REMARK Name = BDB025558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.359 -1.155 -0.642 0.00 0.00 +0.241 C ATOM 2 N LIG 1 -3.428 -1.653 0.680 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.164 -2.143 1.254 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -2.092 -3.595 0.803 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -3.543 -4.038 0.990 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -4.382 -2.752 0.817 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.517 -1.535 -1.451 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.939 -1.230 1.033 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.284 -1.865 1.076 0.00 0.00 -0.302 N ATOM 10 H LIG 1 0.325 -2.737 1.592 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -1.048 -0.010 0.914 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.523 -1.081 1.120 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 1.970 -1.063 2.593 0.00 0.00 +0.231 C ATOM 14 O LIG 1 1.643 -1.933 3.400 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 2.797 -0.046 2.965 0.00 0.00 -0.328 N ATOM 16 H LIG 1 3.154 0.640 2.311 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 3.128 -0.020 3.920 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 2.596 -1.728 0.233 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 3.780 -0.828 -0.030 0.00 0.00 -0.045 A ATOM 20 C LIG 1 3.653 0.281 -0.875 0.00 0.00 +0.004 A ATOM 21 C LIG 1 4.741 1.132 -1.097 0.00 0.00 +0.009 A ATOM 22 C LIG 1 5.982 0.898 -0.485 0.00 0.00 -0.018 A ATOM 23 C LIG 1 6.099 -0.221 0.354 0.00 0.00 +0.009 A ATOM 24 C LIG 1 5.015 -1.075 0.579 0.00 0.00 +0.004 A BRANCH 22 25 ATOM 25 C LIG 1 7.126 1.796 -0.719 0.00 0.00 -0.018 A ATOM 26 C LIG 1 7.010 3.183 -0.524 0.00 0.00 +0.008 A ATOM 27 C LIG 1 8.095 4.035 -0.744 0.00 0.00 +0.001 A ATOM 28 C LIG 1 9.316 3.515 -1.164 0.00 0.00 +0.000 A ATOM 29 C LIG 1 9.453 2.144 -1.365 0.00 0.00 +0.001 A ATOM 30 C LIG 1 8.367 1.293 -1.144 0.00 0.00 +0.008 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 31 ATOM 31 O LIG 1 -3.683 -4.549 2.314 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 -4.574 -4.932 2.396 0.00 0.00 +0.210 HD ENDBRANCH 5 31 BRANCH 1 33 ATOM 33 C LIG 1 -4.437 -0.110 -0.954 0.00 0.00 +0.197 C BRANCH 33 36 ATOM 34 C LIG 1 -4.809 1.530 1.686 0.00 0.00 +0.068 C ATOM 35 C LIG 1 -4.029 1.954 0.501 0.00 0.00 +0.071 A ATOM 36 N LIG 1 -3.880 1.204 -0.644 0.00 0.00 -0.236 N ATOM 37 N LIG 1 -3.126 1.857 -1.553 0.00 0.00 -0.064 NA ATOM 38 N LIG 1 -2.735 2.999 -1.015 0.00 0.00 -0.123 NA ATOM 39 C LIG 1 -3.261 3.080 0.252 0.00 0.00 +0.192 A BRANCH 39 40 ATOM 40 C LIG 1 -2.980 4.224 1.103 0.00 0.00 +0.359 C ATOM 41 O LIG 1 -3.458 4.407 2.214 0.00 0.00 -0.243 OA BRANCH 40 42 ATOM 42 O LIG 1 -2.119 5.110 0.529 0.00 0.00 -0.476 OA ATOM 43 H LIG 1 -1.851 4.764 -0.350 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 33 36 BRANCH 33 44 ATOM 44 C LIG 1 -4.980 -0.229 -2.406 0.00 0.00 +0.016 C ATOM 45 C LIG 1 -6.070 0.815 -2.687 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -5.567 -1.621 -2.678 0.00 0.00 +0.010 C ENDBRANCH 33 44 ENDBRANCH 1 33 TORSDOF 12