REMARK Name = BDB041838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.208 -0.762 0.405 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.068 -0.513 -0.849 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.139 -1.583 -1.207 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.853 -1.359 -2.199 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.372 -2.698 -0.391 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.647 -2.791 0.801 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.690 -3.759 1.808 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.217 -3.240 2.978 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.528 -2.164 2.594 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.725 -1.868 1.234 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.534 -0.375 -0.343 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.220 -0.144 0.096 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.773 -1.139 0.027 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.412 -2.393 -0.495 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.896 -2.643 -0.912 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.861 -1.640 -0.845 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.525 0.760 -0.379 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.944 1.060 -0.242 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.818 0.383 0.142 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.840 -0.174 0.983 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.951 1.928 -1.105 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 6.438 -0.566 0.846 0.00 0.00 +0.019 C ATOM 23 C LIG 1 6.182 0.713 0.519 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 7.106 1.881 0.797 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 8.548 1.554 0.803 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 9.012 1.227 -0.573 0.00 0.00 +0.113 C ATOM 27 C LIG 1 10.508 1.518 -0.764 0.00 0.00 +0.175 C ATOM 28 O LIG 1 10.825 2.909 -0.620 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 9.943 3.594 0.277 0.00 0.00 +0.175 C ATOM 30 C LIG 1 9.349 2.672 1.353 0.00 0.00 +0.113 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -3.956 -5.151 1.737 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -4.368 -5.831 2.892 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -4.610 -7.205 2.844 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.418 -7.908 1.653 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.963 -7.243 0.514 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -3.726 -5.868 0.553 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -3.839 0.752 -0.823 0.00 0.00 -0.298 N ATOM 38 H LIG 1 -4.716 0.720 -1.330 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -3.209 1.981 -0.748 0.00 0.00 +0.265 C ATOM 40 O LIG 1 -2.018 2.069 -0.462 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 -4.054 3.158 -1.035 0.00 0.00 +0.147 A ATOM 42 N LIG 1 -3.526 4.396 -1.026 0.00 0.00 -0.166 NA ATOM 43 N LIG 1 -4.540 5.201 -1.343 0.00 0.00 -0.268 N ATOM 44 C LIG 1 -5.721 4.556 -1.533 0.00 0.00 +0.109 A ATOM 45 C LIG 1 -5.446 3.223 -1.341 0.00 0.00 +0.054 A BRANCH 43 46 ATOM 46 C LIG 1 -4.377 6.666 -1.445 0.00 0.00 +0.107 C ATOM 47 C LIG 1 -4.470 7.401 -2.760 0.00 0.00 +0.029 C ATOM 48 C LIG 1 -3.148 7.284 -2.068 0.00 0.00 +0.029 C ENDBRANCH 43 46 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 49 ATOM 49 C LIG 1 -5.613 -3.438 -0.656 0.00 0.00 +0.112 C ATOM 50 C LIG 1 -6.826 -2.748 -0.042 0.00 0.00 +0.025 C ENDBRANCH 5 49 TORSDOF 11