REMARK Name = BDB053202 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.011 1.496 1.050 0.00 0.00 +0.127 A ATOM 2 N LIG 1 1.469 2.758 1.100 0.00 0.00 -0.200 NA ATOM 3 C LIG 1 2.599 3.055 0.459 0.00 0.00 +0.215 A ATOM 4 N LIG 1 3.356 2.184 -0.199 0.00 0.00 -0.215 NA ATOM 5 C LIG 1 2.933 0.906 -0.216 0.00 0.00 +0.078 A ATOM 6 C LIG 1 1.754 0.525 0.401 0.00 0.00 +0.072 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 3.808 -0.045 -0.937 0.00 0.00 +0.003 A ATOM 8 C LIG 1 4.508 0.377 -2.087 0.00 0.00 +0.037 A ATOM 9 C LIG 1 5.322 -0.546 -2.754 0.00 0.00 +0.068 A ATOM 10 C LIG 1 5.482 -1.860 -2.334 0.00 0.00 +0.041 A ATOM 11 C LIG 1 6.376 -2.431 -3.279 0.00 0.00 +0.146 A ATOM 12 N LIG 1 6.752 -1.560 -4.210 0.00 0.00 -0.158 NA ATOM 13 C LIG 1 4.796 -2.288 -1.185 0.00 0.00 +0.014 A ATOM 14 N LIG 1 6.099 -0.434 -3.876 0.00 0.00 -0.275 N ATOM 15 H LIG 1 6.228 0.386 -4.457 0.00 0.00 +0.189 HD ATOM 16 C LIG 1 3.973 -1.375 -0.503 0.00 0.00 +0.011 A BRANCH 11 17 ATOM 17 N LIG 1 6.816 -3.698 -3.245 0.00 0.00 -0.341 N ATOM 18 H LIG 1 6.846 -4.189 -2.361 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 7.620 -3.889 -3.833 0.00 0.00 +0.144 HD ENDBRANCH 11 17 ENDBRANCH 5 7 BRANCH 1 22 ATOM 20 C LIG 1 -1.545 3.286 1.682 0.00 0.00 +0.028 C ATOM 21 C LIG 1 -0.784 2.257 2.528 0.00 0.00 +0.072 C ATOM 22 N LIG 1 -0.182 1.177 1.714 0.00 0.00 -0.312 N ATOM 23 C LIG 1 -1.124 0.261 1.049 0.00 0.00 +0.119 C ATOM 24 C LIG 1 -2.071 -0.362 2.080 0.00 0.00 +0.093 C ATOM 25 C LIG 1 -2.746 0.686 2.970 0.00 0.00 +0.016 C ATOM 26 C LIG 1 -1.703 1.617 3.586 0.00 0.00 +0.023 C BRANCH 24 27 ATOM 27 C LIG 1 -3.074 -1.278 1.384 0.00 0.00 +0.222 C ATOM 28 N LIG 1 -3.983 -0.622 0.574 0.00 0.00 -0.285 N ATOM 29 H LIG 1 -3.928 0.387 0.530 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -3.003 -2.492 1.553 0.00 0.00 -0.275 OA BRANCH 28 31 ATOM 31 C LIG 1 -5.010 -1.195 -0.208 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -5.812 -0.316 -0.950 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -6.849 -0.798 -1.752 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -7.096 -2.166 -1.820 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.306 -3.047 -1.087 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -5.267 -2.564 -0.285 0.00 0.00 +0.023 A ENDBRANCH 28 31 ENDBRANCH 24 27 ENDBRANCH 1 22 BRANCH 3 37 ATOM 37 N LIG 1 3.044 4.361 0.524 0.00 0.00 -0.327 N ATOM 38 H LIG 1 4.048 4.375 0.408 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 2.671 4.796 1.356 0.00 0.00 +0.145 HD ENDBRANCH 3 37 TORSDOF 6