REMARK Name = BDB046050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.777 0.370 0.245 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.629 1.332 -0.051 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.253 -0.386 0.746 0.00 0.00 +0.215 C ATOM 4 O LIG 1 -0.094 -1.524 1.174 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.145 -0.112 0.253 0.00 0.00 +0.184 C BRANCH 5 6 ATOM 6 C LIG 1 3.053 0.942 -0.364 0.00 0.00 +0.180 C ATOM 7 O LIG 1 2.614 2.031 -0.739 0.00 0.00 -0.290 OA BRANCH 6 11 ATOM 8 C LIG 1 7.264 0.148 -0.816 0.00 0.00 +0.120 A ATOM 9 C LIG 1 6.703 1.348 -1.256 0.00 0.00 +0.046 A ATOM 10 C LIG 1 5.336 1.595 -1.104 0.00 0.00 +0.015 A ATOM 11 C LIG 1 4.508 0.637 -0.506 0.00 0.00 +0.019 A ATOM 12 C LIG 1 5.070 -0.567 -0.064 0.00 0.00 +0.015 A ATOM 13 C LIG 1 6.442 -0.808 -0.219 0.00 0.00 +0.046 A BRANCH 8 15 ATOM 14 C LIG 1 9.234 -1.165 -0.592 0.00 0.00 +0.277 C ATOM 15 O LIG 1 8.610 0.036 -1.026 0.00 0.00 -0.495 OA ENDBRANCH 8 15 ENDBRANCH 6 11 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 3 16 ATOM 16 C LIG 1 -1.592 0.308 0.679 0.00 0.00 +0.117 C BRANCH 16 17 ATOM 17 C LIG 1 -2.666 -0.505 1.399 0.00 0.00 +0.136 C BRANCH 17 18 ATOM 18 N LIG 1 -3.995 0.118 1.283 0.00 0.00 -0.297 N ATOM 19 C LIG 1 -4.270 1.123 2.210 0.00 0.00 +0.330 A ATOM 20 O LIG 1 -3.494 1.480 3.094 0.00 0.00 -0.246 OA ATOM 21 N LIG 1 -5.480 1.734 2.089 0.00 0.00 -0.275 N ATOM 22 H LIG 1 -5.688 2.458 2.758 0.00 0.00 +0.173 HD ATOM 23 C LIG 1 -6.379 1.531 1.094 0.00 0.00 +0.258 A ATOM 24 O LIG 1 -7.428 2.165 1.037 0.00 0.00 -0.267 OA ATOM 25 C LIG 1 -6.028 0.501 0.084 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -7.042 0.379 -1.018 0.00 0.00 +0.111 C ATOM 27 S LIG 1 -6.398 -0.435 -2.504 0.00 0.00 -0.155 S ATOM 28 C LIG 1 -5.591 -1.812 -1.667 0.00 0.00 +0.075 C ATOM 29 C LIG 1 -4.496 -1.309 -0.727 0.00 0.00 +0.064 C ATOM 30 C LIG 1 -4.877 -0.190 0.233 0.00 0.00 +0.033 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 7