REMARK Name = BDB040706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.016 2.497 0.368 0.00 0.00 +0.111 C ATOM 2 C LIG 1 1.407 2.645 1.013 0.00 0.00 +0.129 C ATOM 3 N LIG 1 1.863 1.654 0.079 0.00 0.00 -0.326 N ATOM 4 C LIG 1 0.539 1.134 -0.125 0.00 0.00 +0.129 C ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 3.076 0.941 0.107 0.00 0.00 +0.035 A ATOM 6 C LIG 1 3.200 -0.297 -0.531 0.00 0.00 +0.062 A ATOM 7 C LIG 1 4.414 -0.988 -0.516 0.00 0.00 +0.132 A ATOM 8 F LIG 1 4.479 -2.177 -1.130 0.00 0.00 -0.205 F ATOM 9 C LIG 1 5.542 -0.475 0.122 0.00 0.00 +0.035 A ATOM 10 C LIG 1 5.411 0.765 0.748 0.00 0.00 +0.132 A ATOM 11 F LIG 1 6.463 1.307 1.379 0.00 0.00 -0.205 F ATOM 12 C LIG 1 4.204 1.466 0.745 0.00 0.00 +0.062 A BRANCH 9 13 ATOM 13 C LIG 1 6.848 -1.237 0.118 0.00 0.00 +0.111 C ATOM 14 C LIG 1 7.989 -0.442 -0.512 0.00 0.00 +0.227 C ATOM 15 O LIG 1 7.831 0.369 -1.423 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 9.255 -0.734 -0.061 0.00 0.00 -0.256 N ATOM 17 H LIG 1 10.008 -0.226 -0.505 0.00 0.00 +0.157 HD ATOM 18 C LIG 1 9.631 -1.688 0.850 0.00 0.00 +0.219 C ATOM 19 O LIG 1 10.816 -1.909 1.084 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 8.521 -2.491 1.481 0.00 0.00 +0.097 C ATOM 21 C LIG 1 7.227 -1.695 1.529 0.00 0.00 +0.027 C ENDBRANCH 9 13 ENDBRANCH 3 5 BRANCH 1 23 ATOM 22 C LIG 1 -2.405 2.172 0.971 0.00 0.00 +0.401 C ATOM 23 N LIG 1 -1.113 2.440 1.314 0.00 0.00 -0.275 N ATOM 24 H LIG 1 -0.991 2.626 2.301 0.00 0.00 +0.152 HD ATOM 25 O LIG 1 -3.312 2.168 1.791 0.00 0.00 -0.226 OA BRANCH 22 26 ATOM 26 O LIG 1 -2.554 1.910 -0.352 0.00 0.00 -0.444 OA BRANCH 26 30 ATOM 27 C LIG 1 -6.384 0.085 -2.099 0.00 0.00 +0.247 C ATOM 28 N LIG 1 -5.091 0.221 -1.638 0.00 0.00 -0.290 N ATOM 29 C LIG 1 -4.644 0.440 -0.262 0.00 0.00 +0.154 C ATOM 30 C LIG 1 -3.921 1.702 -0.772 0.00 0.00 +0.212 C ATOM 31 C LIG 1 -4.102 1.147 -2.194 0.00 0.00 +0.154 C ATOM 32 O LIG 1 -6.771 0.564 -3.160 0.00 0.00 -0.270 OA BRANCH 27 36 ATOM 33 C LIG 1 -9.213 -2.060 0.311 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -9.614 -0.959 -0.454 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -8.683 -0.272 -1.237 0.00 0.00 +0.014 A ATOM 36 C LIG 1 -7.342 -0.675 -1.253 0.00 0.00 +0.037 A ATOM 37 C LIG 1 -6.944 -1.792 -0.507 0.00 0.00 +0.014 A ATOM 38 C LIG 1 -7.877 -2.478 0.278 0.00 0.00 +0.019 A BRANCH 33 40 ATOM 39 N LIG 1 -10.938 -3.318 1.786 0.00 0.00 -0.191 NA ATOM 40 C LIG 1 -10.167 -2.757 1.124 0.00 0.00 +0.099 C ENDBRANCH 33 40 ENDBRANCH 27 36 ENDBRANCH 26 30 ENDBRANCH 22 26 ENDBRANCH 1 23 TORSDOF 7