REMARK Name = BDB056357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.609 -0.170 -0.454 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -2.397 1.130 -0.231 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -3.405 1.371 -1.363 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -1.547 2.327 -0.049 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -2.016 3.362 0.757 0.00 0.00 +0.241 C ATOM 6 O LIG 1 -3.155 3.347 1.236 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -0.371 2.413 -0.843 0.00 0.00 +0.059 A ATOM 8 C LIG 1 0.719 1.542 -0.622 0.00 0.00 +0.058 A ATOM 9 C LIG 1 1.905 1.772 -1.338 0.00 0.00 +0.026 A ATOM 10 C LIG 1 1.990 2.791 -2.292 0.00 0.00 +0.021 A ATOM 11 C LIG 1 0.892 3.614 -2.538 0.00 0.00 +0.054 A ATOM 12 N LIG 1 0.656 0.489 0.345 0.00 0.00 -0.264 N ATOM 13 C LIG 1 -0.285 3.429 -1.809 0.00 0.00 +0.044 A ATOM 14 C LIG 1 -0.490 -0.264 0.593 0.00 0.00 +0.242 C ATOM 15 O LIG 1 -0.620 -1.018 1.565 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 -2.871 -2.118 -1.345 0.00 0.00 +0.230 C ATOM 17 N LIG 1 -2.443 -1.366 -0.277 0.00 0.00 -0.301 N ATOM 18 H LIG 1 -2.377 -1.807 0.639 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -2.729 -1.755 -2.512 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 -3.528 -3.459 -0.954 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -2.428 -4.486 -0.696 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 -5.657 -3.212 -2.097 0.00 0.00 +0.101 C ATOM 23 N LIG 1 -4.401 -3.953 -2.040 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 -3.903 -3.805 -2.923 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 11 25 ATOM 25 C LIG 1 0.973 4.653 -3.523 0.00 0.00 +0.099 C ATOM 26 N LIG 1 1.027 5.500 -4.313 0.00 0.00 -0.191 NA ENDBRANCH 11 25 BRANCH 5 27 ATOM 27 C LIG 1 -1.100 4.495 1.125 0.00 0.00 +0.261 C BRANCH 27 28 ATOM 28 S LIG 1 -0.343 4.167 2.694 0.00 0.00 -0.025 S ATOM 29 O LIG 1 0.455 2.959 2.577 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 0.290 5.404 3.118 0.00 0.00 -0.174 OA ATOM 31 C LIG 1 -1.678 3.844 3.824 0.00 0.00 +0.194 C ENDBRANCH 27 28 ENDBRANCH 5 27 BRANCH 12 32 ATOM 32 C LIG 1 1.832 0.211 1.169 0.00 0.00 +0.153 C BRANCH 32 33 ATOM 33 C LIG 1 2.782 -0.923 0.766 0.00 0.00 +0.020 A ATOM 34 C LIG 1 3.947 -1.118 1.593 0.00 0.00 -0.010 A ATOM 35 C LIG 1 4.863 -2.151 1.270 0.00 0.00 -0.017 A ATOM 36 C LIG 1 6.011 -2.364 2.052 0.00 0.00 +0.008 A ATOM 37 C LIG 1 6.281 -1.572 3.164 0.00 0.00 +0.001 A ATOM 38 C LIG 1 5.402 -0.557 3.507 0.00 0.00 +0.001 A ATOM 39 C LIG 1 4.626 -2.967 0.165 0.00 0.00 +0.012 A ATOM 40 C LIG 1 3.498 -2.785 -0.630 0.00 0.00 +0.046 A ATOM 41 C LIG 1 4.257 -0.336 2.736 0.00 0.00 +0.009 A ATOM 42 C LIG 1 2.571 -1.779 -0.343 0.00 0.00 +0.125 A BRANCH 42 43 ATOM 43 O LIG 1 1.465 -1.564 -1.122 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 1.123 -2.538 -2.100 0.00 0.00 +0.277 C ENDBRANCH 42 43 ENDBRANCH 32 33 ENDBRANCH 12 32 TORSDOF 9