REMARK Name = BDB053508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.631 -0.687 -0.916 0.00 0.00 +0.094 A ATOM 2 N LIG 1 3.664 -0.346 0.384 0.00 0.00 -0.172 NA ATOM 3 N LIG 1 2.373 -0.239 0.740 0.00 0.00 -0.263 N ATOM 4 H LIG 1 2.128 0.028 1.690 0.00 0.00 +0.190 HD ATOM 5 C LIG 1 1.499 -0.506 -0.276 0.00 0.00 +0.121 A ATOM 6 C LIG 1 2.282 -0.802 -1.364 0.00 0.00 +0.073 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 7.276 -0.654 -1.886 0.00 0.00 +0.048 A ATOM 8 C LIG 1 6.100 -0.480 -1.156 0.00 0.00 +0.034 A ATOM 9 C LIG 1 4.864 -0.885 -1.687 0.00 0.00 +0.004 A ATOM 10 C LIG 1 4.842 -1.468 -2.965 0.00 0.00 +0.010 A ATOM 11 C LIG 1 6.022 -1.635 -3.696 0.00 0.00 +0.002 A ATOM 12 C LIG 1 7.240 -1.220 -3.160 0.00 0.00 +0.024 A BRANCH 7 13 ATOM 13 N LIG 1 8.511 -0.173 -1.362 0.00 0.00 -0.221 N ATOM 14 H LIG 1 9.332 -0.733 -1.597 0.00 0.00 +0.173 HD BRANCH 13 15 ATOM 15 S LIG 1 8.873 1.459 -1.620 0.00 0.00 +0.043 S ATOM 16 O LIG 1 10.320 1.519 -1.693 0.00 0.00 -0.155 OA ATOM 17 O LIG 1 8.059 1.984 -2.696 0.00 0.00 -0.155 OA BRANCH 15 19 ATOM 18 C LIG 1 9.023 1.596 1.138 0.00 0.00 +0.030 C ATOM 19 C LIG 1 8.364 2.217 -0.080 0.00 0.00 +0.185 C ENDBRANCH 15 19 ENDBRANCH 13 15 ENDBRANCH 7 13 ENDBRANCH 1 9 BRANCH 5 20 ATOM 20 N LIG 1 0.124 -0.464 -0.158 0.00 0.00 -0.267 N ATOM 21 H LIG 1 -0.429 -0.650 -0.985 0.00 0.00 +0.157 HD ATOM 22 C LIG 1 -0.490 -0.066 1.018 0.00 0.00 +0.249 C ATOM 23 O LIG 1 0.103 0.308 2.028 0.00 0.00 -0.270 OA BRANCH 22 24 ATOM 24 C LIG 1 -1.976 -0.065 0.991 0.00 0.00 +0.037 A ATOM 25 C LIG 1 -2.659 0.926 1.694 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -4.059 0.964 1.675 0.00 0.00 +0.024 A ATOM 27 C LIG 1 -4.822 0.020 0.968 0.00 0.00 +0.030 A ATOM 28 C LIG 1 -4.105 -0.982 0.290 0.00 0.00 +0.024 A ATOM 29 C LIG 1 -2.704 -1.032 0.298 0.00 0.00 +0.015 A BRANCH 27 30 ATOM 30 N LIG 1 -6.205 0.065 0.949 0.00 0.00 -0.327 N ATOM 31 C LIG 1 -6.990 -0.602 -0.106 0.00 0.00 +0.120 C ATOM 32 C LIG 1 -8.338 0.121 -0.350 0.00 0.00 +0.103 C ATOM 33 N LIG 1 -9.196 0.306 0.838 0.00 0.00 -0.302 NA ATOM 34 C LIG 1 -10.277 -0.675 0.891 0.00 0.00 +0.105 C ATOM 35 C LIG 1 -8.405 0.276 2.087 0.00 0.00 +0.103 C ATOM 36 C LIG 1 -6.971 0.836 1.944 0.00 0.00 +0.120 C ENDBRANCH 27 30 ENDBRANCH 22 24 ENDBRANCH 5 20 TORSDOF 7