REMARK Name = BDB030324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.207 -0.260 -1.174 0.00 0.00 +0.124 A ATOM 2 C LIG 1 0.776 0.591 -0.161 0.00 0.00 +0.092 A ATOM 3 C LIG 1 -0.462 1.271 -0.229 0.00 0.00 +0.136 A ATOM 4 O LIG 1 -0.640 2.047 0.881 0.00 0.00 -0.490 OA ATOM 5 C LIG 1 -1.716 2.968 0.893 0.00 0.00 +0.248 C ATOM 6 C LIG 1 -3.046 2.247 0.804 0.00 0.00 +0.149 C ATOM 7 N LIG 1 -3.472 2.139 -0.578 0.00 0.00 -0.292 N ATOM 8 C LIG 1 -2.653 1.672 -1.603 0.00 0.00 +0.250 C ATOM 9 O LIG 1 -3.029 1.715 -2.777 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -1.300 1.083 -1.335 0.00 0.00 +0.079 A ATOM 11 C LIG 1 -0.845 0.217 -2.355 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.386 -0.440 -2.278 0.00 0.00 +0.046 A ENDROOT BRANCH 1 13 ATOM 13 O LIG 1 2.380 -0.955 -1.219 0.00 0.00 -0.489 OA BRANCH 13 17 ATOM 14 C LIG 1 6.309 -0.887 -0.603 0.00 0.00 +0.079 C ATOM 15 C LIG 1 5.583 0.193 0.224 0.00 0.00 +0.026 C ATOM 16 C LIG 1 4.157 0.398 -0.270 0.00 0.00 +0.046 C ATOM 17 C LIG 1 3.298 -0.870 -0.121 0.00 0.00 +0.174 C ATOM 18 C LIG 1 4.146 -2.156 -0.150 0.00 0.00 +0.046 C ATOM 19 C LIG 1 5.363 -2.015 -1.062 0.00 0.00 +0.026 C BRANCH 14 21 ATOM 20 C LIG 1 7.389 -2.320 1.186 0.00 0.00 +0.135 C ATOM 21 N LIG 1 7.519 -1.358 0.097 0.00 0.00 -0.267 N ATOM 22 C LIG 1 8.682 -0.599 -0.050 0.00 0.00 +0.403 C ATOM 23 O LIG 1 8.782 0.342 -0.827 0.00 0.00 -0.226 OA BRANCH 22 24 ATOM 24 O LIG 1 9.683 -1.018 0.766 0.00 0.00 -0.445 OA BRANCH 24 25 ATOM 25 C LIG 1 10.979 -0.367 0.762 0.00 0.00 +0.107 C ATOM 26 C LIG 1 11.669 -0.502 -0.600 0.00 0.00 +0.055 C ATOM 27 C LIG 1 10.871 1.095 1.210 0.00 0.00 +0.055 C ATOM 28 C LIG 1 11.803 -1.138 1.805 0.00 0.00 +0.055 C ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 14 21 ENDBRANCH 13 17 ENDBRANCH 1 13 BRANCH 7 29 ATOM 29 C LIG 1 -4.900 2.345 -0.866 0.00 0.00 +0.140 C BRANCH 29 30 ATOM 30 C LIG 1 -5.819 1.297 -0.205 0.00 0.00 +0.146 C BRANCH 30 31 ATOM 31 O LIG 1 -5.454 -0.029 -0.607 0.00 0.00 -0.389 OA ATOM 32 H LIG 1 -6.269 -0.561 -0.497 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 -7.293 1.546 -0.597 0.00 0.00 +0.117 C BRANCH 33 34 ATOM 34 N LIG 1 -8.178 0.467 -0.099 0.00 0.00 -0.295 NA ATOM 35 C LIG 1 -9.461 0.498 -0.836 0.00 0.00 +0.120 C ATOM 36 C LIG 1 -10.498 -0.465 -0.299 0.00 0.00 -0.030 A ATOM 37 C LIG 1 -10.409 -0.968 1.010 0.00 0.00 -0.042 A ATOM 38 C LIG 1 -11.399 -1.833 1.495 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -12.487 -2.176 0.693 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -12.590 -1.664 -0.598 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -9.215 -0.627 1.864 0.00 0.00 +0.051 C ATOM 42 C LIG 1 -11.603 -0.811 -1.091 0.00 0.00 +0.005 A ATOM 43 C LIG 1 -8.448 0.596 1.344 0.00 0.00 +0.089 C ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 10