REMARK Name = BDB030390 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.947 -1.114 1.435 0.00 0.00 -0.004 A ATOM 2 C LIG 1 0.413 0.130 1.773 0.00 0.00 +0.164 A ATOM 3 F LIG 1 1.014 0.875 2.712 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -0.734 0.623 1.148 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -1.147 1.854 1.490 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -1.405 -0.108 0.156 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -0.870 -1.377 -0.173 0.00 0.00 +0.061 A ATOM 8 C LIG 1 0.296 -1.865 0.449 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -1.522 -2.206 -1.224 0.00 0.00 +0.246 C ATOM 10 N LIG 1 -1.582 -3.564 -0.971 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -1.354 -3.904 -0.045 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -1.986 -1.667 -2.223 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -2.225 -4.468 -1.871 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -1.417 -5.244 -2.874 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -2.053 -5.955 -1.716 0.00 0.00 +0.024 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 16 ATOM 16 N LIG 1 -2.595 0.335 -0.462 0.00 0.00 -0.309 N ATOM 17 H LIG 1 -2.715 -0.030 -1.417 0.00 0.00 +0.152 HD BRANCH 16 18 ATOM 18 C LIG 1 -3.648 1.177 -0.064 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.467 1.756 -1.042 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -4.246 1.475 -2.336 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -5.515 2.620 -0.720 0.00 0.00 +0.044 A ATOM 22 C LIG 1 -5.800 2.955 0.611 0.00 0.00 -0.041 A ATOM 23 C LIG 1 -4.976 2.370 1.590 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -3.923 1.501 1.263 0.00 0.00 +0.026 A BRANCH 22 25 ATOM 25 C LIG 1 -6.922 3.888 1.025 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -7.316 5.069 0.172 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -8.242 3.893 0.293 0.00 0.00 +0.009 C ENDBRANCH 22 25 ENDBRANCH 16 18 ENDBRANCH 6 16 BRANCH 1 28 ATOM 28 C LIG 1 2.214 -1.612 2.088 0.00 0.00 +0.076 C BRANCH 28 32 ATOM 29 C LIG 1 5.243 -0.106 0.318 0.00 0.00 +0.084 A ATOM 30 C LIG 1 4.125 -0.263 1.144 0.00 0.00 +0.149 A ATOM 31 F LIG 1 3.712 0.784 1.875 0.00 0.00 -0.203 F ATOM 32 C LIG 1 3.433 -1.475 1.211 0.00 0.00 -0.006 A ATOM 33 C LIG 1 3.888 -2.546 0.428 0.00 0.00 +0.007 A ATOM 34 C LIG 1 5.008 -2.398 -0.396 0.00 0.00 +0.002 A ATOM 35 C LIG 1 5.687 -1.179 -0.451 0.00 0.00 +0.027 A BRANCH 29 36 ATOM 36 N LIG 1 5.952 1.148 0.310 0.00 0.00 -0.204 N ATOM 37 H LIG 1 5.356 1.871 0.719 0.00 0.00 +0.175 HD BRANCH 36 38 ATOM 38 S LIG 1 7.374 1.133 1.224 0.00 0.00 +0.109 S ATOM 39 O LIG 1 6.995 1.324 2.601 0.00 0.00 -0.138 OA ATOM 40 O LIG 1 8.237 0.064 0.787 0.00 0.00 -0.138 OA BRANCH 38 42 ATOM 41 C LIG 1 8.397 2.702 -0.703 0.00 0.00 +0.129 C ATOM 42 N LIG 1 8.015 2.580 0.701 0.00 0.00 -0.180 NA ATOM 43 H LIG 1 7.583 3.392 1.135 0.00 0.00 +0.149 HD ENDBRANCH 38 42 ENDBRANCH 36 38 ENDBRANCH 29 36 ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 10