REMARK Name = BDB003421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.651 -2.818 1.006 0.00 0.00 -0.255 N ATOM 2 C LIG 1 1.538 -3.373 0.349 0.00 0.00 +0.309 C ATOM 3 O LIG 1 1.574 -3.836 -0.794 0.00 0.00 -0.252 OA ATOM 4 N LIG 1 0.335 -3.385 1.064 0.00 0.00 -0.285 N ATOM 5 C LIG 1 0.160 -2.716 2.342 0.00 0.00 +0.111 C ATOM 6 C LIG 1 1.438 -2.700 3.137 0.00 0.00 +0.038 C ATOM 7 C LIG 1 2.490 -2.074 2.254 0.00 0.00 +0.117 C ENDROOT BRANCH 1 10 ATOM 8 C LIG 1 6.209 -1.851 0.141 0.00 0.00 -0.013 A ATOM 9 C LIG 1 4.912 -1.832 0.693 0.00 0.00 +0.032 A ATOM 10 C LIG 1 3.964 -2.835 0.406 0.00 0.00 +0.038 A ATOM 11 C LIG 1 4.361 -3.871 -0.452 0.00 0.00 +0.023 A ATOM 12 C LIG 1 5.644 -3.907 -1.006 0.00 0.00 +0.002 A ATOM 13 C LIG 1 6.563 -2.904 -0.710 0.00 0.00 +0.009 A BRANCH 8 19 ATOM 14 C LIG 1 8.478 2.799 -0.177 0.00 0.00 -0.020 A ATOM 15 C LIG 1 8.124 1.449 0.185 0.00 0.00 +0.041 A ATOM 16 C LIG 1 9.060 1.044 1.135 0.00 0.00 +0.140 A ATOM 17 N LIG 1 9.149 -0.142 1.757 0.00 0.00 -0.237 NA ATOM 18 C LIG 1 8.190 -1.018 1.377 0.00 0.00 +0.123 A ATOM 19 C LIG 1 7.174 -0.789 0.453 0.00 0.00 +0.019 A ATOM 20 N LIG 1 9.928 2.071 1.358 0.00 0.00 -0.346 N ATOM 21 H LIG 1 10.702 2.019 2.005 0.00 0.00 +0.167 HD ATOM 22 C LIG 1 7.153 0.479 -0.144 0.00 0.00 +0.061 A ATOM 23 CL LIG 1 5.980 0.931 -1.312 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 9.590 3.139 0.577 0.00 0.00 +0.088 A BRANCH 14 26 ATOM 25 C LIG 1 6.665 4.486 -0.582 0.00 0.00 +0.009 C ATOM 26 C LIG 1 7.829 3.708 -1.174 0.00 0.00 +0.034 C ENDBRANCH 14 26 ENDBRANCH 8 19 ENDBRANCH 1 10 BRANCH 4 27 ATOM 27 C LIG 1 -0.850 -3.972 0.432 0.00 0.00 +0.113 C BRANCH 27 28 ATOM 28 C LIG 1 -1.813 -2.990 -0.264 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -1.129 -2.045 -1.265 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -2.162 -1.115 -1.909 0.00 0.00 +0.105 C ATOM 31 N LIG 1 -2.938 -0.402 -0.891 0.00 0.00 -0.328 N ATOM 32 C LIG 1 -2.697 -0.713 0.518 0.00 0.00 +0.105 C ATOM 33 C LIG 1 -2.731 -2.229 0.715 0.00 0.00 +0.024 C BRANCH 31 34 ATOM 34 C LIG 1 -4.061 0.350 -1.214 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -4.375 1.537 -0.530 0.00 0.00 +0.146 A ATOM 36 F LIG 1 -3.547 2.009 0.417 0.00 0.00 -0.203 F ATOM 37 C LIG 1 -5.527 2.273 -0.802 0.00 0.00 +0.063 A ATOM 38 C LIG 1 -6.428 1.841 -1.773 0.00 0.00 +0.031 A ATOM 39 C LIG 1 -6.135 0.675 -2.481 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -4.960 -0.047 -2.216 0.00 0.00 +0.028 A BRANCH 38 41 ATOM 41 N LIG 1 -7.660 2.517 -1.942 0.00 0.00 -0.333 N ATOM 42 H LIG 1 -7.934 2.423 -2.925 0.00 0.00 +0.147 HD BRANCH 41 43 ATOM 43 C LIG 1 -8.757 1.970 -1.101 0.00 0.00 +0.158 C ATOM 44 C LIG 1 -8.415 1.912 0.395 0.00 0.00 +0.239 C ATOM 45 O LIG 1 -8.167 0.865 0.989 0.00 0.00 -0.273 OA ATOM 46 N LIG 1 -8.419 3.117 1.059 0.00 0.00 -0.255 N ATOM 47 H LIG 1 -8.139 3.085 2.028 0.00 0.00 +0.158 HD ATOM 48 C LIG 1 -9.106 4.242 0.688 0.00 0.00 +0.219 C ATOM 49 O LIG 1 -9.227 5.186 1.465 0.00 0.00 -0.275 OA ATOM 50 C LIG 1 -9.685 4.272 -0.706 0.00 0.00 +0.098 C ATOM 51 C LIG 1 -9.981 2.873 -1.242 0.00 0.00 +0.041 C ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 4 27 TORSDOF 8