REMARK Name = BDB011924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.713 1.231 -0.978 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.079 0.142 -1.359 0.00 0.00 -0.284 N ATOM 3 C LIG 1 -0.441 -0.975 -0.434 0.00 0.00 +0.193 C ATOM 4 C LIG 1 -0.634 -2.310 -1.143 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -1.102 -2.350 -2.468 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -1.346 -3.580 -3.090 0.00 0.00 +0.024 A ATOM 7 C LIG 1 -1.105 -4.767 -2.400 0.00 0.00 +0.041 A ATOM 8 C LIG 1 -0.635 -4.740 -1.090 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -1.397 -6.276 -3.172 0.00 0.00 -0.084 Cl ATOM 10 C LIG 1 -1.354 -1.050 -3.175 0.00 0.00 +0.054 C ATOM 11 C LIG 1 -0.405 -3.515 -0.461 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.257 -0.057 -2.804 0.00 0.00 +0.113 C ATOM 13 O LIG 1 1.172 1.993 -1.834 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 14 ATOM 14 C LIG 1 -1.716 -0.634 0.408 0.00 0.00 +0.242 C ATOM 15 N LIG 1 -2.384 0.487 -0.051 0.00 0.00 -0.279 N ATOM 16 H LIG 1 -2.018 0.887 -0.911 0.00 0.00 +0.155 HD ATOM 17 O LIG 1 -2.068 -1.356 1.335 0.00 0.00 -0.273 OA BRANCH 15 18 ATOM 18 C LIG 1 -3.541 1.121 0.455 0.00 0.00 +0.105 A ATOM 19 C LIG 1 -4.201 0.836 1.653 0.00 0.00 +0.147 A ATOM 20 F LIG 1 -3.767 -0.096 2.506 0.00 0.00 -0.203 F ATOM 21 C LIG 1 -5.340 1.554 2.035 0.00 0.00 +0.040 A ATOM 22 C LIG 1 -5.840 2.575 1.229 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -5.193 2.880 0.037 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -4.060 2.157 -0.333 0.00 0.00 +0.147 A ATOM 25 F LIG 1 -3.455 2.462 -1.493 0.00 0.00 -0.203 F ENDBRANCH 15 18 ENDBRANCH 3 14 BRANCH 1 26 ATOM 26 C LIG 1 1.114 1.387 0.509 0.00 0.00 +0.162 C BRANCH 26 28 ATOM 27 C LIG 1 2.785 0.053 1.775 0.00 0.00 +0.230 C ATOM 28 N LIG 1 2.412 0.725 0.634 0.00 0.00 -0.302 N ATOM 29 H LIG 1 3.112 0.952 -0.063 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 2.027 -0.060 2.737 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 4.237 -0.496 1.774 0.00 0.00 +0.137 C ATOM 32 C LIG 1 4.578 -1.270 0.499 0.00 0.00 +0.034 C BRANCH 31 34 ATOM 33 C LIG 1 3.906 -2.605 3.023 0.00 0.00 +0.101 C ATOM 34 N LIG 1 4.501 -1.271 3.013 0.00 0.00 -0.309 NA ATOM 35 H LIG 1 4.078 -0.745 3.786 0.00 0.00 +0.122 HD ENDBRANCH 31 34 ENDBRANCH 27 31 ENDBRANCH 26 28 BRANCH 26 36 ATOM 36 C LIG 1 1.167 2.845 1.028 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -0.201 3.524 0.908 0.00 0.00 +0.009 C ATOM 38 C LIG 1 2.252 3.724 0.400 0.00 0.00 +0.009 C ENDBRANCH 26 36 ENDBRANCH 1 26 TORSDOF 7