REMARK Name = BDB022327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.512 -0.558 -0.342 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -0.823 -0.273 -0.011 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -1.501 -0.916 1.050 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -2.927 -0.604 1.368 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -3.422 -1.136 2.493 0.00 0.00 +0.093 A ATOM 6 C LIG 1 -2.682 -2.068 3.369 0.00 0.00 +0.253 A ATOM 7 N LIG 1 -1.410 -2.435 2.971 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -0.681 -3.385 3.795 0.00 0.00 +0.152 C ATOM 9 O LIG 1 -3.244 -2.482 4.381 0.00 0.00 -0.268 OA ATOM 10 C LIG 1 -0.791 -1.850 1.827 0.00 0.00 +0.054 A ATOM 11 C LIG 1 0.529 -2.171 1.472 0.00 0.00 +0.028 A ATOM 12 C LIG 1 1.161 -1.544 0.393 0.00 0.00 +0.025 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 1.097 0.098 -1.442 0.00 0.00 -0.298 N ATOM 14 H LIG 1 0.514 0.843 -1.814 0.00 0.00 +0.154 HD BRANCH 13 19 ATOM 15 C LIG 1 4.637 1.679 -4.526 0.00 0.00 +0.067 C ATOM 16 C LIG 1 4.145 1.105 -3.229 0.00 0.00 +0.064 A ATOM 17 C LIG 1 2.798 0.896 -2.977 0.00 0.00 +0.102 A ATOM 18 CL LIG 1 1.579 1.302 -4.136 0.00 0.00 -0.078 Cl ATOM 19 C LIG 1 2.462 0.357 -1.732 0.00 0.00 +0.147 A ATOM 20 N LIG 1 3.409 0.050 -0.821 0.00 0.00 -0.194 NA ATOM 21 C LIG 1 4.698 0.291 -1.140 0.00 0.00 +0.253 A ATOM 22 N LIG 1 5.099 0.808 -2.319 0.00 0.00 -0.214 NA BRANCH 21 23 ATOM 23 N LIG 1 5.696 -0.026 -0.153 0.00 0.00 -0.205 N ATOM 24 N LIG 1 7.030 0.161 -0.366 0.00 0.00 -0.160 NA ATOM 25 C LIG 1 7.633 -0.246 0.768 0.00 0.00 +0.166 A ATOM 26 C LIG 1 6.678 -0.697 1.716 0.00 0.00 +0.054 A ATOM 27 C LIG 1 5.459 -0.545 1.105 0.00 0.00 +0.118 A BRANCH 25 28 ATOM 28 C LIG 1 9.128 -0.206 0.951 0.00 0.00 +0.436 C ATOM 29 F LIG 1 9.631 1.053 0.855 0.00 0.00 -0.164 F ATOM 30 F LIG 1 9.495 -0.671 2.179 0.00 0.00 -0.164 F ATOM 31 F LIG 1 9.786 -0.972 0.042 0.00 0.00 -0.164 F ENDBRANCH 25 28 ENDBRANCH 21 23 ENDBRANCH 13 19 ENDBRANCH 1 13 BRANCH 4 32 ATOM 32 N LIG 1 -3.618 0.205 0.476 0.00 0.00 -0.331 N ATOM 33 H LIG 1 -3.282 0.128 -0.487 0.00 0.00 +0.147 HD BRANCH 32 34 ATOM 34 C LIG 1 -5.019 0.689 0.437 0.00 0.00 +0.086 C ATOM 35 C LIG 1 -6.004 -0.487 0.399 0.00 0.00 +0.039 C ATOM 36 C LIG 1 -5.282 1.628 1.621 0.00 0.00 +0.039 C BRANCH 34 37 ATOM 37 C LIG 1 -5.222 1.478 -0.889 0.00 0.00 +0.151 A ATOM 38 N LIG 1 -4.313 1.276 -1.879 0.00 0.00 -0.238 NA ATOM 39 C LIG 1 -4.525 1.933 -3.035 0.00 0.00 +0.114 A ATOM 40 C LIG 1 -5.596 2.766 -3.250 0.00 0.00 +0.039 A ATOM 41 C LIG 1 -6.467 2.897 -2.196 0.00 0.00 +0.114 A ATOM 42 N LIG 1 -6.311 2.267 -1.017 0.00 0.00 -0.238 NA ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 4 32 TORSDOF 7