REMARK Name = BDB000331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.955 -3.395 -0.768 0.00 0.00 +0.133 C ATOM 2 N LIG 1 0.360 -2.763 -1.077 0.00 0.00 -0.263 N ATOM 3 C LIG 1 1.251 -3.352 -1.992 0.00 0.00 +0.234 C ATOM 4 O LIG 1 2.390 -2.940 -2.232 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 0.762 -4.566 -2.790 0.00 0.00 +0.178 C ATOM 6 N LIG 1 -0.255 -5.367 -2.089 0.00 0.00 -0.306 NA ATOM 7 H LIG 1 -0.564 -6.111 -2.716 0.00 0.00 +0.122 HD ATOM 8 C LIG 1 -1.375 -4.481 -1.786 0.00 0.00 +0.107 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.835 -1.705 -0.222 0.00 0.00 +0.037 A ATOM 10 C LIG 1 0.495 -1.649 1.137 0.00 0.00 +0.027 A ATOM 11 C LIG 1 0.980 -0.622 1.957 0.00 0.00 +0.047 A ATOM 12 C LIG 1 1.815 0.369 1.444 0.00 0.00 +0.121 A ATOM 13 C LIG 1 2.144 0.337 0.093 0.00 0.00 +0.047 A ATOM 14 C LIG 1 1.662 -0.693 -0.727 0.00 0.00 +0.027 A BRANCH 12 15 ATOM 15 O LIG 1 2.233 1.294 2.363 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 3.243 2.228 1.977 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 4.635 1.601 1.961 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 5.077 1.128 3.346 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 6.247 0.307 3.317 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 7.429 0.958 2.840 0.00 0.00 +0.198 C BRANCH 20 21 ATOM 21 C LIG 1 7.693 0.644 1.380 0.00 0.00 +0.020 A ATOM 22 C LIG 1 8.329 1.574 0.539 0.00 0.00 +0.125 A ATOM 23 C LIG 1 8.566 1.243 -0.801 0.00 0.00 +0.046 A ATOM 24 C LIG 1 8.194 -0.010 -1.301 0.00 0.00 +0.004 A ATOM 25 C LIG 1 7.586 -0.940 -0.470 0.00 0.00 +0.001 A ATOM 26 C LIG 1 7.347 -0.620 0.865 0.00 0.00 +0.009 A BRANCH 22 27 ATOM 27 O LIG 1 8.667 2.773 1.113 0.00 0.00 -0.495 OA ATOM 28 C LIG 1 9.434 3.677 0.327 0.00 0.00 +0.277 C ENDBRANCH 22 27 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 2 9 BRANCH 1 29 ATOM 29 C LIG 1 -2.119 -2.372 -0.670 0.00 0.00 +0.253 C BRANCH 29 30 ATOM 30 O LIG 1 -2.321 -1.758 -1.950 0.00 0.00 -0.490 OA BRANCH 30 36 ATOM 31 N LIG 1 -6.509 0.346 -0.462 0.00 0.00 -0.330 N ATOM 32 C LIG 1 -5.649 -0.133 -1.456 0.00 0.00 +0.036 A ATOM 33 C LIG 1 -6.044 -0.133 -2.815 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -5.178 -0.595 -3.822 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -3.933 -1.112 -3.494 0.00 0.00 +0.046 A ATOM 36 C LIG 1 -3.546 -1.187 -2.161 0.00 0.00 +0.122 A ATOM 37 C LIG 1 -7.393 0.393 -3.237 0.00 0.00 +0.038 C ATOM 38 C LIG 1 -8.364 0.429 -2.066 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -4.388 -0.682 -1.162 0.00 0.00 +0.069 A ATOM 40 C LIG 1 -7.688 1.114 -0.892 0.00 0.00 +0.105 C BRANCH 31 41 ATOM 41 C LIG 1 -6.046 0.609 0.910 0.00 0.00 +0.107 C BRANCH 41 42 ATOM 42 C LIG 1 -5.276 1.929 1.000 0.00 0.00 +0.047 C BRANCH 42 43 ATOM 43 C LIG 1 -4.682 2.148 2.388 0.00 0.00 +0.161 C BRANCH 43 45 ATOM 44 C LIG 1 -6.449 3.215 3.582 0.00 0.00 +0.193 C ATOM 45 O LIG 1 -5.661 2.040 3.421 0.00 0.00 -0.383 OA ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 31 41 ENDBRANCH 30 36 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 16