REMARK Name = BDB011989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.717 2.032 0.028 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -1.568 0.856 -0.459 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -2.415 1.128 -1.335 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.389 -0.473 -0.047 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.452 -1.052 0.922 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.705 -0.431 1.455 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.574 -1.147 2.315 0.00 0.00 +0.025 A ATOM 8 C LIG 1 1.335 -2.468 2.667 0.00 0.00 +0.002 A ATOM 9 C LIG 1 0.201 -3.088 2.190 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.010 0.936 1.256 0.00 0.00 -0.263 N ATOM 11 C LIG 1 2.284 1.486 1.065 0.00 0.00 +0.251 C ATOM 12 O LIG 1 2.530 2.685 1.204 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -0.672 -2.389 1.348 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.120 1.841 1.393 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 3.402 0.635 0.576 0.00 0.00 +0.037 A ATOM 16 C LIG 1 3.226 -0.273 -0.475 0.00 0.00 +0.014 A ATOM 17 C LIG 1 4.308 -1.037 -0.919 0.00 0.00 +0.012 A ATOM 18 C LIG 1 5.573 -0.872 -0.340 0.00 0.00 +0.018 A ATOM 19 C LIG 1 5.751 0.040 0.704 0.00 0.00 +0.012 A ATOM 20 C LIG 1 4.669 0.804 1.150 0.00 0.00 +0.014 A BRANCH 18 21 ATOM 21 C LIG 1 6.678 -1.728 -0.842 0.00 0.00 +0.168 C ATOM 22 O LIG 1 6.449 -2.936 -0.912 0.00 0.00 -0.291 OA BRANCH 21 23 ATOM 23 C LIG 1 8.039 -1.126 -1.250 0.00 0.00 +0.025 C ATOM 24 C LIG 1 9.028 -1.275 -0.087 0.00 0.00 +0.019 C ATOM 25 C LIG 1 8.565 -1.948 -2.447 0.00 0.00 +0.019 C ATOM 26 C LIG 1 7.956 0.340 -1.700 0.00 0.00 +0.019 C ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 28 ATOM 27 C LIG 1 -2.505 3.624 0.742 0.00 0.00 +0.230 C ATOM 28 N LIG 1 -1.491 3.271 -0.129 0.00 0.00 -0.301 N ATOM 29 H LIG 1 -1.738 3.514 -1.089 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -2.622 3.162 1.872 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 -3.450 4.702 0.148 0.00 0.00 +0.137 C ATOM 32 C LIG 1 -4.798 4.663 0.864 0.00 0.00 +0.034 C BRANCH 31 34 ATOM 33 C LIG 1 -4.243 5.544 -2.012 0.00 0.00 +0.101 C ATOM 34 N LIG 1 -3.558 4.468 -1.315 0.00 0.00 -0.309 NA ATOM 35 H LIG 1 -4.051 3.584 -1.473 0.00 0.00 +0.122 HD ENDBRANCH 31 34 ENDBRANCH 27 31 ENDBRANCH 1 28 BRANCH 4 36 ATOM 36 C LIG 1 -2.314 -1.406 -0.731 0.00 0.00 +0.153 C BRANCH 36 37 ATOM 37 C LIG 1 -3.699 -1.687 -0.133 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -4.560 -2.587 -0.860 0.00 0.00 -0.010 A ATOM 39 C LIG 1 -5.854 -2.871 -0.353 0.00 0.00 -0.016 A ATOM 40 C LIG 1 -6.721 -3.745 -1.032 0.00 0.00 +0.023 A ATOM 41 C LIG 1 -6.327 -4.351 -2.220 0.00 0.00 +0.018 A ATOM 42 C LIG 1 -5.072 -4.096 -2.748 0.00 0.00 +0.016 A ATOM 43 BR LIG 1 -7.507 -5.522 -3.118 0.00 0.00 -0.050 Br ATOM 44 C LIG 1 -6.280 -2.277 0.834 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -5.449 -1.409 1.536 0.00 0.00 +0.046 A ATOM 46 C LIG 1 -4.205 -3.227 -2.076 0.00 0.00 +0.010 A ATOM 47 C LIG 1 -4.165 -1.110 1.073 0.00 0.00 +0.125 A BRANCH 47 48 ATOM 48 O LIG 1 -3.316 -0.281 1.752 0.00 0.00 -0.495 OA ATOM 49 C LIG 1 -3.768 0.335 2.952 0.00 0.00 +0.277 C ENDBRANCH 47 48 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 9