REMARK Name = BDB028947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.293 1.095 -0.470 0.00 0.00 +0.017 A ATOM 2 C LIG 1 3.189 0.184 -1.552 0.00 0.00 +0.091 A ATOM 3 C LIG 1 2.080 0.532 -2.291 0.00 0.00 +0.149 A ATOM 4 N LIG 1 1.593 -0.079 -3.397 0.00 0.00 -0.219 NA ATOM 5 C LIG 1 2.311 -1.100 -3.765 0.00 0.00 +0.204 A ATOM 6 N LIG 1 3.450 -1.572 -3.124 0.00 0.00 -0.302 N ATOM 7 C LIG 1 4.152 -2.727 -3.642 0.00 0.00 +0.153 C ATOM 8 N LIG 1 1.507 1.627 -1.703 0.00 0.00 -0.322 N ATOM 9 C LIG 1 3.963 -0.963 -1.973 0.00 0.00 +0.263 A ATOM 10 O LIG 1 4.960 -1.355 -1.375 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 2.236 1.981 -0.593 0.00 0.00 +0.097 A ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 4.852 1.065 2.960 0.00 0.00 +0.198 A ATOM 13 C LIG 1 3.900 1.008 1.934 0.00 0.00 +0.176 A ATOM 14 F LIG 1 2.607 0.790 2.226 0.00 0.00 -0.201 F ATOM 15 C LIG 1 4.274 1.177 0.594 0.00 0.00 +0.024 A ATOM 16 C LIG 1 5.613 1.431 0.279 0.00 0.00 +0.028 A ATOM 17 C LIG 1 6.571 1.536 1.296 0.00 0.00 +0.082 A ATOM 18 C LIG 1 6.190 1.335 2.632 0.00 0.00 +0.174 A BRANCH 17 19 ATOM 19 C LIG 1 7.962 1.869 0.894 0.00 0.00 +0.245 C ATOM 20 O LIG 1 8.405 1.596 -0.212 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 8.728 2.536 1.813 0.00 0.00 -0.325 N ATOM 22 H LIG 1 9.596 2.906 1.441 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 8.272 3.114 2.514 0.00 0.00 +0.145 HD ENDBRANCH 17 19 BRANCH 12 25 ATOM 24 C LIG 1 3.494 0.022 4.603 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.574 0.903 4.295 0.00 0.00 -0.489 OA ENDBRANCH 12 25 BRANCH 18 26 ATOM 26 O LIG 1 7.106 1.357 3.658 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 7.993 1.194 3.286 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 1 15 BRANCH 8 28 ATOM 28 C LIG 1 0.324 2.311 -2.190 0.00 0.00 +0.219 C BRANCH 28 29 ATOM 29 C LIG 1 -0.948 1.669 -1.674 0.00 0.00 +0.237 C ATOM 30 N LIG 1 -1.217 0.432 -2.237 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -0.497 0.045 -2.852 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 -1.647 2.253 -0.849 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 -2.317 -0.425 -1.969 0.00 0.00 +0.057 A ATOM 34 C LIG 1 -2.363 -1.681 -2.577 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -1.141 -2.233 -3.659 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -3.440 -2.504 -2.299 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -4.452 -2.174 -1.465 0.00 0.00 -0.239 NA ATOM 38 C LIG 1 -4.415 -0.969 -0.859 0.00 0.00 +0.123 A ATOM 39 C LIG 1 -3.371 -0.073 -1.119 0.00 0.00 +0.068 A BRANCH 38 40 ATOM 40 N LIG 1 -5.461 -0.594 0.006 0.00 0.00 -0.310 N ATOM 41 C LIG 1 -4.998 -0.215 1.362 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -6.197 0.275 2.204 0.00 0.00 +0.133 C ATOM 43 C LIG 1 -5.767 0.586 3.631 0.00 0.00 +0.039 C ATOM 44 O LIG 1 -7.229 -0.729 2.270 0.00 0.00 -0.371 OA ATOM 45 C LIG 1 -7.705 -1.048 0.947 0.00 0.00 +0.133 C ATOM 46 C LIG 1 -8.811 -2.084 1.097 0.00 0.00 +0.039 C ATOM 47 C LIG 1 -6.560 -1.586 0.062 0.00 0.00 +0.137 C ENDBRANCH 38 40 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 8