REMARK Name = BDB059887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.365 -2.030 -0.245 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -1.676 -1.749 -1.423 0.00 0.00 -0.296 N ATOM 3 C LIG 1 -0.577 -2.643 -1.800 0.00 0.00 +0.130 C ATOM 4 C LIG 1 0.472 -1.936 -2.682 0.00 0.00 +0.090 C ATOM 5 C LIG 1 -0.186 -1.359 -3.953 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -1.702 -1.172 -3.835 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -2.142 -0.787 -2.427 0.00 0.00 +0.108 C ATOM 8 O LIG 1 -2.179 -3.044 0.423 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -5.286 0.756 1.188 0.00 0.00 +0.034 A ATOM 10 C LIG 1 -3.962 1.167 0.970 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -3.003 0.266 0.500 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -3.369 -1.055 0.235 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -4.675 -1.483 0.471 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -5.633 -0.575 0.936 0.00 0.00 +0.024 A BRANCH 9 16 ATOM 15 C LIG 1 -7.521 1.558 1.965 0.00 0.00 +0.241 C ATOM 16 N LIG 1 -6.191 1.731 1.657 0.00 0.00 -0.282 N ATOM 17 H LIG 1 -5.801 2.647 1.828 0.00 0.00 +0.155 HD ATOM 18 O LIG 1 -8.168 0.518 1.938 0.00 0.00 -0.271 OA BRANCH 15 20 ATOM 19 C LIG 1 -7.943 4.037 2.002 0.00 0.00 +0.013 C ATOM 20 C LIG 1 -8.201 2.797 2.439 0.00 0.00 +0.060 C ENDBRANCH 15 20 ENDBRANCH 9 16 ENDBRANCH 1 12 BRANCH 4 21 ATOM 21 N LIG 1 1.106 -0.827 -1.952 0.00 0.00 -0.319 N ATOM 22 H LIG 1 0.424 -0.143 -1.635 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 2.016 -1.058 -0.973 0.00 0.00 +0.159 A ATOM 24 S LIG 1 3.235 -2.276 -1.027 0.00 0.00 -0.046 S ATOM 25 C LIG 1 3.818 -1.767 0.495 0.00 0.00 +0.067 A ATOM 26 C LIG 1 3.051 -0.718 0.951 0.00 0.00 +0.135 A ATOM 27 N LIG 1 2.044 -0.304 0.101 0.00 0.00 -0.232 NA BRANCH 25 28 ATOM 28 S LIG 1 5.177 -2.510 1.311 0.00 0.00 -0.112 S BRANCH 28 29 ATOM 29 C LIG 1 6.564 -1.852 0.338 0.00 0.00 +0.113 C BRANCH 29 30 ATOM 30 C LIG 1 6.813 -0.398 0.584 0.00 0.00 -0.001 A ATOM 31 C LIG 1 6.410 0.585 -0.294 0.00 0.00 +0.119 A ATOM 32 N LIG 1 6.622 1.901 -0.096 0.00 0.00 -0.232 NA ATOM 33 C LIG 1 7.255 2.265 1.048 0.00 0.00 +0.234 A ATOM 34 N LIG 1 7.690 1.366 1.967 0.00 0.00 -0.232 NA ATOM 35 C LIG 1 7.453 0.063 1.716 0.00 0.00 +0.119 A BRANCH 33 36 ATOM 36 C LIG 1 7.537 3.755 1.288 0.00 0.00 +0.452 C ATOM 37 F LIG 1 8.725 4.164 0.747 0.00 0.00 -0.163 F ATOM 38 F LIG 1 7.603 4.095 2.611 0.00 0.00 -0.163 F ATOM 39 F LIG 1 6.589 4.585 0.755 0.00 0.00 -0.163 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 23 ENDBRANCH 4 21 TORSDOF 9