REMARK Name = BDB038793 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.578 -0.647 1.171 0.00 0.00 +0.163 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.160 -2.029 0.103 0.00 0.00 +0.230 C ATOM 3 N LIG 1 0.799 -0.851 0.725 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.244 -0.012 0.365 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.464 -3.040 0.128 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.470 -1.947 -0.712 0.00 0.00 +0.138 C BRANCH 6 7 ATOM 7 N LIG 1 2.207 -1.199 -1.955 0.00 0.00 -0.320 NA ATOM 8 H LIG 1 1.709 -0.330 -1.747 0.00 0.00 +0.119 HD ATOM 9 H LIG 1 1.538 -1.738 -2.512 0.00 0.00 +0.119 HD ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 3.618 -1.319 0.091 0.00 0.00 +0.029 C BRANCH 10 11 ATOM 11 C LIG 1 5.019 -1.621 -0.455 0.00 0.00 +0.023 C BRANCH 11 12 ATOM 12 C LIG 1 5.303 -1.046 -1.845 0.00 0.00 +0.115 C BRANCH 12 13 ATOM 13 N LIG 1 6.729 -1.174 -2.131 0.00 0.00 -0.356 N ATOM 14 H LIG 1 7.102 -2.068 -1.837 0.00 0.00 +0.162 HD BRANCH 13 17 ATOM 15 N LIG 1 8.378 -1.187 -3.773 0.00 0.00 -0.269 NA ATOM 16 H LIG 1 8.691 -1.984 -3.218 0.00 0.00 +0.190 HD ATOM 17 C LIG 1 7.314 -0.692 -3.250 0.00 0.00 +0.188 C BRANCH 17 18 ATOM 18 N LIG 1 6.745 0.384 -3.819 0.00 0.00 -0.370 N ATOM 19 H LIG 1 6.517 1.106 -3.150 0.00 0.00 +0.159 HD ATOM 20 H LIG 1 7.357 0.744 -4.544 0.00 0.00 +0.159 HD ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -1.362 -0.056 -0.019 0.00 0.00 +0.234 C ATOM 22 N LIG 1 -2.726 -0.228 0.046 0.00 0.00 -0.302 N ATOM 23 H LIG 1 -3.136 -0.462 0.945 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 -0.806 0.529 -0.950 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -3.626 0.452 -0.884 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 C LIG 1 -4.097 1.766 -0.235 0.00 0.00 +0.231 C ATOM 27 O LIG 1 -4.010 2.002 0.968 0.00 0.00 -0.274 OA ATOM 28 N LIG 1 -4.669 2.679 -1.076 0.00 0.00 -0.328 N ATOM 29 H LIG 1 -4.446 2.682 -2.063 0.00 0.00 +0.145 HD ATOM 30 H LIG 1 -4.874 3.581 -0.660 0.00 0.00 +0.145 HD ENDBRANCH 25 26 BRANCH 25 31 ATOM 31 C LIG 1 -4.810 -0.431 -1.311 0.00 0.00 +0.067 C BRANCH 31 32 ATOM 32 C LIG 1 -5.576 -1.066 -0.171 0.00 0.00 -0.045 A ATOM 33 C LIG 1 -6.588 -0.362 0.494 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -7.271 -0.947 1.561 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.953 -2.239 1.973 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.950 -2.950 1.317 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.264 -2.367 0.251 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 22 25 ENDBRANCH 1 21 BRANCH 1 38 ATOM 38 C LIG 1 -0.671 0.253 2.417 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 0.067 1.571 2.311 0.00 0.00 -0.044 A ATOM 40 C LIG 1 -0.577 2.714 1.812 0.00 0.00 +0.027 A ATOM 41 C LIG 1 0.121 3.916 1.688 0.00 0.00 +0.083 A ATOM 42 CL LIG 1 -0.685 5.305 1.061 0.00 0.00 -0.080 Cl ATOM 43 C LIG 1 1.462 3.987 2.067 0.00 0.00 +0.135 A ATOM 44 C LIG 1 2.111 2.866 2.571 0.00 0.00 +0.047 A ATOM 45 C LIG 1 1.415 1.662 2.694 0.00 0.00 +0.007 A BRANCH 43 46 ATOM 46 O LIG 1 2.188 5.141 1.961 0.00 0.00 -0.505 OA ATOM 47 H LIG 1 1.588 5.824 1.606 0.00 0.00 +0.292 HD ENDBRANCH 43 46 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 17