REMARK Name = BDB019961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.932 1.452 -0.529 0.00 0.00 -0.015 A ATOM 2 C LIG 1 0.292 1.541 0.147 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.960 0.387 0.577 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.392 -0.874 0.354 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -0.833 -0.988 -0.319 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -1.476 0.179 -0.765 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -3.303 2.568 0.925 0.00 0.00 +0.066 C ATOM 8 C LIG 1 -2.746 3.200 -0.321 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -1.627 2.662 -0.983 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -1.174 3.335 -2.127 0.00 0.00 +0.014 A ATOM 11 C LIG 1 -1.828 4.481 -2.570 0.00 0.00 +0.060 A ATOM 12 C LIG 1 -2.922 4.923 -1.854 0.00 0.00 +0.213 A ATOM 13 F LIG 1 -3.560 6.024 -2.276 0.00 0.00 -0.184 F ATOM 14 N LIG 1 -3.394 4.314 -0.749 0.00 0.00 -0.224 NA ENDBRANCH 1 9 BRANCH 3 15 ATOM 15 C LIG 1 2.253 0.549 1.295 0.00 0.00 +0.244 C ATOM 16 N LIG 1 3.167 -0.472 1.143 0.00 0.00 -0.307 N ATOM 17 H LIG 1 3.025 -1.149 0.408 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 2.467 1.563 1.948 0.00 0.00 -0.270 OA BRANCH 16 19 ATOM 19 C LIG 1 4.505 -0.361 1.681 0.00 0.00 +0.140 C BRANCH 19 20 ATOM 20 C LIG 1 5.460 0.159 0.635 0.00 0.00 -0.029 A ATOM 21 C LIG 1 6.197 -0.724 -0.167 0.00 0.00 +0.026 A ATOM 22 C LIG 1 7.060 -0.238 -1.156 0.00 0.00 +0.060 A ATOM 23 CL LIG 1 7.929 -1.395 -2.099 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 7.189 1.141 -1.354 0.00 0.00 +0.059 A ATOM 25 CL LIG 1 8.231 1.812 -2.557 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 6.452 2.026 -0.563 0.00 0.00 +0.022 A ATOM 27 C LIG 1 5.591 1.538 0.422 0.00 0.00 +0.007 A ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 3 15 BRANCH 5 28 ATOM 28 C LIG 1 -1.467 -2.341 -0.557 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 N LIG 1 -2.748 -2.446 0.117 0.00 0.00 -0.290 N ATOM 30 C LIG 1 -3.723 -3.339 -0.236 0.00 0.00 +0.185 C ATOM 31 N LIG 1 -3.973 -3.833 -1.389 0.00 0.00 -0.272 NA ATOM 32 H LIG 1 -3.348 -3.435 -2.089 0.00 0.00 +0.189 HD ATOM 33 N LIG 1 -4.472 -3.686 0.842 0.00 0.00 -0.246 N ATOM 34 C LIG 1 -5.598 -4.589 0.812 0.00 0.00 +0.141 C ATOM 35 C LIG 1 -3.992 -3.092 1.982 0.00 0.00 +0.239 C ATOM 36 O LIG 1 -4.414 -3.208 3.123 0.00 0.00 -0.273 OA ATOM 37 C LIG 1 -2.782 -2.261 1.574 0.00 0.00 +0.204 C ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 6