 N LIG 1 2.229 -0.019 1.968 0.00 0.00 -0.309 N ATOM 31 H LIG 1 1.721 0.856 1.974 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 2.295 -2.098 1.002 0.00 0.00 -0.273 OA BRANCH 30 33 ATOM 33 C LIG 1 3.651 0.041 2.223 0.00 0.00 +0.139 C BRANCH 33 34 ATOM 34 C LIG 1 4.392 0.692 1.085 0.00 0.00 -0.030 A ATOM 35 C LIG 1 4.380 2.086 0.926 0.00 0.00 +0.005 A ATOM 36 C LIG 1 5.054 2.682 -0.142 0.00 0.00 +0.000 A ATOM 37 C LIG 1 5.744 1.893 -1.060 0.00 0.00 +0.000 A ATOM 38 C LIG 1 5.757 0.507 -0.916 0.00 0.00 +0.000 A ATOM 39 C LIG 1 5.082 -0.091 0.148 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 1 29 TORSDOF 10