REMARK Name = BDB041816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.681 1.296 1.858 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -1.721 1.368 0.315 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -1.604 -0.018 -0.368 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -0.976 -0.136 -1.425 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.342 -1.090 0.182 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.827 -0.919 1.486 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.698 -1.714 2.234 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.577 -1.421 3.561 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.917 -0.262 3.591 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.459 0.118 2.321 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.893 0.065 2.638 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.579 0.105 2.146 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.283 1.174 2.444 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.203 2.204 3.268 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.506 2.170 3.769 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.351 1.111 3.446 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.822 -1.049 2.225 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.613 -0.200 0.767 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.374 -0.767 0.919 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.743 -0.774 0.126 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.446 -0.101 1.658 0.00 0.00 -0.271 OA BRANCH 18 24 ATOM 22 C LIG 1 4.150 1.708 -2.570 0.00 0.00 +0.035 C ATOM 23 C LIG 1 4.015 1.086 -1.217 0.00 0.00 -0.020 C ATOM 24 C LIG 1 4.904 0.262 -0.623 0.00 0.00 +0.024 C BRANCH 24 25 ATOM 25 C LIG 1 6.251 -0.153 -1.163 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 6.171 -1.196 -2.214 0.00 0.00 -0.294 NA ATOM 27 C LIG 1 5.767 -2.483 -1.625 0.00 0.00 +0.105 C BRANCH 26 28 ATOM 28 C LIG 1 7.517 -1.359 -2.816 0.00 0.00 +0.108 C ATOM 29 C LIG 1 7.462 -2.203 -4.105 0.00 0.00 +0.181 C ATOM 30 O LIG 1 8.183 -1.170 -4.836 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 7.827 -0.211 -3.800 0.00 0.00 +0.181 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -4.742 -2.586 1.810 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -5.272 -3.515 2.722 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -6.318 -4.359 2.339 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -6.846 -4.279 1.048 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.344 -3.343 0.147 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -5.303 -2.488 0.527 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -2.964 1.985 -0.173 0.00 0.00 -0.298 N ATOM 39 H LIG 1 -3.750 1.384 -0.385 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.041 3.342 -0.424 0.00 0.00 +0.265 C ATOM 41 O LIG 1 -2.074 4.083 -0.258 0.00 0.00 -0.268 OA BRANCH 40 42 ATOM 42 C LIG 1 -4.356 3.811 -0.913 0.00 0.00 +0.147 A ATOM 43 N LIG 1 -4.484 4.981 -1.567 0.00 0.00 -0.160 NA ATOM 44 N LIG 1 -5.804 5.082 -1.867 0.00 0.00 -0.178 N ATOM 45 C LIG 1 -6.524 4.008 -1.407 0.00 0.00 +0.118 A ATOM 46 C LIG 1 -5.623 3.169 -0.797 0.00 0.00 +0.054 A BRANCH 44 47 ATOM 47 C LIG 1 -6.339 6.237 -2.612 0.00 0.00 +0.506 C ATOM 48 F LIG 1 -6.163 7.407 -1.943 0.00 0.00 -0.149 F ATOM 49 F LIG 1 -5.759 6.368 -3.833 0.00 0.00 -0.149 F ATOM 50 F LIG 1 -7.681 6.112 -2.830 0.00 0.00 -0.149 F ENDBRANCH 44 47 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 51 ATOM 51 C LIG 1 -2.158 -2.404 -0.454 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -0.851 -3.068 -0.035 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 12