REMARK Name = BDB013558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.593 -3.093 -1.262 0.00 0.00 -0.043 A ATOM 2 C LIG 1 -0.384 -2.496 -0.452 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -1.748 -2.843 -0.548 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -2.136 -3.852 -1.453 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -3.565 -4.301 -1.587 0.00 0.00 +0.044 C ATOM 6 C LIG 1 -1.160 -4.451 -2.262 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.181 -4.074 -2.172 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.063 -2.696 -1.212 0.00 0.00 +0.030 C BRANCH 8 9 ATOM 9 C LIG 1 2.387 -1.565 -2.223 0.00 0.00 +0.015 C BRANCH 9 10 ATOM 10 C LIG 1 1.644 -0.233 -2.081 0.00 0.00 +0.059 C BRANCH 10 14 ATOM 11 N LIG 1 3.029 1.920 0.478 0.00 0.00 -0.251 N ATOM 12 N LIG 1 1.895 1.495 1.056 0.00 0.00 -0.065 NA ATOM 13 N LIG 1 1.287 0.693 0.196 0.00 0.00 -0.135 NA ATOM 14 C LIG 1 2.067 0.594 -0.925 0.00 0.00 +0.083 A ATOM 15 C LIG 1 3.192 1.372 -0.758 0.00 0.00 +0.133 A BRANCH 11 16 ATOM 16 C LIG 1 3.915 2.827 1.171 0.00 0.00 +0.145 C BRANCH 16 18 ATOM 17 C LIG 1 2.347 4.796 1.544 0.00 0.00 +0.005 C ATOM 18 C LIG 1 3.624 4.299 0.882 0.00 0.00 +0.020 C ENDBRANCH 16 18 ENDBRANCH 11 16 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 8 9 BRANCH 8 19 ATOM 19 C LIG 1 2.623 -2.435 0.199 0.00 0.00 +0.128 C BRANCH 19 20 ATOM 20 C LIG 1 2.752 -3.709 0.994 0.00 0.00 +0.305 C ATOM 21 O LIG 1 2.913 -4.839 0.562 0.00 0.00 -0.251 OA BRANCH 20 22 ATOM 22 O LIG 1 2.740 -3.484 2.322 0.00 0.00 -0.481 OA ATOM 23 H LIG 1 2.809 -4.380 2.715 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 3 24 ATOM 24 C LIG 1 -2.745 -2.147 0.370 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 N LIG 1 -2.529 -0.672 0.483 0.00 0.00 -0.169 NA ATOM 26 S LIG 1 -3.310 -0.009 1.856 0.00 0.00 +0.065 S ATOM 27 O LIG 1 -2.997 -0.871 2.980 0.00 0.00 -0.153 OA ATOM 28 O LIG 1 -4.691 0.251 1.509 0.00 0.00 -0.153 OA ATOM 29 C LIG 1 -2.498 1.533 2.142 0.00 0.00 +0.147 A ATOM 30 C LIG 1 -2.462 2.520 1.161 0.00 0.00 +0.147 A ATOM 31 C LIG 1 -1.903 3.767 1.448 0.00 0.00 +0.047 A ATOM 32 C LIG 1 -1.342 4.013 2.702 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -1.351 3.018 3.677 0.00 0.00 +0.002 A ATOM 34 O LIG 1 -2.975 2.354 -0.093 0.00 0.00 -0.486 OA ATOM 35 C LIG 1 -2.180 1.425 -0.849 0.00 0.00 +0.186 C ATOM 36 C LIG 1 -2.149 1.954 -2.282 0.00 0.00 +0.053 C ATOM 37 C LIG 1 -1.935 1.781 3.403 0.00 0.00 +0.032 A ATOM 38 C LIG 1 -2.823 0.035 -0.807 0.00 0.00 +0.154 C ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 11