REMARK Name = BDB029121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.122 -1.919 -0.974 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.282 -1.931 0.384 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.409 -1.202 0.692 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.781 -1.079 2.088 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.902 -1.746 2.950 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.788 -2.430 2.482 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.177 -1.690 4.370 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.759 -0.440 2.471 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.966 -0.728 -0.530 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.436 -2.548 1.238 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -4.141 -1.193 -1.543 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -6.137 0.097 -0.775 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -7.074 -0.226 -1.762 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -6.914 -1.315 -2.532 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -8.204 0.566 -1.948 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -9.105 0.241 -2.888 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -8.432 1.686 -1.153 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -7.505 2.028 -0.168 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -6.353 1.243 0.004 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -7.699 3.206 0.710 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -8.050 4.297 0.288 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -7.437 3.003 2.039 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -7.662 3.764 2.667 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.306 2.080 2.435 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -9.583 2.403 -1.329 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -10.060 2.036 -2.097 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -2.023 -2.542 -1.697 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 -0.687 -0.552 -1.112 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -1.584 -0.154 -0.852 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.664 -1.878 -1.507 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.357 -2.514 -1.770 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 2.773 0.892 -0.937 0.00 0.00 +0.123 A ATOM 33 N LIG 1 2.500 2.112 -0.419 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 1.216 2.429 -0.135 0.00 0.00 +0.134 A ATOM 35 C LIG 1 0.150 1.578 -0.345 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 -1.447 2.084 0.072 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 0.410 0.319 -0.889 0.00 0.00 +0.057 A ATOM 38 C LIG 1 1.733 -0.009 -1.194 0.00 0.00 +0.068 A BRANCH 32 41 ATOM 39 C LIG 1 4.785 -1.484 -2.397 0.00 0.00 +0.029 C ATOM 40 C LIG 1 4.584 -0.803 -1.039 0.00 0.00 +0.086 C ATOM 41 N LIG 1 4.098 0.582 -1.248 0.00 0.00 -0.310 N ATOM 42 C LIG 1 5.069 1.658 -0.975 0.00 0.00 +0.122 C ATOM 43 C LIG 1 6.499 1.240 -1.378 0.00 0.00 +0.103 C ATOM 44 N LIG 1 6.990 0.001 -0.738 0.00 0.00 -0.296 NA ATOM 45 C LIG 1 5.894 -0.818 -0.192 0.00 0.00 +0.107 C BRANCH 44 46 ATOM 46 C LIG 1 8.139 0.279 0.132 0.00 0.00 +0.057 C ATOM 47 C LIG 1 8.559 -0.894 1.047 0.00 0.00 +0.019 C ATOM 48 C LIG 1 8.839 0.177 2.130 0.00 0.00 +0.003 C ATOM 49 C LIG 1 7.792 1.067 1.416 0.00 0.00 +0.019 C ENDBRANCH 44 46 ENDBRANCH 32 41 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 8