REMARK Name = BDB010688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.965 -1.562 0.004 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.627 -1.258 -0.254 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.093 -2.039 -1.149 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.369 -1.593 -1.309 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.487 -0.583 -0.484 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -0.398 -3.104 -1.799 0.00 0.00 -0.202 NA ATOM 7 C LIG 1 -1.674 -3.350 -1.467 0.00 0.00 +0.219 A ATOM 8 N LIG 1 0.297 -0.324 0.172 0.00 0.00 -0.307 N ATOM 9 N LIG 1 -2.454 -2.648 -0.621 0.00 0.00 -0.206 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 2.600 0.190 -0.306 0.00 0.00 -0.291 N ATOM 11 C LIG 1 3.713 -0.534 0.411 0.00 0.00 +0.122 C ATOM 12 C LIG 1 5.116 -0.015 -0.017 0.00 0.00 +0.136 C ATOM 13 N LIG 1 5.376 -0.204 -1.494 0.00 0.00 -0.178 NA ATOM 14 C LIG 1 4.116 -0.068 -2.303 0.00 0.00 +0.128 C ATOM 15 C LIG 1 3.068 0.800 -1.582 0.00 0.00 +0.125 C BRANCH 11 16 ATOM 16 C LIG 1 3.523 -0.387 1.916 0.00 0.00 -0.026 A ATOM 17 C LIG 1 3.216 -1.516 2.692 0.00 0.00 +0.005 A ATOM 18 C LIG 1 3.029 -1.402 4.070 0.00 0.00 +0.000 A ATOM 19 C LIG 1 3.143 -0.159 4.690 0.00 0.00 +0.000 A ATOM 20 C LIG 1 3.440 0.972 3.933 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.626 0.861 2.554 0.00 0.00 +0.005 A ENDBRANCH 11 16 BRANCH 13 22 ATOM 22 S LIG 1 6.327 -1.575 -1.830 0.00 0.00 +0.029 S ATOM 23 O LIG 1 5.493 -2.742 -1.657 0.00 0.00 -0.158 OA ATOM 24 O LIG 1 7.564 -1.430 -1.093 0.00 0.00 -0.158 OA ATOM 25 C LIG 1 6.696 -1.373 -3.562 0.00 0.00 +0.215 C ENDBRANCH 13 22 ENDBRANCH 5 10 BRANCH 7 26 ATOM 26 C LIG 1 -2.302 -4.550 -2.139 0.00 0.00 +0.279 C ATOM 27 O LIG 1 -3.465 -4.901 -1.970 0.00 0.00 -0.267 OA ATOM 28 N LIG 1 -1.477 -5.261 -2.981 0.00 0.00 -0.323 N ATOM 29 H LIG 1 -0.503 -4.997 -3.084 0.00 0.00 +0.145 HD ATOM 30 H LIG 1 -1.831 -6.098 -3.421 0.00 0.00 +0.145 HD ENDBRANCH 7 26 BRANCH 1 31 ATOM 31 N LIG 1 -2.772 -0.823 0.853 0.00 0.00 -0.324 N ATOM 32 H LIG 1 -2.539 0.160 0.847 0.00 0.00 +0.148 HD BRANCH 31 34 ATOM 33 C LIG 1 -4.585 -2.406 1.505 0.00 0.00 +0.028 C ATOM 34 C LIG 1 -4.225 -1.035 0.941 0.00 0.00 +0.072 C BRANCH 34 35 ATOM 35 C LIG 1 -4.965 -0.649 -0.345 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -5.201 -1.642 -1.522 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -6.543 -0.922 -1.762 0.00 0.00 +0.001 C ATOM 38 C LIG 1 -6.516 -0.531 -0.271 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 1 31 BRANCH 8 39 ATOM 39 C LIG 1 0.108 0.715 1.165 0.00 0.00 +0.128 C BRANCH 39 40 ATOM 40 C LIG 1 0.097 2.155 0.612 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -0.124 3.169 1.755 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -1.583 3.599 1.869 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -2.090 4.279 0.583 0.00 0.00 -0.014 C ATOM 44 C LIG 1 -2.014 5.803 0.688 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -1.341 3.798 -0.672 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -0.915 2.341 -0.535 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 8 39 TORSDOF 9