REMARK Name = BDB032129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.856 0.038 -1.220 0.00 0.00 +0.052 A ATOM 2 C LIG 1 1.038 0.932 -2.271 0.00 0.00 +0.136 A ATOM 3 N LIG 1 2.177 1.054 -2.998 0.00 0.00 -0.238 NA ATOM 4 C LIG 1 3.217 0.265 -2.663 0.00 0.00 +0.125 A ATOM 5 C LIG 1 3.118 -0.685 -1.657 0.00 0.00 +0.045 A ATOM 6 C LIG 1 1.932 -0.787 -0.921 0.00 0.00 +0.028 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -0.746 -0.800 0.510 0.00 0.00 +0.222 C ATOM 8 N LIG 1 -0.393 0.004 -0.560 0.00 0.00 -0.284 N ATOM 9 H LIG 1 -1.096 0.633 -0.924 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 0.009 -1.565 1.105 0.00 0.00 -0.275 OA BRANCH 7 15 ATOM 11 C LIG 1 -4.623 -0.897 0.298 0.00 0.00 +0.088 C ATOM 12 C LIG 1 -4.856 0.495 0.931 0.00 0.00 +0.107 C ATOM 13 N LIG 1 -3.895 0.806 2.004 0.00 0.00 -0.295 NA ATOM 14 C LIG 1 -2.502 0.711 1.525 0.00 0.00 +0.097 C ATOM 15 C LIG 1 -2.204 -0.678 0.948 0.00 0.00 +0.091 C ATOM 16 C LIG 1 -3.173 -1.031 -0.184 0.00 0.00 +0.037 C BRANCH 11 18 ATOM 17 C LIG 1 -5.843 -2.406 -1.229 0.00 0.00 +0.237 C ATOM 18 N LIG 1 -5.554 -1.133 -0.802 0.00 0.00 -0.308 N ATOM 19 H LIG 1 -5.785 -0.366 -1.417 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -5.404 -3.427 -0.714 0.00 0.00 -0.271 OA BRANCH 17 22 ATOM 21 C LIG 1 -7.628 -1.603 -2.793 0.00 0.00 +0.013 C ATOM 22 C LIG 1 -6.686 -2.491 -2.448 0.00 0.00 +0.059 C ENDBRANCH 17 22 ENDBRANCH 11 18 BRANCH 13 23 ATOM 23 C LIG 1 -4.144 2.135 2.615 0.00 0.00 +0.156 C BRANCH 23 24 ATOM 24 C LIG 1 -5.431 2.284 3.446 0.00 0.00 +0.355 C ATOM 25 F LIG 1 -5.341 1.567 4.593 0.00 0.00 -0.208 F ATOM 26 F LIG 1 -5.570 3.585 3.817 0.00 0.00 -0.208 F ENDBRANCH 23 24 ENDBRANCH 13 23 ENDBRANCH 7 15 ENDBRANCH 1 8 BRANCH 4 27 ATOM 27 N LIG 1 4.336 0.440 -3.475 0.00 0.00 -0.265 N ATOM 28 H LIG 1 4.125 0.935 -4.331 0.00 0.00 +0.157 HD ATOM 29 C LIG 1 5.638 0.013 -3.371 0.00 0.00 +0.268 C ATOM 30 O LIG 1 6.344 -0.042 -4.380 0.00 0.00 -0.268 OA BRANCH 29 31 ATOM 31 C LIG 1 6.253 -0.301 -2.047 0.00 0.00 +0.126 A ATOM 32 N LIG 1 5.776 0.371 -0.967 0.00 0.00 -0.241 NA ATOM 33 C LIG 1 6.335 0.092 0.233 0.00 0.00 +0.089 A ATOM 34 C LIG 1 7.376 -0.815 0.393 0.00 0.00 +0.030 A ATOM 35 C LIG 1 7.867 -1.470 -0.734 0.00 0.00 +0.004 A ATOM 36 C LIG 1 7.301 -1.210 -1.979 0.00 0.00 +0.033 A BRANCH 33 37 ATOM 37 C LIG 1 5.725 0.811 1.337 0.00 0.00 +0.084 A ATOM 38 N LIG 1 4.693 1.694 1.134 0.00 0.00 -0.275 N ATOM 39 H LIG 1 4.269 1.927 0.242 0.00 0.00 +0.189 HD ATOM 40 N LIG 1 4.231 2.271 2.257 0.00 0.00 -0.182 NA ATOM 41 C LIG 1 4.990 1.732 3.213 0.00 0.00 +0.135 A ATOM 42 C LIG 1 5.934 0.820 2.702 0.00 0.00 +0.050 A ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 4 27 TORSDOF 9