REMARK Name = BDB011999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.196 0.724 -0.075 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -1.298 0.854 -1.135 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -2.219 0.022 -1.127 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.355 2.006 -1.920 0.00 0.00 -0.262 N ATOM 5 C LIG 1 -0.231 2.551 -2.667 0.00 0.00 +0.058 A ATOM 6 C LIG 1 1.002 1.869 -2.832 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.941 2.317 -3.783 0.00 0.00 +0.025 A ATOM 8 C LIG 1 1.721 3.475 -4.519 0.00 0.00 +0.002 A ATOM 9 C LIG 1 0.565 4.209 -4.299 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.404 0.811 -1.965 0.00 0.00 -0.263 N ATOM 11 C LIG 1 1.971 -0.357 -2.481 0.00 0.00 +0.251 C ATOM 12 O LIG 1 2.075 -0.617 -3.679 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -0.394 3.751 -3.389 0.00 0.00 +0.025 A ATOM 14 C LIG 1 1.186 1.113 -0.549 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 2.427 -1.407 -1.548 0.00 0.00 +0.037 A ATOM 16 C LIG 1 3.533 -1.205 -0.722 0.00 0.00 +0.014 A ATOM 17 C LIG 1 3.944 -2.219 0.150 0.00 0.00 +0.012 A ATOM 18 C LIG 1 3.268 -3.446 0.171 0.00 0.00 +0.017 A ATOM 19 C LIG 1 2.197 -3.660 -0.708 0.00 0.00 +0.012 A ATOM 20 C LIG 1 1.778 -2.646 -1.570 0.00 0.00 +0.014 A BRANCH 18 21 ATOM 21 C LIG 1 3.655 -4.548 1.100 0.00 0.00 +0.160 C ATOM 22 O LIG 1 3.205 -5.681 0.927 0.00 0.00 -0.292 OA ATOM 23 C LIG 1 4.605 -4.250 2.232 0.00 0.00 +0.091 C ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 25 ATOM 24 C LIG 1 0.319 -0.973 1.663 0.00 0.00 +0.230 C ATOM 25 N LIG 1 -0.251 -0.648 0.451 0.00 0.00 -0.301 N ATOM 26 H LIG 1 -0.970 -1.252 0.057 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 1.004 -0.168 2.294 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -0.015 -2.394 2.173 0.00 0.00 +0.137 C ATOM 29 C LIG 1 -1.342 -2.319 2.929 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 0.954 -4.237 3.462 0.00 0.00 +0.101 C ATOM 31 N LIG 1 1.113 -2.870 2.997 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 1.232 -2.231 3.784 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 4 33 ATOM 33 C LIG 1 -2.720 2.403 -2.325 0.00 0.00 +0.173 C BRANCH 33 34 ATOM 34 C LIG 1 -3.288 3.347 -1.311 0.00 0.00 +0.109 A ATOM 35 C LIG 1 -3.980 3.040 -0.105 0.00 0.00 +0.046 A ATOM 36 C LIG 1 -4.232 4.281 0.454 0.00 0.00 +0.169 A ATOM 37 C LIG 1 -4.878 4.484 1.670 0.00 0.00 +0.065 A ATOM 38 C LIG 1 -5.284 3.327 2.342 0.00 0.00 +0.021 A ATOM 39 C LIG 1 -5.056 2.053 1.816 0.00 0.00 +0.016 A ATOM 40 BR LIG 1 -6.167 3.494 4.011 0.00 0.00 -0.050 Br ATOM 41 O LIG 1 -3.754 5.253 -0.367 0.00 0.00 -0.354 OA ATOM 42 C LIG 1 -4.406 1.891 0.584 0.00 0.00 +0.014 A ATOM 43 N LIG 1 -3.167 4.674 -1.478 0.00 0.00 -0.080 NA ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 7