REMARK Name = BDB030567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.282 0.984 -1.153 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -0.290 0.734 -0.204 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.577 0.404 1.067 0.00 0.00 -0.198 F ATOM 4 C LIG 1 1.050 0.889 -0.565 0.00 0.00 +0.159 A ATOM 5 N LIG 1 1.404 1.254 -1.808 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 0.400 1.477 -2.660 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -0.909 1.369 -2.394 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 2.046 0.594 0.394 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.772 1.011 1.282 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 3.425 0.903 0.021 0.00 0.00 +0.109 C BRANCH 10 11 ATOM 11 C LIG 1 4.057 -0.228 -0.817 0.00 0.00 +0.037 C ATOM 12 C LIG 1 5.434 0.205 -1.347 0.00 0.00 +0.133 C ATOM 13 C LIG 1 6.515 0.197 -0.241 0.00 0.00 +0.116 C ATOM 14 N LIG 1 6.580 -1.069 0.511 0.00 0.00 -0.292 NA ATOM 15 C LIG 1 5.277 -1.459 1.059 0.00 0.00 +0.085 C ATOM 16 C LIG 1 4.203 -1.539 -0.027 0.00 0.00 +0.023 C BRANCH 12 17 ATOM 17 O LIG 1 5.856 -0.652 -2.413 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 5.091 -0.821 -2.989 0.00 0.00 +0.210 HD ENDBRANCH 12 17 BRANCH 14 19 ATOM 19 C LIG 1 7.601 -1.048 1.579 0.00 0.00 +0.180 C BRANCH 19 20 ATOM 20 C LIG 1 9.021 -1.105 1.009 0.00 0.00 +0.225 C ATOM 21 O LIG 1 9.588 -2.138 0.665 0.00 0.00 -0.275 OA ATOM 22 N LIG 1 9.671 0.097 0.923 0.00 0.00 -0.328 N ATOM 23 H LIG 1 9.142 0.955 0.861 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 10.551 0.062 0.423 0.00 0.00 +0.145 HD ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 25 ATOM 25 N LIG 1 -2.659 0.843 -0.918 0.00 0.00 -0.309 N BRANCH 25 27 ATOM 26 C LIG 1 -3.519 3.152 -1.232 0.00 0.00 +0.024 C ATOM 27 C LIG 1 -3.522 1.713 -1.735 0.00 0.00 +0.103 C ENDBRANCH 25 27 BRANCH 25 28 ATOM 28 C LIG 1 -3.129 0.416 0.404 0.00 0.00 +0.141 C BRANCH 28 29 ATOM 29 C LIG 1 -4.571 -0.052 0.408 0.00 0.00 -0.030 A ATOM 30 C LIG 1 -5.554 0.655 1.113 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -6.879 0.211 1.118 0.00 0.00 +0.010 A ATOM 32 C LIG 1 -7.249 -0.949 0.422 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -6.264 -1.653 -0.285 0.00 0.00 +0.010 A ATOM 34 C LIG 1 -4.939 -1.210 -0.292 0.00 0.00 +0.005 A BRANCH 32 35 ATOM 35 C LIG 1 -8.681 -1.438 0.437 0.00 0.00 +0.296 C ATOM 36 F LIG 1 -9.579 -0.408 0.316 0.00 0.00 -0.198 F ATOM 37 F LIG 1 -8.959 -2.269 -0.614 0.00 0.00 -0.198 F BRANCH 35 38 ATOM 38 C LIG 1 -9.034 -2.195 1.733 0.00 0.00 +0.236 C BRANCH 38 39 ATOM 39 O LIG 1 -9.203 -1.335 2.869 0.00 0.00 -0.389 OA ATOM 40 H LIG 1 -9.848 -0.652 2.603 0.00 0.00 +0.210 HD ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 13