REMARK Name = BDB013609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.546 0.166 4.481 0.00 0.00 +0.044 C ATOM 2 C LIG 1 0.705 0.782 3.398 0.00 0.00 -0.046 A ATOM 3 C LIG 1 0.543 0.177 2.138 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.278 0.802 1.178 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -0.938 2.010 1.438 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -0.758 2.603 2.692 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.051 1.997 3.657 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.184 -1.144 1.756 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 2.042 -1.015 0.555 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 1.831 -2.235 -0.591 0.00 0.00 +0.065 S ATOM 11 O LIG 1 2.173 -3.502 0.016 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 0.517 -2.033 -1.171 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 3.042 -1.829 -1.804 0.00 0.00 +0.147 A ATOM 14 C LIG 1 4.388 -1.899 -1.452 0.00 0.00 +0.147 A ATOM 15 C LIG 1 5.368 -1.614 -2.401 0.00 0.00 +0.047 A ATOM 16 C LIG 1 4.995 -1.218 -3.687 0.00 0.00 +0.004 A ATOM 17 C LIG 1 3.644 -1.125 -4.029 0.00 0.00 +0.002 A ATOM 18 O LIG 1 4.795 -2.336 -0.229 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 4.577 -1.435 0.869 0.00 0.00 +0.186 C ATOM 20 C LIG 1 4.543 -2.279 2.142 0.00 0.00 +0.053 C ATOM 21 C LIG 1 2.660 -1.434 -3.088 0.00 0.00 +0.032 A ATOM 22 C LIG 1 3.392 -0.447 0.800 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 -1.830 2.677 0.393 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -3.025 1.790 0.023 0.00 0.00 -0.039 A ATOM 25 C LIG 1 -2.965 0.845 -1.021 0.00 0.00 +0.010 A ATOM 26 C LIG 1 -4.072 0.049 -1.267 0.00 0.00 -0.018 A ATOM 27 C LIG 1 -4.257 -1.035 -2.277 0.00 0.00 +0.143 C ATOM 28 N LIG 1 -5.623 -1.459 -2.030 0.00 0.00 -0.296 N ATOM 29 C LIG 1 -6.219 -0.780 -0.983 0.00 0.00 +0.247 C ATOM 30 O LIG 1 -7.334 -0.922 -0.521 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -6.237 -2.534 -2.767 0.00 0.00 +0.132 C ATOM 32 C LIG 1 -5.225 0.188 -0.499 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -5.327 1.097 0.533 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -4.212 1.898 0.794 0.00 0.00 +0.005 A ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 -1.021 3.149 -0.830 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 -0.117 4.297 -0.480 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -0.300 5.150 0.372 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 0.969 4.352 -1.277 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 1.460 5.135 -0.951 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 5 23 TORSDOF 7