REMARK Name = BDB064483 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.083 0.508 0.367 0.00 0.00 +0.156 C ATOM 2 S LIG 1 1.351 0.225 0.247 0.00 0.00 -0.051 S ATOM 3 C LIG 1 1.064 1.569 1.275 0.00 0.00 +0.079 C ATOM 4 C LIG 1 -0.108 2.063 1.695 0.00 0.00 +0.028 C ATOM 5 C LIG 1 2.369 2.184 1.654 0.00 0.00 +0.276 C ATOM 6 O LIG 1 2.465 3.169 2.372 0.00 0.00 -0.267 OA ATOM 7 N LIG 1 3.432 1.512 1.096 0.00 0.00 -0.154 NA ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -1.433 1.534 1.363 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -1.850 0.279 1.816 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -3.124 -0.194 1.494 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -4.000 0.577 0.727 0.00 0.00 +0.121 A ATOM 12 C LIG 1 -3.590 1.834 0.283 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -2.313 2.311 0.603 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 O LIG 1 -5.212 -0.008 0.488 0.00 0.00 -0.487 OA BRANCH 14 15 ATOM 15 C LIG 1 -6.157 0.740 -0.272 0.00 0.00 +0.264 C BRANCH 15 16 ATOM 16 C LIG 1 -7.413 -0.088 -0.396 0.00 0.00 -0.010 A ATOM 17 C LIG 1 -8.388 -0.053 0.613 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -9.543 -0.832 0.509 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -9.724 -1.657 -0.599 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -11.147 -2.616 -0.727 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -8.759 -1.713 -1.602 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -7.604 -0.934 -1.498 0.00 0.00 +0.008 A ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 4 8 BRANCH 1 23 ATOM 23 N LIG 1 3.842 -0.378 -0.340 0.00 0.00 -0.296 N ATOM 24 H LIG 1 3.320 -1.084 -0.843 0.00 0.00 +0.154 HD BRANCH 23 28 ATOM 25 C LIG 1 8.025 -0.795 -0.712 0.00 0.00 +0.105 A ATOM 26 C LIG 1 7.162 -1.592 -1.462 0.00 0.00 +0.030 A ATOM 27 C LIG 1 5.780 -1.435 -1.315 0.00 0.00 +0.025 A ATOM 28 C LIG 1 5.239 -0.496 -0.417 0.00 0.00 +0.033 A ATOM 29 C LIG 1 6.132 0.289 0.324 0.00 0.00 +0.025 A ATOM 30 C LIG 1 7.518 0.139 0.190 0.00 0.00 +0.030 A BRANCH 25 31 ATOM 31 S LIG 1 9.778 -0.994 -0.884 0.00 0.00 +0.056 S ATOM 32 O LIG 1 10.037 -2.301 -1.440 0.00 0.00 -0.153 OA ATOM 33 O LIG 1 10.414 -0.520 0.323 0.00 0.00 -0.153 OA BRANCH 31 34 ATOM 34 N LIG 1 10.131 0.150 -2.068 0.00 0.00 -0.204 NA ATOM 35 H LIG 1 9.300 0.556 -2.498 0.00 0.00 +0.144 HD ATOM 36 H LIG 1 10.738 0.866 -1.664 0.00 0.00 +0.144 HD ENDBRANCH 31 34 ENDBRANCH 25 31 ENDBRANCH 23 28 ENDBRANCH 1 23 TORSDOF 8