REMARK Name = BDB061134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.632 0.548 -0.022 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -1.316 -0.696 -0.064 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -2.711 -0.686 0.017 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -3.416 0.516 0.142 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -2.733 1.738 0.189 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -1.335 1.750 0.107 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.553 -1.875 -0.161 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -0.224 -2.488 1.147 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -1.244 -3.563 1.577 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -1.414 -4.610 0.549 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -2.374 -5.619 0.992 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -1.851 -3.990 -0.718 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -0.921 -2.855 -1.207 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 -3.466 2.946 0.319 0.00 0.00 -0.219 N ATOM 15 N LIG 1 -4.820 2.950 0.399 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 -5.234 4.205 0.513 0.00 0.00 -0.122 NA ATOM 17 C LIG 1 -4.133 5.021 0.507 0.00 0.00 +0.189 A ATOM 18 C LIG 1 -3.003 4.238 0.384 0.00 0.00 +0.151 A BRANCH 17 19 ATOM 19 C LIG 1 -4.186 6.463 0.613 0.00 0.00 +0.359 C ATOM 20 O LIG 1 -3.216 7.210 0.607 0.00 0.00 -0.243 OA BRANCH 19 21 ATOM 21 O LIG 1 -5.431 6.979 0.726 0.00 0.00 -0.476 OA ATOM 22 H LIG 1 -5.278 7.943 0.786 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 24 ATOM 23 C LIG 1 1.687 1.503 -0.162 0.00 0.00 +0.250 C ATOM 24 N LIG 1 0.773 0.476 -0.144 0.00 0.00 -0.280 N ATOM 25 H LIG 1 1.095 -0.484 -0.250 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 1.453 2.703 -0.086 0.00 0.00 -0.270 OA BRANCH 23 31 ATOM 27 C LIG 1 5.859 -1.198 0.969 0.00 0.00 +0.048 C ATOM 28 C LIG 1 5.092 -0.206 0.140 0.00 0.00 +0.006 A ATOM 29 C LIG 1 3.754 0.130 0.416 0.00 0.00 +0.059 A ATOM 30 CL LIG 1 2.965 -0.597 1.779 0.00 0.00 -0.082 Cl ATOM 31 C LIG 1 3.093 1.082 -0.380 0.00 0.00 +0.057 A ATOM 32 C LIG 1 3.770 1.718 -1.434 0.00 0.00 +0.040 A ATOM 33 C LIG 1 5.079 1.366 -1.751 0.00 0.00 +0.061 A ATOM 34 C LIG 1 5.732 0.434 -0.931 0.00 0.00 +0.148 A ATOM 35 F LIG 1 7.016 0.140 -1.200 0.00 0.00 -0.203 F BRANCH 33 36 ATOM 36 N LIG 1 5.786 2.086 -2.725 0.00 0.00 -0.356 N ATOM 37 H LIG 1 6.626 1.610 -3.047 0.00 0.00 +0.142 HD ATOM 38 H LIG 1 5.222 2.461 -3.481 0.00 0.00 +0.142 HD ENDBRANCH 33 36 ENDBRANCH 23 31 ENDBRANCH 1 24 TORSDOF 7