REMARK Name = BDB043645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.303 -1.834 -1.613 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.345 -1.448 -0.660 0.00 0.00 -0.310 N ATOM 3 H LIG 1 2.025 -2.158 -0.419 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.670 -0.130 -0.417 0.00 0.00 +0.215 C ATOM 5 O LIG 1 1.010 0.819 -0.819 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 2.935 0.018 0.398 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 3.225 1.481 0.701 0.00 0.00 +0.113 C BRANCH 7 8 ATOM 8 N LIG 1 4.504 1.663 1.367 0.00 0.00 -0.314 N ATOM 9 H LIG 1 5.222 2.186 0.881 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 4.670 1.374 2.711 0.00 0.00 +0.230 C ATOM 11 O LIG 1 3.793 0.850 3.391 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 C LIG 1 6.072 1.695 3.274 0.00 0.00 +0.142 C BRANCH 12 13 ATOM 13 N LIG 1 7.068 0.840 2.581 0.00 0.00 -0.320 NA ATOM 14 H LIG 1 6.819 -0.136 2.752 0.00 0.00 +0.119 HD ATOM 15 H LIG 1 7.000 0.977 1.576 0.00 0.00 +0.119 HD ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 C LIG 1 6.377 3.198 3.130 0.00 0.00 +0.063 C BRANCH 16 17 ATOM 17 C LIG 1 7.394 3.723 4.118 0.00 0.00 -0.045 A ATOM 18 C LIG 1 8.739 3.335 4.040 0.00 0.00 +0.004 A ATOM 19 C LIG 1 9.677 3.841 4.943 0.00 0.00 +0.000 A ATOM 20 C LIG 1 9.283 4.740 5.930 0.00 0.00 +0.000 A ATOM 21 C LIG 1 7.949 5.132 6.019 0.00 0.00 +0.000 A ATOM 22 C LIG 1 7.009 4.627 5.117 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 C LIG 1 -0.344 -3.188 -1.215 0.00 0.00 +0.143 C BRANCH 23 24 ATOM 24 O LIG 1 0.678 -4.115 -0.804 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 0.864 -3.953 0.136 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -1.368 -3.045 -0.081 0.00 0.00 +0.129 C BRANCH 26 29 ATOM 27 N LIG 1 -3.649 -2.417 0.407 0.00 0.00 -0.304 N ATOM 28 H LIG 1 -3.343 -2.475 1.373 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 -2.670 -2.442 -0.563 0.00 0.00 +0.216 C ATOM 30 O LIG 1 -2.844 -2.024 -1.702 0.00 0.00 -0.276 OA BRANCH 27 31 ATOM 31 C LIG 1 -4.887 -1.665 0.200 0.00 0.00 +0.162 C BRANCH 31 32 ATOM 32 C LIG 1 -4.697 -0.363 1.009 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -5.190 0.774 0.400 0.00 0.00 -0.310 N ATOM 34 H LIG 1 -5.243 0.755 -0.613 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 -4.172 -0.357 2.122 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 -4.991 2.069 1.025 0.00 0.00 +0.144 C BRANCH 36 37 ATOM 37 C LIG 1 -5.853 3.136 0.428 0.00 0.00 +0.027 A ATOM 38 C LIG 1 -5.442 4.447 0.261 0.00 0.00 +0.124 A ATOM 39 N LIG 1 -6.251 5.415 -0.197 0.00 0.00 -0.218 NA ATOM 40 C LIG 1 -7.516 5.070 -0.499 0.00 0.00 +0.128 A ATOM 41 C LIG 1 -8.422 6.145 -1.007 0.00 0.00 +0.088 C ATOM 42 N LIG 1 -8.026 3.836 -0.354 0.00 0.00 -0.240 NA ATOM 43 C LIG 1 -7.182 2.902 0.123 0.00 0.00 +0.121 A BRANCH 38 44 ATOM 44 N LIG 1 -4.158 4.873 0.598 0.00 0.00 -0.343 N ATOM 45 H LIG 1 -4.097 5.861 0.361 0.00 0.00 +0.144 HD ATOM 46 H LIG 1 -3.430 4.344 0.129 0.00 0.00 +0.144 HD ENDBRANCH 38 44 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 31 32 BRANCH 31 47 ATOM 47 C LIG 1 -6.120 -2.456 0.698 0.00 0.00 +0.015 C ATOM 48 C LIG 1 -7.416 -1.655 0.511 0.00 0.00 +0.010 C BRANCH 47 50 ATOM 49 C LIG 1 -6.383 -3.837 -1.480 0.00 0.00 +0.004 C ATOM 50 C LIG 1 -6.247 -3.849 0.039 0.00 0.00 +0.002 C ENDBRANCH 47 50 ENDBRANCH 31 47 ENDBRANCH 27 31 ENDBRANCH 26 29 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 1 51 ATOM 51 C LIG 1 0.823 -1.801 -3.073 0.00 0.00 +0.028 C BRANCH 51 52 ATOM 52 C LIG 1 1.726 -2.949 -3.581 0.00 0.00 -0.009 C ATOM 53 C LIG 1 1.847 -2.845 -5.122 0.00 0.00 +0.003 C ATOM 54 C LIG 1 3.085 -3.531 -5.706 0.00 0.00 +0.000 C ATOM 55 C LIG 1 3.561 -4.676 -4.826 0.00 0.00 +0.000 C ATOM 56 C LIG 1 3.951 -4.180 -3.435 0.00 0.00 +0.000 C ATOM 57 C LIG 1 3.124 -2.981 -2.954 0.00 0.00 +0.003 C ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 21