REMARK Name = BDB008191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.532 -0.578 -0.631 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.107 -0.922 1.339 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.742 -0.226 1.722 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -0.202 -1.083 -0.034 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.713 -1.472 -0.743 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.170 -1.060 2.043 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 2.237 -0.076 1.470 0.00 0.00 +0.234 C ATOM 8 N LIG 1 3.546 -0.333 1.831 0.00 0.00 -0.303 N ATOM 9 H LIG 1 3.738 -1.284 2.113 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 1.893 0.928 0.846 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 4.697 0.260 1.141 0.00 0.00 +0.134 C BRANCH 11 12 ATOM 12 C LIG 1 4.758 1.787 1.086 0.00 0.00 -0.023 A ATOM 13 C LIG 1 5.391 2.466 0.026 0.00 0.00 +0.006 A ATOM 14 C LIG 1 5.481 3.862 0.018 0.00 0.00 +0.000 A ATOM 15 C LIG 1 4.957 4.605 1.070 0.00 0.00 +0.000 A ATOM 16 C LIG 1 4.367 3.951 2.147 0.00 0.00 +0.000 A ATOM 17 C LIG 1 4.279 2.557 2.159 0.00 0.00 +0.006 A ENDBRANCH 11 12 BRANCH 11 18 ATOM 18 C LIG 1 4.939 -0.518 -0.150 0.00 0.00 -0.023 A ATOM 19 C LIG 1 4.108 -0.357 -1.274 0.00 0.00 +0.006 A ATOM 20 C LIG 1 4.302 -1.134 -2.419 0.00 0.00 +0.000 A ATOM 21 C LIG 1 5.323 -2.091 -2.456 0.00 0.00 +0.000 A ATOM 22 C LIG 1 6.149 -2.266 -1.350 0.00 0.00 +0.000 A ATOM 23 C LIG 1 5.958 -1.487 -0.204 0.00 0.00 +0.006 A ENDBRANCH 11 18 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 25 ATOM 24 C LIG 1 1.988 -3.362 1.132 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.568 -2.518 2.321 0.00 0.00 +0.028 C ENDBRANCH 6 25 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 N LIG 1 -2.622 -1.086 0.217 0.00 0.00 -0.302 N ATOM 27 H LIG 1 -2.353 -1.771 0.904 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 -3.933 -1.109 -0.239 0.00 0.00 +0.237 C ATOM 29 O LIG 1 -4.254 -0.441 -1.226 0.00 0.00 -0.273 OA BRANCH 28 30 ATOM 30 C LIG 1 -4.947 -2.023 0.611 0.00 0.00 +0.111 C ATOM 31 C LIG 1 -4.790 -2.024 2.167 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -4.082 -3.382 2.079 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -4.648 -3.554 0.664 0.00 0.00 +0.035 C BRANCH 30 34 ATOM 34 N LIG 1 -6.373 -1.718 0.232 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -6.755 -0.832 0.549 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -6.915 -2.196 -0.948 0.00 0.00 +0.211 C ATOM 37 O LIG 1 -6.395 -3.058 -1.643 0.00 0.00 -0.276 OA ATOM 38 C LIG 1 -8.218 -1.535 -1.315 0.00 0.00 +0.109 C ENDBRANCH 30 34 ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 1 39 ATOM 39 C LIG 1 -1.529 0.963 -0.707 0.00 0.00 +0.033 C BRANCH 39 40 ATOM 40 C LIG 1 -0.568 1.489 -1.787 0.00 0.00 +0.023 C BRANCH 40 41 ATOM 41 C LIG 1 -0.576 3.019 -1.867 0.00 0.00 +0.115 C BRANCH 41 42 ATOM 42 N LIG 1 -1.817 3.495 -2.455 0.00 0.00 -0.356 N ATOM 43 H LIG 1 -2.526 2.781 -2.581 0.00 0.00 +0.162 HD BRANCH 42 44 ATOM 44 C LIG 1 -2.291 4.752 -2.329 0.00 0.00 +0.188 C ATOM 45 N LIG 1 -3.525 5.070 -2.489 0.00 0.00 -0.269 NA ATOM 46 H LIG 1 -4.056 4.231 -2.726 0.00 0.00 +0.190 HD BRANCH 44 47 ATOM 47 N LIG 1 -1.397 5.707 -2.024 0.00 0.00 -0.370 N ATOM 48 H LIG 1 -0.557 5.650 -2.585 0.00 0.00 +0.159 HD ATOM 49 H LIG 1 -1.835 6.618 -2.115 0.00 0.00 +0.159 HD ENDBRANCH 44 47 ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 16