REMARK Name = BDB040238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.565 0.100 1.133 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.954 -1.166 1.314 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.611 -1.399 0.963 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.902 -0.333 0.416 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.514 -0.270 -0.056 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.660 1.101 -0.526 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.528 1.822 -0.363 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.809 2.979 -0.618 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.508 0.904 0.233 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.824 1.152 0.577 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.873 1.583 -1.095 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.019 0.764 -1.143 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -4.250 1.177 -1.708 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -4.286 2.486 -2.221 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.171 3.320 -2.183 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.975 2.869 -1.624 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.580 0.219 -1.729 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -5.332 -1.327 -1.907 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -5.476 -1.129 -3.430 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -6.122 -2.115 -4.090 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -4.314 -0.923 -4.091 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -6.302 0.139 -3.130 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -6.442 0.640 -0.516 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -7.608 -0.230 -0.193 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -7.874 -0.776 1.038 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -7.115 -0.630 2.251 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -9.024 -1.490 0.900 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -9.452 -1.391 -0.336 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -8.572 -0.588 -1.017 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 0.966 -2.745 1.149 0.00 0.00 +0.418 C ATOM 31 F LIG 1 0.646 -3.332 -0.036 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.736 -3.641 1.823 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -0.204 -2.660 1.844 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 5.018 0.295 1.508 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 5.876 -0.370 0.529 0.00 0.00 -0.307 NA ATOM 36 H LIG 1 5.765 0.096 -0.371 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 7.287 -0.496 0.971 0.00 0.00 +0.019 C ATOM 38 C LIG 1 7.387 -1.714 1.945 0.00 0.00 +0.022 C ATOM 39 C LIG 1 7.537 -2.642 0.722 0.00 0.00 +0.004 C ATOM 40 C LIG 1 7.971 -1.411 -0.101 0.00 0.00 +0.022 C BRANCH 37 42 ATOM 41 C LIG 1 9.426 0.768 1.587 0.00 0.00 +0.005 C ATOM 42 C LIG 1 7.932 0.846 1.312 0.00 0.00 +0.019 C ENDBRANCH 37 42 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 9