REMARK Name = BDB017805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.038 -1.227 2.734 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.571 -0.637 1.543 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.059 -0.395 0.775 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.927 -0.496 1.379 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.742 -0.691 2.284 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.364 0.008 -0.005 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -3.739 -0.473 -0.197 0.00 0.00 -0.304 N ATOM 8 H LIG 1 -4.346 -0.303 0.598 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -3.969 -1.660 -0.865 0.00 0.00 +0.213 C ATOM 10 O LIG 1 -3.122 -2.247 -1.529 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.396 -2.147 -0.701 0.00 0.00 +0.092 C ATOM 12 C LIG 1 -5.655 -3.446 -1.443 0.00 0.00 +0.013 C ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 13 ATOM 13 C LIG 1 -2.277 1.536 -0.007 0.00 0.00 +0.088 C BRANCH 13 14 ATOM 14 C LIG 1 -2.477 2.118 -1.363 0.00 0.00 +0.062 A ATOM 15 N LIG 1 -1.402 2.314 -2.203 0.00 0.00 -0.233 NA ATOM 16 C LIG 1 -1.905 2.809 -3.313 0.00 0.00 +0.138 A ATOM 17 N LIG 1 -3.286 2.958 -3.221 0.00 0.00 -0.305 N ATOM 18 C LIG 1 -4.080 3.457 -4.248 0.00 0.00 +0.112 A ATOM 19 C LIG 1 -3.491 3.819 -5.401 0.00 0.00 +0.058 A ATOM 20 C LIG 1 -2.050 3.674 -5.545 0.00 0.00 +0.025 A ATOM 21 CL LIG 1 -4.402 4.444 -6.716 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 -1.290 3.191 -4.541 0.00 0.00 +0.048 A ATOM 23 C LIG 1 -3.647 2.529 -1.970 0.00 0.00 +0.116 A ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C LIG 1 1.263 -0.397 3.188 0.00 0.00 +0.127 C BRANCH 24 26 ATOM 25 C LIG 1 2.591 -0.139 1.095 0.00 0.00 +0.241 C ATOM 26 N LIG 1 2.478 -0.556 2.398 0.00 0.00 -0.310 N ATOM 27 H LIG 1 3.340 -0.701 2.910 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 1.653 0.271 0.420 0.00 0.00 -0.271 OA BRANCH 25 30 ATOM 29 C LIG 1 4.811 -1.177 0.822 0.00 0.00 +0.019 C ATOM 30 C LIG 1 3.982 -0.150 0.558 0.00 0.00 +0.021 C BRANCH 30 31 ATOM 31 C LIG 1 4.341 1.038 -0.307 0.00 0.00 +0.124 C BRANCH 31 32 ATOM 32 N LIG 1 5.702 1.570 -0.066 0.00 0.00 -0.294 NA ATOM 33 C LIG 1 6.080 2.567 -1.097 0.00 0.00 +0.113 C ATOM 34 C LIG 1 5.867 4.022 -0.652 0.00 0.00 +0.175 C ATOM 35 O LIG 1 6.613 4.371 0.524 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 6.896 3.246 1.366 0.00 0.00 +0.175 C ATOM 37 C LIG 1 5.804 2.168 1.288 0.00 0.00 +0.113 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 1 38 ATOM 38 C LIG 1 0.414 -2.708 2.510 0.00 0.00 +0.059 C BRANCH 38 39 ATOM 39 C LIG 1 -0.774 -3.623 2.316 0.00 0.00 -0.046 A ATOM 40 C LIG 1 -1.463 -4.145 3.420 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -2.568 -4.979 3.234 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -2.999 -5.293 1.946 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -2.326 -4.772 0.843 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -1.220 -3.942 1.025 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 13