REMARK Name = BDB036629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.026 2.442 0.526 0.00 0.00 -0.178 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.274 1.812 0.328 0.00 0.00 +0.191 A ATOM 3 C LIG 1 2.653 0.431 0.434 0.00 0.00 +0.068 A ATOM 4 C LIG 1 3.998 0.429 0.108 0.00 0.00 +0.171 A ATOM 5 C LIG 1 4.820 -0.696 0.073 0.00 0.00 +0.076 A ATOM 6 C LIG 1 4.231 -1.930 0.378 0.00 0.00 +0.078 A ATOM 7 C LIG 1 2.852 -1.984 0.699 0.00 0.00 +0.142 A ATOM 8 O LIG 1 4.391 1.687 -0.196 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 2.062 -0.821 0.711 0.00 0.00 +0.062 A ATOM 10 N LIG 1 3.316 2.535 -0.114 0.00 0.00 -0.060 NA BRANCH 7 11 ATOM 11 O LIG 1 2.373 -3.247 0.974 0.00 0.00 -0.493 OA ATOM 12 C LIG 1 1.027 -3.345 1.430 0.00 0.00 +0.277 C ENDBRANCH 7 11 BRANCH 6 13 ATOM 13 N LIG 1 4.955 -3.150 0.324 0.00 0.00 -0.297 N ATOM 14 H LIG 1 4.508 -3.854 0.915 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 6.104 -3.451 -0.322 0.00 0.00 +0.119 A ATOM 16 N LIG 1 6.531 -2.818 -1.461 0.00 0.00 -0.264 N ATOM 17 H LIG 1 6.069 -2.069 -1.959 0.00 0.00 +0.190 HD ATOM 18 N LIG 1 7.680 -3.307 -1.962 0.00 0.00 -0.177 NA ATOM 19 C LIG 1 7.974 -4.303 -1.125 0.00 0.00 +0.068 A ATOM 20 C LIG 1 7.020 -4.454 -0.100 0.00 0.00 +0.068 A BRANCH 19 21 ATOM 21 C LIG 1 9.216 -5.219 -1.288 0.00 0.00 +0.040 C ATOM 22 C LIG 1 10.438 -4.951 -0.445 0.00 0.00 +0.010 C ATOM 23 C LIG 1 10.473 -4.672 -1.919 0.00 0.00 +0.010 C ENDBRANCH 19 21 ENDBRANCH 13 15 ENDBRANCH 6 13 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 S LIG 1 -0.147 1.919 1.627 0.00 0.00 +0.083 S ATOM 25 O LIG 1 -0.591 3.124 2.308 0.00 0.00 -0.149 OA ATOM 26 O LIG 1 0.341 0.801 2.407 0.00 0.00 -0.149 OA BRANCH 24 27 ATOM 27 C LIG 1 -1.541 1.323 0.680 0.00 0.00 +0.191 A ATOM 28 C LIG 1 -1.418 0.812 -0.623 0.00 0.00 +0.151 A ATOM 29 C LIG 1 -2.578 0.431 -1.320 0.00 0.00 +0.053 A ATOM 30 C LIG 1 -3.850 0.508 -0.735 0.00 0.00 -0.020 A ATOM 31 C LIG 1 -3.950 0.983 0.576 0.00 0.00 +0.053 A ATOM 32 C LIG 1 -2.811 1.396 1.274 0.00 0.00 +0.151 A BRANCH 30 33 ATOM 33 C LIG 1 -5.074 0.078 -1.521 0.00 0.00 +0.110 C ATOM 34 N LIG 1 -6.010 -0.733 -0.754 0.00 0.00 -0.260 N ATOM 35 C LIG 1 -5.695 -2.007 -0.342 0.00 0.00 +0.404 C ATOM 36 O LIG 1 -4.614 -2.539 -0.556 0.00 0.00 -0.226 OA ATOM 37 C LIG 1 -7.355 -0.185 -0.793 0.00 0.00 +0.112 C ATOM 38 C LIG 1 -7.332 0.744 -1.996 0.00 0.00 +0.021 C ATOM 39 C LIG 1 -5.906 1.286 -1.979 0.00 0.00 +0.029 C BRANCH 35 40 ATOM 40 O LIG 1 -6.733 -2.587 0.312 0.00 0.00 -0.445 OA BRANCH 40 41 ATOM 41 C LIG 1 -6.627 -3.934 0.840 0.00 0.00 +0.107 C ATOM 42 C LIG 1 -6.481 -4.954 -0.293 0.00 0.00 +0.055 C ATOM 43 C LIG 1 -5.495 -4.055 1.866 0.00 0.00 +0.055 C ATOM 44 C LIG 1 -7.965 -4.176 1.553 0.00 0.00 +0.055 C ENDBRANCH 40 41 ENDBRANCH 35 40 ENDBRANCH 30 33 BRANCH 28 45 ATOM 45 O LIG 1 -0.174 0.717 -1.177 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 -0.007 -0.118 -2.319 0.00 0.00 +0.277 C ENDBRANCH 28 45 BRANCH 32 47 ATOM 47 O LIG 1 -2.956 1.756 2.588 0.00 0.00 -0.493 OA ATOM 48 C LIG 1 -3.663 2.988 2.732 0.00 0.00 +0.277 C ENDBRANCH 32 47 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 1 49 ATOM 49 C LIG 1 0.683 3.661 -0.252 0.00 0.00 +0.168 C BRANCH 49 53 ATOM 50 C LIG 1 2.707 7.389 0.678 0.00 0.00 +0.120 A ATOM 51 C LIG 1 2.485 7.010 -0.645 0.00 0.00 +0.046 A ATOM 52 C LIG 1 1.844 5.798 -0.932 0.00 0.00 +0.009 A ATOM 53 C LIG 1 1.421 4.939 0.096 0.00 0.00 -0.028 A ATOM 54 C LIG 1 1.643 5.334 1.420 0.00 0.00 +0.009 A ATOM 55 C LIG 1 2.283 6.545 1.704 0.00 0.00 +0.046 A BRANCH 50 57 ATOM 56 C LIG 1 3.831 9.396 0.085 0.00 0.00 +0.277 C ATOM 57 O LIG 1 3.310 8.543 1.095 0.00 0.00 -0.495 OA ENDBRANCH 50 57 ENDBRANCH 49 53 ENDBRANCH 1 49 TORSDOF 15