REMARK Name = BDB019366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.973 -0.470 0.877 0.00 0.00 +0.238 C ATOM 2 N LIG 1 -1.282 -1.147 1.864 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.012 -0.637 2.390 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.104 -1.285 3.764 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -0.588 -2.637 3.589 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.701 -2.347 2.576 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -1.556 0.625 0.485 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.117 -1.068 1.427 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.125 -0.369 0.239 0.00 0.00 -0.310 N ATOM 10 H LIG 1 0.371 0.295 0.068 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 1.892 -1.989 1.674 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.975 -0.735 -0.867 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 3.256 0.057 -0.882 0.00 0.00 -0.030 A ATOM 14 C LIG 1 3.369 1.224 -1.647 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.573 1.934 -1.680 0.00 0.00 +0.009 A ATOM 16 C LIG 1 5.682 1.496 -0.944 0.00 0.00 -0.010 A ATOM 17 C LIG 1 5.560 0.347 -0.155 0.00 0.00 +0.009 A ATOM 18 C LIG 1 4.357 -0.364 -0.123 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 6.950 2.215 -1.000 0.00 0.00 +0.042 A ATOM 20 C LIG 1 7.661 2.869 -0.005 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.261 3.032 1.417 0.00 0.00 +0.067 C ATOM 22 N LIG 1 8.869 3.419 -0.412 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 9.055 3.176 -1.688 0.00 0.00 +0.156 A ATOM 24 S LIG 1 7.819 2.302 -2.480 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 -1.099 -3.112 4.829 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -1.620 -2.403 5.247 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -3.192 -1.179 0.232 0.00 0.00 +0.172 C BRANCH 27 28 ATOM 28 N LIG 1 -4.264 -0.307 -0.260 0.00 0.00 -0.281 N ATOM 29 C LIG 1 -5.528 -0.793 -0.550 0.00 0.00 +0.248 C ATOM 30 O LIG 1 -5.958 -1.912 -0.343 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -6.266 0.295 -1.196 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -5.412 1.391 -1.309 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -5.854 2.559 -1.905 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -7.170 2.598 -2.383 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -8.023 1.482 -2.259 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -7.568 0.306 -1.662 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -4.070 1.057 -0.742 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 C LIG 1 -2.707 -2.194 -0.833 0.00 0.00 +0.100 C BRANCH 38 40 ATOM 39 C LIG 1 -1.581 -2.950 -3.240 0.00 0.00 +0.084 C ATOM 40 S LIG 1 -1.886 -1.442 -2.290 0.00 0.00 -0.162 S ENDBRANCH 38 40 ENDBRANCH 27 38 ENDBRANCH 1 27 TORSDOF 9