REMARK Name = BDB019348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.870 -0.418 -0.104 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -0.191 -0.029 -1.026 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.105 0.931 -0.645 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.056 1.448 0.479 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.423 -1.065 -2.025 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.392 -2.269 -1.542 0.00 0.00 +0.134 C ATOM 7 C LIG 1 1.529 -1.640 -0.753 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 2.621 0.608 1.259 0.00 0.00 -0.310 N ATOM 9 H LIG 1 2.376 -0.099 1.938 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 1.929 0.685 0.068 0.00 0.00 +0.234 C ATOM 11 O LIG 1 2.196 1.503 -0.810 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 3.715 1.498 1.569 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 7.482 -0.598 1.164 0.00 0.00 -0.010 A ATOM 14 C LIG 1 6.911 -0.401 2.429 0.00 0.00 +0.009 A ATOM 15 C LIG 1 5.697 0.278 2.565 0.00 0.00 +0.006 A ATOM 16 C LIG 1 5.032 0.777 1.438 0.00 0.00 -0.030 A ATOM 17 C LIG 1 5.597 0.572 0.172 0.00 0.00 +0.006 A ATOM 18 C LIG 1 6.811 -0.108 0.036 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 8.214 -3.616 2.064 0.00 0.00 +0.067 C ATOM 20 C LIG 1 9.095 -2.606 1.419 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.748 -1.318 1.032 0.00 0.00 +0.042 A ATOM 22 S LIG 1 10.111 -0.546 0.320 0.00 0.00 -0.075 S ATOM 23 C LIG 1 11.035 -1.962 0.582 0.00 0.00 +0.156 A ATOM 24 N LIG 1 10.411 -2.963 1.157 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 -0.391 -3.079 -0.667 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 0.108 -3.895 -0.492 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -2.153 1.411 -1.685 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 C LIG 1 -1.682 2.649 -2.513 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -1.259 3.833 -1.621 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -0.496 2.275 -3.421 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -2.834 3.120 -3.428 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -3.358 1.706 -0.901 0.00 0.00 -0.304 N ATOM 33 H LIG 1 -3.199 2.310 -0.101 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -4.353 0.760 -0.760 0.00 0.00 +0.214 C ATOM 35 O LIG 1 -4.407 -0.265 -1.430 0.00 0.00 -0.276 OA BRANCH 34 36 ATOM 36 C LIG 1 -5.392 1.155 0.275 0.00 0.00 +0.099 C BRANCH 36 37 ATOM 37 C LIG 1 -6.409 0.044 0.582 0.00 0.00 -0.002 C ATOM 38 C LIG 1 -5.750 -1.138 1.326 0.00 0.00 +0.004 C ATOM 39 C LIG 1 -6.715 -1.925 2.217 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -8.141 -1.881 1.689 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -8.675 -0.450 1.621 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -7.586 0.601 1.393 0.00 0.00 +0.004 C ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 10