REMARK Name = BDB050210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.149 -1.619 0.385 0.00 0.00 -0.271 N ATOM 2 C LIG 1 1.111 -3.017 0.502 0.00 0.00 +0.220 C ATOM 3 O LIG 1 2.094 -3.753 0.608 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.256 -3.679 0.447 0.00 0.00 +0.101 C ATOM 5 C LIG 1 -1.353 -2.818 1.057 0.00 0.00 +0.013 C ATOM 6 C LIG 1 -2.675 -3.572 1.203 0.00 0.00 +0.075 C ATOM 7 S LIG 1 -3.949 -3.234 -0.030 0.00 0.00 -0.139 S ATOM 8 C LIG 1 -3.935 -1.365 -0.073 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -5.278 -0.815 0.404 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -5.965 -0.277 -0.695 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -7.212 0.310 -0.611 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -7.812 0.366 0.643 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -7.156 -0.164 1.764 0.00 0.00 +0.016 A ATOM 14 N LIG 1 -5.226 -0.415 -1.855 0.00 0.00 -0.284 N ATOM 15 H LIG 1 -5.508 -0.116 -2.777 0.00 0.00 +0.155 HD ATOM 16 C LIG 1 -5.888 -0.757 1.650 0.00 0.00 +0.025 A ATOM 17 BR LIG 1 -5.110 -1.433 3.233 0.00 0.00 -0.050 Br ATOM 18 C LIG 1 -2.671 -0.695 0.570 0.00 0.00 +0.053 C ATOM 19 C LIG 1 -4.015 -1.039 -1.614 0.00 0.00 +0.238 C ATOM 20 O LIG 1 -3.182 -1.280 -2.476 0.00 0.00 -0.274 OA ATOM 21 C LIG 1 -1.379 -1.506 0.257 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -0.059 -0.797 0.597 0.00 0.00 +0.118 C ENDROOT BRANCH 18 23 ATOM 23 C LIG 1 -2.583 0.809 0.286 0.00 0.00 -0.042 A ATOM 24 C LIG 1 -2.099 1.323 -0.928 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -2.053 2.701 -1.156 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -2.492 3.581 -0.173 0.00 0.00 +0.018 A ATOM 27 BR LIG 1 -2.431 5.444 -0.482 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 -2.975 3.096 1.038 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -3.019 1.719 1.266 0.00 0.00 +0.005 A ENDBRANCH 18 23 BRANCH 1 33 ATOM 30 C LIG 1 4.909 0.523 -0.021 0.00 0.00 +0.030 A ATOM 31 C LIG 1 4.756 -0.813 -0.416 0.00 0.00 +0.025 A ATOM 32 C LIG 1 3.542 -1.513 -0.281 0.00 0.00 +0.025 A ATOM 33 C LIG 1 2.407 -0.913 0.266 0.00 0.00 +0.036 A ATOM 34 C LIG 1 2.541 0.424 0.655 0.00 0.00 +0.025 A ATOM 35 C LIG 1 3.759 1.116 0.516 0.00 0.00 +0.025 A BRANCH 30 36 ATOM 36 N LIG 1 6.111 1.209 -0.156 0.00 0.00 -0.330 N BRANCH 36 38 ATOM 37 C LIG 1 7.694 0.435 -1.888 0.00 0.00 +0.024 C ATOM 38 C LIG 1 7.373 0.497 -0.403 0.00 0.00 +0.102 C ENDBRANCH 36 38 BRANCH 36 39 ATOM 39 C LIG 1 6.197 2.670 -0.023 0.00 0.00 +0.102 C ATOM 40 C LIG 1 5.593 3.383 -1.225 0.00 0.00 +0.024 C ENDBRANCH 36 39 ENDBRANCH 30 36 ENDBRANCH 1 33 TORSDOF 5