REMARK Name = BDB014517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.140 -2.101 -2.949 0.00 0.00 -0.272 OA ATOM 2 C LIG 1 0.456 -0.965 -2.588 0.00 0.00 +0.251 C ATOM 3 N LIG 1 -0.097 -0.371 -1.503 0.00 0.00 -0.310 N ATOM 4 H LIG 1 0.243 0.550 -1.195 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.134 -1.023 -0.717 0.00 0.00 +0.136 C BRANCH 5 6 ATOM 6 C LIG 1 -1.407 -0.263 0.597 0.00 0.00 +0.145 C BRANCH 6 7 ATOM 7 O LIG 1 -1.838 1.081 0.311 0.00 0.00 -0.389 OA ATOM 8 H LIG 1 -2.623 1.218 0.887 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -2.451 -0.990 1.488 0.00 0.00 +0.117 C BRANCH 9 10 ATOM 10 N LIG 1 -3.760 -0.306 1.566 0.00 0.00 -0.295 NA ATOM 11 C LIG 1 -4.574 -0.512 0.349 0.00 0.00 +0.120 C ATOM 12 C LIG 1 -5.848 0.305 0.422 0.00 0.00 -0.030 A ATOM 13 C LIG 1 -6.499 0.463 1.661 0.00 0.00 -0.042 A ATOM 14 C LIG 1 -7.670 1.222 1.734 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -8.184 1.838 0.589 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.555 1.670 -0.635 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.932 -0.184 2.898 0.00 0.00 +0.051 C ATOM 18 C LIG 1 -6.397 0.897 -0.725 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -4.524 -0.810 2.725 0.00 0.00 +0.089 C ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 2 20 ATOM 20 C LIG 1 1.509 -0.109 -3.319 0.00 0.00 +0.324 C BRANCH 20 21 ATOM 21 O LIG 1 2.684 0.247 -2.591 0.00 0.00 -0.481 OA BRANCH 21 22 ATOM 22 C LIG 1 3.300 -0.835 -2.022 0.00 0.00 +0.147 A ATOM 23 C LIG 1 3.506 -0.892 -0.642 0.00 0.00 +0.147 A ATOM 24 C LIG 1 4.087 -2.031 -0.084 0.00 0.00 +0.032 A ATOM 25 C LIG 1 4.526 -3.071 -0.892 0.00 0.00 +0.002 A ATOM 26 C LIG 1 4.388 -2.981 -2.272 0.00 0.00 +0.004 A ATOM 27 C LIG 1 3.770 -1.871 -2.832 0.00 0.00 +0.047 A BRANCH 23 28 ATOM 28 S LIG 1 2.989 0.416 0.450 0.00 0.00 +0.064 S ATOM 29 O LIG 1 1.954 1.203 -0.180 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 2.753 -0.187 1.750 0.00 0.00 -0.153 OA BRANCH 28 31 ATOM 31 N LIG 1 4.357 1.383 0.592 0.00 0.00 -0.174 NA ATOM 32 C LIG 1 4.837 2.147 -0.581 0.00 0.00 +0.140 C ATOM 33 C LIG 1 6.334 2.344 -0.315 0.00 0.00 +0.131 C ATOM 34 C LIG 1 6.708 1.071 0.426 0.00 0.00 +0.050 C ATOM 35 C LIG 1 5.526 0.873 1.351 0.00 0.00 +0.112 C BRANCH 33 36 ATOM 36 O LIG 1 7.099 2.453 -1.501 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 6.805 3.251 -1.984 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 28 31 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 11