REMARK Name = BDB008108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.147 0.396 -0.607 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.872 -0.533 -0.740 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.797 -1.372 -0.182 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.001 1.579 -0.911 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.506 -0.195 -0.151 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -2.563 0.807 -0.332 0.00 0.00 -0.300 N ATOM 7 H LIG 1 -2.974 0.859 -1.252 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -2.777 1.859 0.532 0.00 0.00 +0.245 C ATOM 9 O LIG 1 -2.296 1.955 1.653 0.00 0.00 -0.270 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.697 2.915 0.040 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -3.653 3.364 -1.285 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -4.533 4.363 -1.711 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -5.449 4.932 -0.817 0.00 0.00 -0.050 A ATOM 14 C LIG 1 -6.409 5.985 -1.288 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -5.484 4.480 0.509 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -4.605 3.484 0.938 0.00 0.00 +0.013 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 17 ATOM 17 C LIG 1 -1.446 -0.861 1.237 0.00 0.00 +0.067 C BRANCH 17 21 ATOM 18 C LIG 1 -5.019 -3.134 2.145 0.00 0.00 +0.121 A ATOM 19 C LIG 1 -4.048 -3.663 1.296 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -2.891 -2.930 1.006 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.690 -1.659 1.562 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -3.667 -1.135 2.414 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -4.821 -1.869 2.701 0.00 0.00 +0.046 A BRANCH 18 24 ATOM 24 O LIG 1 -6.189 -3.741 2.509 0.00 0.00 -0.492 OA BRANCH 24 26 ATOM 25 C LIG 1 -7.782 -5.513 2.501 0.00 0.00 +0.048 C ATOM 26 C LIG 1 -6.443 -5.037 1.968 0.00 0.00 +0.225 C ENDBRANCH 24 26 ENDBRANCH 18 24 ENDBRANCH 17 21 ENDBRANCH 5 17 ENDBRANCH 1 5 BRANCH 2 27 ATOM 27 C LIG 1 2.255 -0.134 -1.042 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 C LIG 1 2.865 0.450 0.259 0.00 0.00 +0.234 C ATOM 29 N LIG 1 3.971 1.256 0.123 0.00 0.00 -0.310 N ATOM 30 H LIG 1 4.414 1.379 -0.774 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 2.435 0.113 1.365 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 4.692 1.762 1.271 0.00 0.00 +0.139 C BRANCH 32 33 ATOM 33 C LIG 1 5.946 0.958 1.499 0.00 0.00 -0.030 A ATOM 34 C LIG 1 5.889 -0.249 2.208 0.00 0.00 +0.005 A ATOM 35 C LIG 1 7.041 -1.014 2.404 0.00 0.00 +0.005 A ATOM 36 C LIG 1 8.271 -0.592 1.882 0.00 0.00 -0.034 A ATOM 37 C LIG 1 8.328 0.616 1.174 0.00 0.00 +0.005 A ATOM 38 C LIG 1 7.176 1.381 0.978 0.00 0.00 +0.005 A BRANCH 36 39 ATOM 39 C LIG 1 9.520 -1.402 2.116 0.00 0.00 +0.113 C BRANCH 39 40 ATOM 40 N LIG 1 10.193 -0.994 3.343 0.00 0.00 -0.326 NA ATOM 41 H LIG 1 9.543 -1.100 4.121 0.00 0.00 +0.119 HD ATOM 42 H LIG 1 10.389 0.004 3.291 0.00 0.00 +0.119 HD ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 27 28 BRANCH 27 43 ATOM 43 C LIG 1 2.425 0.723 -2.310 0.00 0.00 +0.067 C BRANCH 43 44 ATOM 44 C LIG 1 1.812 0.105 -3.550 0.00 0.00 -0.045 A ATOM 45 C LIG 1 0.651 0.652 -4.112 0.00 0.00 +0.004 A ATOM 46 C LIG 1 0.077 0.081 -5.248 0.00 0.00 +0.000 A ATOM 47 C LIG 1 0.658 -1.042 -5.834 0.00 0.00 +0.000 A ATOM 48 C LIG 1 1.815 -1.592 -5.286 0.00 0.00 +0.000 A ATOM 49 C LIG 1 2.391 -1.022 -4.149 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 27 43 ENDBRANCH 2 27 TORSDOF 15