REMARK Name = BDB054568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.395 3.666 -1.729 0.00 0.00 +0.067 C ATOM 2 C LIG 1 -0.177 2.244 -1.298 0.00 0.00 +0.057 A ATOM 3 N LIG 1 -1.260 1.643 -0.675 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 -1.177 0.401 -0.260 0.00 0.00 +0.167 A ATOM 5 C LIG 1 0.072 -0.319 -0.475 0.00 0.00 +0.179 A ATOM 6 N LIG 1 1.131 0.302 -1.089 0.00 0.00 -0.295 N ATOM 7 C LIG 1 2.150 -0.623 -1.133 0.00 0.00 +0.076 A ATOM 8 C LIG 1 1.620 -1.758 -0.542 0.00 0.00 +0.140 A ATOM 9 N LIG 1 0.325 -1.564 -0.131 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 0.995 1.612 -1.507 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 3.592 -0.501 -1.691 0.00 0.00 +0.038 A ATOM 12 C LIG 1 4.191 0.589 -2.273 0.00 0.00 +0.118 A ATOM 13 N LIG 1 5.468 0.203 -2.578 0.00 0.00 -0.262 N ATOM 14 N LIG 1 5.739 -1.073 -2.236 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 4.591 -1.500 -1.700 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 6.513 1.017 -3.163 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 7.423 1.590 -2.097 0.00 0.00 +0.239 C ATOM 18 N LIG 1 8.012 0.631 -1.292 0.00 0.00 -0.282 N ATOM 19 H LIG 1 7.700 -0.335 -1.424 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 7.614 2.803 -2.035 0.00 0.00 -0.273 OA BRANCH 18 21 ATOM 21 C LIG 1 8.904 0.826 -0.217 0.00 0.00 +0.069 A ATOM 22 C LIG 1 9.302 -0.312 0.497 0.00 0.00 +0.144 A ATOM 23 F LIG 1 8.838 -1.518 0.132 0.00 0.00 -0.204 F ATOM 24 C LIG 1 10.166 -0.228 1.585 0.00 0.00 +0.040 A ATOM 25 C LIG 1 10.654 1.016 1.977 0.00 0.00 +0.003 A ATOM 26 C LIG 1 10.275 2.160 1.273 0.00 0.00 +0.002 A ATOM 27 C LIG 1 9.403 2.067 0.180 0.00 0.00 +0.026 A ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 28 ATOM 28 N LIG 1 -2.213 -0.263 0.375 0.00 0.00 -0.290 N ATOM 29 H LIG 1 -1.952 -1.217 0.616 0.00 0.00 +0.154 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.459 0.153 0.724 0.00 0.00 +0.091 A ATOM 31 S LIG 1 -4.160 1.695 0.436 0.00 0.00 +0.027 S ATOM 32 N LIG 1 -5.623 1.385 1.146 0.00 0.00 -0.212 NA ATOM 33 C LIG 1 -5.622 0.131 1.602 0.00 0.00 +0.066 A ATOM 34 C LIG 1 -4.409 -0.604 1.386 0.00 0.00 +0.057 A BRANCH 33 35 ATOM 35 C LIG 1 -6.851 -0.398 2.295 0.00 0.00 +0.140 C BRANCH 35 36 ATOM 36 N LIG 1 -7.417 -1.554 1.568 0.00 0.00 -0.297 NA ATOM 37 C LIG 1 -8.422 -2.257 2.379 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -9.863 -1.894 2.032 0.00 0.00 +0.015 C ATOM 39 C LIG 1 -10.181 -2.211 0.572 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -8.942 -2.137 -0.319 0.00 0.00 +0.015 C ATOM 41 C LIG 1 -7.922 -1.148 0.241 0.00 0.00 +0.085 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 28 30 ENDBRANCH 4 28 TORSDOF 8