REMARK Name = BDB029068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.517 3.807 -2.398 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -3.842 2.547 -2.168 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -4.321 1.729 -1.137 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -5.293 2.002 -0.438 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -3.562 0.504 -0.994 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -3.590 -0.567 -0.061 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -2.605 -1.465 -0.452 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -1.990 -0.962 -1.577 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -2.560 0.244 -1.902 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -2.138 1.034 -2.915 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.799 2.151 -2.997 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.407 -0.743 1.125 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.442 0.244 2.114 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -3.673 1.341 2.014 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -5.260 0.090 3.225 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -5.297 1.037 4.176 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -6.051 -1.049 3.383 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -6.016 -2.063 2.416 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -5.188 -1.897 1.288 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -6.798 -3.330 2.502 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -6.631 -4.241 1.699 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -7.705 -3.453 3.511 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -8.171 -4.340 3.635 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.778 -2.747 4.239 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -6.840 -1.138 4.506 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -6.705 -0.316 5.020 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 6 12 BRANCH 8 27 ATOM 27 C LIG 1 -0.910 -1.603 -2.317 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 0.498 -1.146 -1.956 0.00 0.00 +0.237 C ATOM 29 N LIG 1 0.612 0.117 -1.403 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -0.240 0.664 -1.300 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 1.452 -1.891 -2.210 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 1.779 0.780 -0.946 0.00 0.00 +0.057 A ATOM 33 C LIG 1 1.633 2.032 -0.342 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 0.095 2.795 -0.162 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 2.768 2.667 0.123 0.00 0.00 +0.134 A ATOM 36 N LIG 1 4.015 2.153 0.018 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 4.173 0.947 -0.575 0.00 0.00 +0.123 A ATOM 38 C LIG 1 3.066 0.250 -1.065 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 N LIG 1 5.453 0.459 -0.709 0.00 0.00 -0.314 N ATOM 40 C LIG 1 6.568 1.188 -0.108 0.00 0.00 +0.112 C ATOM 41 C LIG 1 7.775 0.281 -0.388 0.00 0.00 +0.039 C ATOM 42 C LIG 1 7.177 -1.109 -0.350 0.00 0.00 +0.039 C ATOM 43 C LIG 1 7.238 -1.450 1.131 0.00 0.00 +0.165 C ATOM 44 O LIG 1 8.395 -0.778 1.654 0.00 0.00 -0.379 OA ATOM 45 C LIG 1 8.795 0.247 0.728 0.00 0.00 +0.165 C ATOM 46 C LIG 1 5.764 -0.956 -0.901 0.00 0.00 +0.112 C ENDBRANCH 37 39 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 7