REMARK Name = BDB011351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.169 0.498 0.911 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.149 -0.403 0.566 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.036 0.203 0.868 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.492 -0.113 0.794 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.040 1.103 1.481 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.034 2.038 1.824 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.120 3.124 2.370 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.204 1.419 1.437 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.578 1.633 1.464 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.433 1.276 1.755 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.331 0.194 1.788 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.885 -1.065 1.647 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.696 0.384 2.030 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.771 -0.962 2.064 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.200 1.661 2.254 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.331 2.746 2.243 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -3.965 2.553 1.998 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 4.282 0.324 -0.454 0.00 0.00 +0.228 A ATOM 19 C LIG 1 3.599 0.244 0.748 0.00 0.00 +0.078 A ATOM 20 C LIG 1 4.393 -0.085 1.825 0.00 0.00 +0.129 A ATOM 21 N LIG 1 5.716 -0.337 1.740 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 6.266 -0.228 0.529 0.00 0.00 +0.216 A ATOM 23 N LIG 1 5.602 0.074 -0.588 0.00 0.00 -0.179 NA BRANCH 22 24 ATOM 24 N LIG 1 7.613 -0.492 0.418 0.00 0.00 -0.327 N ATOM 25 H LIG 1 7.917 -1.072 1.188 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 7.838 -0.796 -0.517 0.00 0.00 +0.145 HD ENDBRANCH 22 24 BRANCH 18 28 ATOM 27 C LIG 1 4.354 0.854 -2.741 0.00 0.00 +0.279 C ATOM 28 O LIG 1 3.553 0.663 -1.580 0.00 0.00 -0.479 OA ENDBRANCH 18 28 ENDBRANCH 1 19 BRANCH 4 29 ATOM 29 C LIG 1 -2.008 -0.239 -0.633 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -1.821 0.786 -1.579 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -2.308 0.657 -2.883 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -2.997 -0.497 -3.263 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -3.195 -1.522 -2.334 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -2.704 -1.393 -1.031 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -3.497 -0.631 -4.600 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -3.900 -0.742 -5.683 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 1.365 -1.758 0.051 0.00 0.00 +0.081 C ATOM 38 C LIG 1 0.601 -2.829 0.830 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.113 -1.866 -1.451 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7