REMARK Name = BDB063416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.501 0.172 -1.058 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -2.163 -0.335 0.061 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -3.542 -0.148 0.237 0.00 0.00 +0.013 A ATOM 4 C LIG 1 -4.304 0.561 -0.698 0.00 0.00 +0.017 A ATOM 5 C LIG 1 -3.649 1.071 -1.824 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -2.270 0.879 -1.996 0.00 0.00 +0.024 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -5.742 0.736 -0.471 0.00 0.00 +0.139 A ATOM 8 N LIG 1 -6.526 1.658 -1.128 0.00 0.00 -0.338 N ATOM 9 H LIG 1 -6.202 2.315 -1.820 0.00 0.00 +0.167 HD ATOM 10 C LIG 1 -7.815 1.559 -0.670 0.00 0.00 +0.067 A ATOM 11 C LIG 1 -7.767 0.550 0.286 0.00 0.00 +0.102 A ATOM 12 C LIG 1 -8.951 0.194 0.963 0.00 0.00 +0.064 A ATOM 13 C LIG 1 -10.137 0.879 0.641 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -10.148 1.889 -0.324 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -8.981 2.253 -1.003 0.00 0.00 +0.028 A ATOM 16 N LIG 1 -6.478 0.062 0.396 0.00 0.00 -0.227 NA BRANCH 12 17 ATOM 17 C LIG 1 -8.982 -0.872 1.991 0.00 0.00 +0.244 C ATOM 18 O LIG 1 -10.018 -1.168 2.576 0.00 0.00 -0.270 OA ATOM 19 N LIG 1 -7.811 -1.517 2.264 0.00 0.00 -0.325 N ATOM 20 H LIG 1 -6.952 -1.277 1.773 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 -7.803 -2.253 2.954 0.00 0.00 +0.145 HD ENDBRANCH 12 17 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 N LIG 1 -0.131 0.027 -1.290 0.00 0.00 -0.284 N ATOM 23 H LIG 1 0.234 0.401 -2.153 0.00 0.00 +0.155 HD BRANCH 22 26 ATOM 24 C LIG 1 3.181 -1.069 -0.604 0.00 0.00 +0.130 A ATOM 25 N LIG 1 2.107 -0.515 -1.207 0.00 0.00 -0.199 NA ATOM 26 C LIG 1 0.911 -0.584 -0.597 0.00 0.00 +0.221 A ATOM 27 N LIG 1 0.722 -1.185 0.583 0.00 0.00 -0.223 NA ATOM 28 C LIG 1 1.792 -1.750 1.160 0.00 0.00 +0.118 A ATOM 29 C LIG 1 3.046 -1.724 0.607 0.00 0.00 +0.064 A BRANCH 24 31 ATOM 30 C LIG 1 4.429 -0.396 -2.555 0.00 0.00 +0.137 C ATOM 31 N LIG 1 4.458 -1.028 -1.230 0.00 0.00 -0.288 N BRANCH 31 32 ATOM 32 C LIG 1 5.690 -0.808 -0.562 0.00 0.00 +0.035 A ATOM 33 C LIG 1 5.792 0.050 0.546 0.00 0.00 +0.025 A ATOM 34 C LIG 1 7.014 0.246 1.194 0.00 0.00 +0.029 A ATOM 35 C LIG 1 8.153 -0.412 0.726 0.00 0.00 +0.088 A ATOM 36 C LIG 1 8.076 -1.279 -0.364 0.00 0.00 +0.029 A ATOM 37 C LIG 1 6.849 -1.467 -1.005 0.00 0.00 +0.025 A BRANCH 35 38 ATOM 38 S LIG 1 9.705 -0.180 1.560 0.00 0.00 -0.006 S ATOM 39 O LIG 1 10.534 -1.334 1.270 0.00 0.00 -0.170 OA ATOM 40 O LIG 1 9.411 0.200 2.929 0.00 0.00 -0.170 OA ATOM 41 C LIG 1 10.404 1.225 0.733 0.00 0.00 +0.200 C ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 24 31 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 7