REMARK Name = BDB033427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.618 -3.364 0.028 0.00 0.00 +0.096 S ATOM 2 O LIG 1 0.211 -4.290 -0.719 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 -1.571 -3.846 1.006 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 6 ATOM 4 C LIG 1 2.013 -0.670 1.242 0.00 0.00 +0.135 A ATOM 5 N LIG 1 1.194 -1.291 0.297 0.00 0.00 -0.216 NA ATOM 6 C LIG 1 0.530 -2.286 0.864 0.00 0.00 +0.236 A ATOM 7 S LIG 1 0.828 -2.549 2.520 0.00 0.00 -0.055 S ATOM 8 C LIG 1 1.905 -1.217 2.514 0.00 0.00 +0.081 A BRANCH 4 10 ATOM 9 N LIG 1 3.303 0.770 -0.341 0.00 0.00 -0.297 N ATOM 10 C LIG 1 2.873 0.499 0.968 0.00 0.00 +0.266 C ATOM 11 O LIG 1 3.209 1.225 1.906 0.00 0.00 -0.268 OA BRANCH 9 13 ATOM 12 C LIG 1 3.991 -1.289 -1.537 0.00 0.00 +0.024 C ATOM 13 C LIG 1 3.079 -0.073 -1.518 0.00 0.00 +0.105 C ENDBRANCH 9 13 BRANCH 9 14 ATOM 14 C LIG 1 4.151 1.947 -0.542 0.00 0.00 +0.105 C ATOM 15 C LIG 1 3.323 3.167 -0.914 0.00 0.00 +0.024 C ENDBRANCH 9 14 ENDBRANCH 4 10 ENDBRANCH 1 6 BRANCH 1 16 ATOM 16 N LIG 1 -1.465 -2.452 -1.150 0.00 0.00 -0.212 N ATOM 17 H LIG 1 -1.842 -3.125 -1.820 0.00 0.00 +0.174 HD BRANCH 16 18 ATOM 18 C LIG 1 -2.459 -1.557 -0.642 0.00 0.00 +0.072 A ATOM 19 C LIG 1 -2.154 -0.232 -0.315 0.00 0.00 +0.071 A ATOM 20 C LIG 1 -3.097 0.657 0.215 0.00 0.00 +0.022 A ATOM 21 C LIG 1 -2.417 1.903 0.405 0.00 0.00 +0.077 A ATOM 22 C LIG 1 -1.110 1.744 -0.004 0.00 0.00 +0.102 A ATOM 23 C LIG 1 -4.421 0.195 0.448 0.00 0.00 -0.040 A ATOM 24 C LIG 1 -5.510 1.064 1.020 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -4.717 -1.149 0.136 0.00 0.00 +0.006 A ATOM 26 N LIG 1 -0.969 0.459 -0.446 0.00 0.00 -0.358 N ATOM 27 H LIG 1 -0.106 0.039 -0.775 0.00 0.00 +0.165 HD ATOM 28 C LIG 1 -3.756 -2.007 -0.394 0.00 0.00 +0.027 A BRANCH 21 29 ATOM 29 C LIG 1 -2.952 3.121 0.928 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -3.390 4.110 1.350 0.00 0.00 -0.191 NA ENDBRANCH 21 29 ENDBRANCH 16 18 ENDBRANCH 1 16 TORSDOF 7