REMARK Name = BDB029175 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.138 0.901 -1.321 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.335 1.470 -0.093 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.414 0.847 0.496 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.814 1.275 1.819 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.017 2.308 2.321 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.949 2.834 1.602 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.337 2.832 3.632 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.756 0.776 2.428 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.889 -0.144 -0.402 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.573 2.461 0.417 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -4.080 -0.083 -1.523 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -6.001 -1.070 -0.270 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.817 -2.452 -0.399 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -4.605 -2.954 -0.688 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.883 -3.328 -0.214 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -6.678 -4.645 -0.338 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -8.153 -2.845 0.099 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -8.352 -1.465 0.228 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -7.281 -0.581 0.026 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -9.667 -0.878 0.572 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -10.044 0.188 0.103 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -10.434 -1.588 1.459 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -11.235 -1.076 1.810 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -9.975 -2.180 2.145 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -9.162 -3.761 0.252 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -10.019 -3.294 0.284 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -2.099 1.277 -2.262 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 -0.611 -0.417 -1.324 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -1.468 -0.959 -1.262 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.702 0.864 -1.828 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.251 1.611 -2.028 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 2.914 -1.270 -0.365 0.00 0.00 +0.123 A ATOM 33 N LIG 1 2.776 -2.570 -0.026 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 1.547 -3.125 -0.089 0.00 0.00 +0.134 A ATOM 35 C LIG 1 0.414 -2.444 -0.494 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 -1.108 -3.263 -0.515 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 0.546 -1.110 -0.882 0.00 0.00 +0.057 A ATOM 38 C LIG 1 1.813 -0.532 -0.812 0.00 0.00 +0.068 A BRANCH 32 43 ATOM 39 N LIG 1 6.736 0.528 -0.589 0.00 0.00 -0.297 NA ATOM 40 C LIG 1 5.873 0.988 0.511 0.00 0.00 +0.106 C ATOM 41 C LIG 1 4.358 0.674 0.270 0.00 0.00 +0.086 C ATOM 42 C LIG 1 3.619 0.873 1.599 0.00 0.00 +0.029 C ATOM 43 N LIG 1 4.171 -0.694 -0.279 0.00 0.00 -0.310 N ATOM 44 C LIG 1 5.319 -1.593 -0.158 0.00 0.00 +0.122 C ATOM 45 C LIG 1 6.593 -0.939 -0.765 0.00 0.00 +0.103 C BRANCH 39 46 ATOM 46 C LIG 1 8.133 0.939 -0.394 0.00 0.00 +0.112 C BRANCH 46 47 ATOM 47 C LIG 1 9.029 0.696 -1.622 0.00 0.00 +0.174 C BRANCH 47 49 ATOM 48 C LIG 1 10.629 2.450 -1.563 0.00 0.00 +0.194 C ATOM 49 O LIG 1 10.385 1.066 -1.356 0.00 0.00 -0.382 OA ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 39 46 ENDBRANCH 32 43 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 10