REMARK Name = BDB052272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.506 -1.498 0.464 0.00 0.00 +0.093 A ATOM 2 C LIG 1 -2.840 -1.195 0.047 0.00 0.00 +0.029 A ATOM 3 C LIG 1 -3.647 -2.055 0.785 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -5.047 -2.077 0.695 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -5.661 -1.196 -0.206 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -4.849 -0.325 -0.967 0.00 0.00 +0.069 A ATOM 7 N LIG 1 -2.783 -2.791 1.546 0.00 0.00 -0.276 N ATOM 8 H LIG 1 -3.016 -3.518 2.213 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 -3.454 -0.312 -0.862 0.00 0.00 +0.038 A ATOM 10 N LIG 1 -1.489 -2.505 1.349 0.00 0.00 -0.173 NA ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 -7.059 -1.107 -0.366 0.00 0.00 -0.328 N ATOM 12 C LIG 1 -7.703 -0.262 0.666 0.00 0.00 +0.105 C ATOM 13 C LIG 1 -8.827 -1.123 1.235 0.00 0.00 +0.020 C ATOM 14 C LIG 1 -9.183 -2.032 0.073 0.00 0.00 +0.020 C ATOM 15 C LIG 1 -7.812 -2.363 -0.506 0.00 0.00 +0.105 C ENDBRANCH 5 11 BRANCH 1 17 ATOM 16 C LIG 1 -0.125 0.404 -0.321 0.00 0.00 +0.010 C ATOM 17 C LIG 1 -0.289 -0.884 0.022 0.00 0.00 +0.031 C BRANCH 16 20 ATOM 18 C LIG 1 3.570 1.268 -0.471 0.00 0.00 +0.035 A ATOM 19 C LIG 1 2.357 0.691 -0.068 0.00 0.00 +0.031 A ATOM 20 C LIG 1 1.161 0.973 -0.745 0.00 0.00 -0.023 A ATOM 21 C LIG 1 1.186 1.861 -1.824 0.00 0.00 +0.008 A ATOM 22 C LIG 1 2.391 2.430 -2.238 0.00 0.00 +0.002 A ATOM 23 C LIG 1 3.579 2.129 -1.568 0.00 0.00 +0.023 A BRANCH 18 30 ATOM 24 C LIG 1 10.073 -1.130 0.827 0.00 0.00 +0.105 C ATOM 25 N LIG 1 9.311 -0.635 1.972 0.00 0.00 -0.302 NA ATOM 26 C LIG 1 7.951 -1.203 2.015 0.00 0.00 +0.103 C ATOM 27 C LIG 1 6.978 -0.657 0.951 0.00 0.00 +0.124 C ATOM 28 N LIG 1 6.959 0.812 0.897 0.00 0.00 -0.283 N ATOM 29 C LIG 1 5.967 1.510 0.195 0.00 0.00 +0.307 C ATOM 30 N LIG 1 4.728 0.912 0.252 0.00 0.00 -0.269 N ATOM 31 H LIG 1 4.580 0.330 1.062 0.00 0.00 +0.156 HD ATOM 32 O LIG 1 6.211 2.566 -0.382 0.00 0.00 -0.252 OA ATOM 33 C LIG 1 8.286 1.434 0.903 0.00 0.00 +0.124 C ATOM 34 C LIG 1 9.221 0.840 1.972 0.00 0.00 +0.103 C ENDBRANCH 18 30 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 6 35 ATOM 35 N LIG 1 -5.516 0.585 -1.860 0.00 0.00 -0.219 N ATOM 36 H LIG 1 -6.482 0.253 -1.988 0.00 0.00 +0.173 HD BRANCH 35 37 ATOM 37 S LIG 1 -5.606 2.197 -1.350 0.00 0.00 +0.040 S ATOM 38 O LIG 1 -6.978 2.613 -1.556 0.00 0.00 -0.155 OA ATOM 39 O LIG 1 -4.948 2.375 -0.074 0.00 0.00 -0.155 OA ATOM 40 C LIG 1 -4.618 2.981 -2.603 0.00 0.00 +0.218 C ENDBRANCH 35 37 ENDBRANCH 6 35 TORSDOF 6