REMARK Name = BDB040896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.579 -1.115 -0.520 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -2.127 -0.042 0.210 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -1.368 1.007 0.707 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.280 1.947 1.222 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.532 1.515 1.087 0.00 0.00 -0.174 NA ATOM 6 C LIG 1 -2.002 3.273 1.825 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.117 1.046 0.646 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.646 -0.382 0.442 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.430 0.263 0.570 0.00 0.00 -0.247 N ATOM 10 C LIG 1 -0.168 -1.143 -0.630 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.424 -1.796 -1.499 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.505 2.054 -0.433 0.00 0.00 -0.037 A ATOM 13 C LIG 1 0.014 2.013 -1.751 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.434 2.948 -2.700 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.353 3.926 -2.343 0.00 0.00 +0.123 A ATOM 16 F LIG 1 1.757 4.818 -3.256 0.00 0.00 -0.205 F ATOM 17 C LIG 1 1.863 3.986 -1.054 0.00 0.00 +0.038 A ATOM 18 C LIG 1 1.443 3.054 -0.104 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.645 -0.520 0.669 0.00 0.00 +0.109 C ATOM 20 C LIG 1 -5.515 -0.585 -0.594 0.00 0.00 +0.027 C ATOM 21 C LIG 1 -6.032 -2.023 -0.663 0.00 0.00 +0.002 C ATOM 22 C LIG 1 -5.820 -2.597 0.731 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -4.529 -1.945 1.205 0.00 0.00 +0.027 C ENDBRANCH 9 19 BRANCH 8 24 ATOM 24 N LIG 1 2.068 -0.449 0.098 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.298 -0.985 -0.733 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.048 -0.069 0.982 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.800 0.368 2.100 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.454 -0.230 0.523 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.454 -0.411 1.488 0.00 0.00 +0.016 A ATOM 30 C LIG 1 6.793 -0.568 1.107 0.00 0.00 -0.050 A ATOM 31 C LIG 1 7.862 -0.735 2.146 0.00 0.00 +0.044 C ATOM 32 C LIG 1 7.126 -0.507 -0.251 0.00 0.00 +0.003 A ATOM 33 C LIG 1 6.136 -0.309 -1.216 0.00 0.00 +0.001 A ATOM 34 C LIG 1 4.801 -0.169 -0.832 0.00 0.00 +0.013 A ENDBRANCH 26 28 ENDBRANCH 8 24 BRANCH 1 36 ATOM 35 C LIG 1 -2.117 -3.423 -1.335 0.00 0.00 +0.025 C ATOM 36 C LIG 1 -2.300 -1.917 -1.505 0.00 0.00 +0.112 C ENDBRANCH 1 36 TORSDOF 5