REMARK Name = BDB036663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.555 3.631 1.956 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.714 4.342 1.250 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 4.199 2.291 -0.531 0.00 0.00 +0.142 A ATOM 4 C LIG 1 4.529 0.937 -0.245 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.773 0.219 0.695 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.719 0.894 1.304 0.00 0.00 +0.171 A ATOM 7 C LIG 1 2.375 2.207 1.051 0.00 0.00 +0.068 A ATOM 8 C LIG 1 1.254 2.433 1.893 0.00 0.00 +0.188 A ATOM 9 N LIG 1 0.951 1.342 2.600 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 1.868 0.377 2.227 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 3.125 2.935 0.108 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 4.829 4.283 -1.699 0.00 0.00 +0.277 C ATOM 13 O LIG 1 4.998 2.887 -1.484 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 5.655 0.378 -0.905 0.00 0.00 -0.297 N ATOM 15 H LIG 1 5.844 0.882 -1.774 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 6.395 -0.711 -0.599 0.00 0.00 +0.119 A ATOM 17 N LIG 1 6.567 -1.192 0.673 0.00 0.00 -0.264 N ATOM 18 H LIG 1 6.194 -0.810 1.533 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 7.365 -2.273 0.746 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 7.744 -2.453 -0.520 0.00 0.00 +0.068 A ATOM 21 C LIG 1 7.196 -1.498 -1.396 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 8.711 -3.582 -0.960 0.00 0.00 +0.040 C ATOM 23 C LIG 1 8.477 -4.986 -0.462 0.00 0.00 +0.010 C ATOM 24 C LIG 1 8.217 -4.651 -1.901 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -0.931 3.804 2.716 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -1.442 5.090 2.277 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -0.719 3.546 4.124 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.956 2.566 1.975 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.005 2.466 0.580 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.753 1.450 -0.032 0.00 0.00 +0.059 A ATOM 31 C LIG 1 -3.523 0.548 0.723 0.00 0.00 +0.026 A ATOM 32 C LIG 1 -3.504 0.707 2.121 0.00 0.00 +0.059 A ATOM 33 C LIG 1 -2.719 1.690 2.744 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -4.326 -0.509 0.077 0.00 0.00 +0.160 A ATOM 35 N LIG 1 -4.999 -1.365 0.870 0.00 0.00 -0.235 NA ATOM 36 C LIG 1 -5.721 -2.322 0.253 0.00 0.00 +0.119 A ATOM 37 C LIG 1 -5.803 -2.464 -1.116 0.00 0.00 +0.003 A ATOM 38 C LIG 1 -5.073 -1.539 -1.831 0.00 0.00 +0.119 A ATOM 39 N LIG 1 -4.335 -0.560 -1.270 0.00 0.00 -0.235 NA BRANCH 37 40 ATOM 40 C LIG 1 -6.611 -3.543 -1.772 0.00 0.00 +0.122 C BRANCH 40 41 ATOM 41 N LIG 1 -8.011 -3.234 -2.086 0.00 0.00 -0.304 NA ATOM 42 C LIG 1 -8.174 -2.166 -3.067 0.00 0.00 +0.104 C ATOM 43 C LIG 1 -8.840 -3.002 -0.908 0.00 0.00 +0.104 C ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 31 34 BRANCH 29 44 ATOM 44 O LIG 1 -1.276 3.319 -0.212 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 -2.138 4.188 -0.954 0.00 0.00 +0.277 C ENDBRANCH 29 44 BRANCH 33 46 ATOM 46 O LIG 1 -2.823 1.831 4.100 0.00 0.00 -0.493 OA ATOM 47 C LIG 1 -2.167 0.764 4.789 0.00 0.00 +0.277 C ENDBRANCH 33 46 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 12