REMARK Name = BDB019399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.104 -2.414 -0.755 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -0.285 -2.381 -0.244 0.00 0.00 -0.287 N ATOM 3 C LIG 1 -0.725 -1.339 0.539 0.00 0.00 +0.220 C ATOM 4 O LIG 1 0.032 -0.395 0.801 0.00 0.00 -0.275 OA ATOM 5 C LIG 1 -0.881 -3.705 -0.343 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.310 -4.659 -0.426 0.00 0.00 +0.134 C ATOM 7 C LIG 1 1.319 -3.861 -1.231 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.058 -0.110 -1.633 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.846 0.109 -0.658 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 1.369 -1.420 -1.917 0.00 0.00 +0.234 C ATOM 11 O LIG 1 1.891 -1.755 -2.979 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.405 0.983 -2.505 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 5.260 2.619 -1.417 0.00 0.00 -0.010 A ATOM 14 C LIG 1 4.090 3.097 -0.814 0.00 0.00 +0.009 A ATOM 15 C LIG 1 2.843 2.572 -1.166 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.743 1.567 -2.136 0.00 0.00 -0.030 A ATOM 17 C LIG 1 3.915 1.079 -2.730 0.00 0.00 +0.006 A ATOM 18 C LIG 1 5.162 1.603 -2.376 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 7.730 1.110 0.010 0.00 0.00 +0.067 C ATOM 20 C LIG 1 7.654 2.525 -0.445 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.569 3.150 -1.044 0.00 0.00 +0.042 A ATOM 22 S LIG 1 6.954 4.795 -1.361 0.00 0.00 -0.075 S ATOM 23 C LIG 1 8.511 4.544 -0.698 0.00 0.00 +0.156 A ATOM 24 N LIG 1 8.765 3.335 -0.254 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 0.853 -4.923 0.865 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 0.186 -5.410 1.379 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -2.175 -1.286 1.052 0.00 0.00 +0.088 C BRANCH 27 28 ATOM 28 C LIG 1 -2.438 -1.915 2.478 0.00 0.00 -0.026 C ATOM 29 C LIG 1 -1.131 -2.344 3.179 0.00 0.00 +0.011 C ATOM 30 C LIG 1 -3.083 -0.828 3.378 0.00 0.00 +0.011 C ATOM 31 C LIG 1 -3.400 -3.119 2.490 0.00 0.00 +0.011 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 C LIG 1 -3.176 -1.588 -0.080 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 C LIG 1 -4.364 -0.642 -0.074 0.00 0.00 +0.137 C ATOM 34 O LIG 1 -5.350 -0.921 0.614 0.00 0.00 -0.297 OA BRANCH 33 35 ATOM 35 C LIG 1 -4.365 0.573 -1.020 0.00 0.00 +0.058 C ATOM 36 C LIG 1 -3.018 1.304 -1.172 0.00 0.00 +0.026 C ATOM 37 C LIG 1 -2.850 2.487 -0.207 0.00 0.00 +0.085 C ATOM 38 N LIG 1 -3.608 2.244 1.015 0.00 0.00 -0.305 NA ATOM 39 C LIG 1 -3.264 3.195 2.069 0.00 0.00 +0.104 C ATOM 40 C LIG 1 -5.059 2.238 0.765 0.00 0.00 +0.085 C ATOM 41 C LIG 1 -5.428 1.587 -0.578 0.00 0.00 +0.026 C ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 10