REMARK Name = BDB002961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.929 0.667 0.850 0.00 0.00 +0.176 C ATOM 2 C LIG 1 -1.656 1.505 0.931 0.00 0.00 +0.158 C ATOM 3 N LIG 1 -1.960 2.939 0.886 0.00 0.00 -0.243 NA ATOM 4 C LIG 1 -3.000 3.322 1.540 0.00 0.00 +0.209 C ATOM 5 N LIG 1 -3.808 2.484 2.243 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -3.840 1.227 1.917 0.00 0.00 +0.068 C ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.601 1.097 -0.087 0.00 0.00 -0.022 A ATOM 8 C LIG 1 -0.348 1.864 -1.231 0.00 0.00 +0.009 A ATOM 9 C LIG 1 0.616 1.460 -2.159 0.00 0.00 +0.046 A ATOM 10 C LIG 1 1.338 0.281 -1.972 0.00 0.00 +0.121 A ATOM 11 C LIG 1 1.101 -0.485 -0.832 0.00 0.00 +0.046 A ATOM 12 C LIG 1 0.138 -0.081 0.102 0.00 0.00 +0.009 A BRANCH 10 13 ATOM 13 O LIG 1 2.251 0.009 -2.952 0.00 0.00 -0.487 OA BRANCH 13 14 ATOM 14 C LIG 1 2.839 -1.293 -2.991 0.00 0.00 +0.264 C BRANCH 14 15 ATOM 15 C LIG 1 4.067 -1.428 -2.116 0.00 0.00 -0.010 A ATOM 16 C LIG 1 4.893 -0.329 -1.840 0.00 0.00 +0.008 A ATOM 17 C LIG 1 6.038 -0.475 -1.051 0.00 0.00 +0.015 A ATOM 18 C LIG 1 6.382 -1.730 -0.535 0.00 0.00 +0.059 A ATOM 19 C LIG 1 5.570 -2.835 -0.822 0.00 0.00 +0.015 A ATOM 20 C LIG 1 4.426 -2.686 -1.611 0.00 0.00 +0.008 A BRANCH 18 21 ATOM 21 C LIG 1 7.588 -1.945 0.311 0.00 0.00 +0.339 C ATOM 22 O LIG 1 7.900 -3.030 0.776 0.00 0.00 -0.245 OA BRANCH 21 23 ATOM 23 O LIG 1 8.268 -0.784 0.483 0.00 0.00 -0.464 OA ATOM 24 C LIG 1 9.441 -0.912 1.288 0.00 0.00 +0.280 C ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 2 7 BRANCH 6 25 ATOM 25 C LIG 1 -4.787 0.311 2.630 0.00 0.00 -0.003 A ATOM 26 C LIG 1 -5.335 0.727 3.851 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -6.217 -0.099 4.551 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -6.562 -1.345 4.034 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -6.030 -1.765 2.817 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -5.146 -0.941 2.113 0.00 0.00 +0.010 A ENDBRANCH 6 25 BRANCH 4 31 ATOM 31 N LIG 1 -3.308 4.637 1.572 0.00 0.00 -0.328 N ATOM 32 H LIG 1 -3.830 4.898 2.395 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 -2.511 5.223 1.365 0.00 0.00 +0.145 HD ENDBRANCH 4 31 BRANCH 1 34 ATOM 34 C LIG 1 -3.574 0.669 -0.518 0.00 0.00 +0.319 C ATOM 35 O LIG 1 -4.424 1.460 -0.903 0.00 0.00 -0.250 OA BRANCH 34 36 ATOM 36 O LIG 1 -3.119 -0.393 -1.247 0.00 0.00 -0.464 OA BRANCH 36 38 ATOM 37 C LIG 1 -2.878 0.283 -3.563 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -3.673 -0.534 -2.563 0.00 0.00 +0.229 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 1 34 TORSDOF 11