REMARK Name = BDB019639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.084 0.869 0.274 0.00 0.00 -0.013 A ATOM 2 C LIG 1 0.132 0.536 0.889 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.271 -0.657 1.610 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -0.823 -1.515 1.763 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -2.053 -1.202 1.171 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -2.167 -0.017 0.423 0.00 0.00 +0.013 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -0.401 2.413 -1.618 0.00 0.00 +0.131 A ATOM 8 C LIG 1 -1.223 2.119 -0.503 0.00 0.00 +0.024 A ATOM 9 C LIG 1 -2.201 3.061 -0.117 0.00 0.00 +0.018 A ATOM 10 C LIG 1 -2.374 4.264 -0.812 0.00 0.00 -0.014 A ATOM 11 C LIG 1 -3.390 5.266 -0.360 0.00 0.00 +0.047 C ATOM 12 C LIG 1 -1.536 4.530 -1.892 0.00 0.00 +0.130 A ATOM 13 F LIG 1 -1.655 5.686 -2.561 0.00 0.00 -0.205 F ATOM 14 C LIG 1 -0.563 3.623 -2.301 0.00 0.00 +0.084 A BRANCH 7 16 ATOM 15 C LIG 1 1.288 1.671 -3.143 0.00 0.00 +0.277 C ATOM 16 O LIG 1 0.531 1.462 -1.957 0.00 0.00 -0.494 OA ENDBRANCH 7 16 ENDBRANCH 1 8 BRANCH 3 17 ATOM 17 C LIG 1 1.570 -1.038 2.224 0.00 0.00 +0.244 C ATOM 18 N LIG 1 2.696 -0.643 1.536 0.00 0.00 -0.307 N ATOM 19 H LIG 1 2.598 -0.303 0.587 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 1.599 -1.701 3.254 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 4.009 -1.050 1.973 0.00 0.00 +0.139 C BRANCH 21 22 ATOM 22 C LIG 1 5.056 -0.569 1.003 0.00 0.00 -0.030 A ATOM 23 C LIG 1 5.570 0.735 1.095 0.00 0.00 +0.010 A ATOM 24 C LIG 1 6.510 1.214 0.167 0.00 0.00 -0.032 A ATOM 25 C LIG 1 7.044 2.612 0.307 0.00 0.00 +0.045 C ATOM 26 C LIG 1 6.932 0.360 -0.864 0.00 0.00 +0.044 A ATOM 27 CL LIG 1 8.086 0.868 -2.046 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 6.422 -0.936 -0.967 0.00 0.00 +0.020 A ATOM 29 C LIG 1 5.484 -1.397 -0.042 0.00 0.00 +0.006 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 3 17 BRANCH 5 30 ATOM 30 C LIG 1 -3.230 -2.140 1.290 0.00 0.00 +0.138 C BRANCH 30 31 ATOM 31 N LIG 1 -3.419 -2.829 0.039 0.00 0.00 -0.329 N ATOM 32 H LIG 1 -2.574 -3.095 -0.453 0.00 0.00 +0.147 HD BRANCH 31 33 ATOM 33 C LIG 1 -4.490 -3.605 -0.281 0.00 0.00 +0.090 C ATOM 34 C LIG 1 -5.802 -3.528 0.450 0.00 0.00 +0.073 C ATOM 35 C LIG 1 -6.413 -4.834 0.009 0.00 0.00 +0.031 C ATOM 36 C LIG 1 -5.782 -5.052 -1.352 0.00 0.00 +0.143 C ATOM 37 N LIG 1 -4.440 -4.445 -1.271 0.00 0.00 -0.273 NA ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 8