REMARK Name = BDB029247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.613 0.114 2.476 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.342 1.147 1.949 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.286 0.614 1.100 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.188 1.522 0.421 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.933 2.867 0.719 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.921 3.251 1.589 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.767 3.863 0.084 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.087 1.145 -0.326 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.113 -0.796 1.090 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -3.107 2.453 2.216 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.078 -1.077 1.967 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.773 -1.813 0.296 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -4.760 -1.721 -1.105 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.390 -2.689 -1.907 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -6.046 -3.751 -1.278 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -6.052 -3.834 0.118 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -6.685 -4.861 0.703 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -5.420 -2.886 0.909 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -5.297 -2.510 -3.387 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -4.610 -1.625 -3.886 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.001 -3.367 -4.180 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.532 -4.128 -3.775 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -5.924 -3.270 -5.177 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.691 -4.732 -1.988 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -7.073 -5.352 -1.335 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.483 0.264 3.377 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.117 1.486 1.772 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.964 2.049 1.694 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.173 0.393 2.621 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.727 -0.426 2.796 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.148 1.579 -0.052 0.00 0.00 +0.123 A ATOM 32 N LIG 1 2.905 2.521 -0.990 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 1.692 3.123 -0.986 0.00 0.00 +0.134 A ATOM 34 C LIG 1 0.685 2.822 -0.087 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.824 3.656 -0.203 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 0.923 1.829 0.870 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.180 1.218 0.887 0.00 0.00 +0.068 A BRANCH 31 43 ATOM 38 C LIG 1 8.923 -0.639 -1.728 0.00 0.00 +0.104 C ATOM 39 N LIG 1 8.197 -1.283 -0.632 0.00 0.00 -0.305 NA ATOM 40 C LIG 1 6.743 -1.312 -0.902 0.00 0.00 +0.094 C ATOM 41 C LIG 1 6.152 -0.066 -0.249 0.00 0.00 +0.016 C ATOM 42 C LIG 1 4.814 -0.271 0.511 0.00 0.00 +0.116 C ATOM 43 N LIG 1 4.423 0.997 -0.018 0.00 0.00 -0.314 N ATOM 44 C LIG 1 5.314 0.884 -1.137 0.00 0.00 +0.116 C ATOM 45 C LIG 1 7.289 0.593 0.533 0.00 0.00 +0.026 C ATOM 46 C LIG 1 8.324 -0.520 0.623 0.00 0.00 +0.085 C ENDBRANCH 31 43 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7