REMARK Name = BDB011544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.922 1.419 0.995 0.00 0.00 +0.175 C ATOM 2 C LIG 1 2.667 2.306 -0.261 0.00 0.00 +0.042 C ATOM 3 C LIG 1 3.893 2.337 -1.195 0.00 0.00 +0.025 C ATOM 4 C LIG 1 2.389 3.761 0.178 0.00 0.00 +0.025 C ATOM 5 S LIG 1 1.209 1.821 -1.297 0.00 0.00 -0.115 S ATOM 6 C LIG 1 1.118 0.058 -1.023 0.00 0.00 +0.030 A ATOM 7 C LIG 1 0.840 -0.533 0.227 0.00 0.00 +0.050 A ATOM 8 C LIG 1 0.680 -1.929 0.295 0.00 0.00 +0.024 A ATOM 9 C LIG 1 0.788 -2.723 -0.848 0.00 0.00 +0.002 A ATOM 10 C LIG 1 1.050 -2.135 -2.079 0.00 0.00 +0.001 A ATOM 11 N LIG 1 0.722 0.228 1.431 0.00 0.00 -0.264 N ATOM 12 C LIG 1 1.208 -0.752 -2.167 0.00 0.00 +0.016 A ATOM 13 C LIG 1 1.604 1.248 1.793 0.00 0.00 +0.242 C ATOM 14 O LIG 1 1.332 2.065 2.681 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 4.130 -0.627 1.728 0.00 0.00 +0.230 C ATOM 16 N LIG 1 3.579 0.136 0.717 0.00 0.00 -0.301 N ATOM 17 H LIG 1 4.038 -0.026 -0.176 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 3.966 -0.391 2.919 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 4.910 -1.847 1.179 0.00 0.00 +0.137 C ATOM 20 C LIG 1 5.770 -2.471 2.278 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 6.133 -2.505 -0.829 0.00 0.00 +0.101 C ATOM 22 N LIG 1 5.707 -1.390 0.008 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 6.534 -0.896 0.353 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 11 24 ATOM 24 C LIG 1 -0.503 0.064 2.225 0.00 0.00 +0.149 C BRANCH 24 25 ATOM 25 C LIG 1 -1.711 0.706 1.562 0.00 0.00 -0.021 A ATOM 26 C LIG 1 -2.695 -0.024 0.845 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -2.864 -1.405 0.552 0.00 0.00 +0.047 A ATOM 28 C LIG 1 -3.984 -1.548 -0.236 0.00 0.00 +0.126 A ATOM 29 N LIG 1 -4.564 -0.305 -0.395 0.00 0.00 -0.299 N ATOM 30 C LIG 1 -3.761 0.650 0.234 0.00 0.00 +0.055 A ATOM 31 C LIG 1 -3.856 2.054 0.270 0.00 0.00 +0.027 A ATOM 32 C LIG 1 -2.893 2.768 0.981 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -1.848 2.109 1.618 0.00 0.00 +0.006 A BRANCH 29 34 ATOM 34 C LIG 1 -5.748 -0.032 -1.136 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -6.840 0.638 -0.557 0.00 0.00 +0.076 A ATOM 36 C LIG 1 -7.969 0.906 -1.348 0.00 0.00 +0.021 A ATOM 37 C LIG 1 -8.015 0.501 -2.684 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -6.940 -0.185 -3.243 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -5.806 -0.455 -2.475 0.00 0.00 +0.027 A BRANCH 35 40 ATOM 40 C LIG 1 -6.905 0.981 0.837 0.00 0.00 +0.101 C ATOM 41 N LIG 1 -6.997 1.255 1.961 0.00 0.00 -0.191 NA ENDBRANCH 35 40 ENDBRANCH 29 34 BRANCH 28 42 ATOM 42 C LIG 1 -4.496 -2.778 -0.738 0.00 0.00 +0.118 C ATOM 43 N LIG 1 -4.903 -3.777 -1.162 0.00 0.00 -0.189 NA ENDBRANCH 28 42 ENDBRANCH 24 25 ENDBRANCH 11 24 TORSDOF 8