REMARK Name = BDB006453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.639 1.022 1.277 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.599 0.571 -0.052 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -0.460 0.831 -0.847 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.112 0.517 -2.198 0.00 0.00 -0.022 A ATOM 5 C LIG 1 1.152 1.040 -2.432 0.00 0.00 +0.020 A ATOM 6 N LIG 1 1.585 1.637 -1.262 0.00 0.00 -0.339 N ATOM 7 C LIG 1 1.978 0.990 -3.673 0.00 0.00 +0.064 C ATOM 8 C LIG 1 -0.947 -0.230 -3.179 0.00 0.00 +0.046 C ATOM 9 C LIG 1 0.612 1.526 -0.282 0.00 0.00 +0.050 A ATOM 10 C LIG 1 0.591 1.962 1.054 0.00 0.00 +0.027 A ATOM 11 C LIG 1 -0.546 1.696 1.822 0.00 0.00 +0.015 A ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 -4.043 0.736 1.509 0.00 0.00 -0.305 N ATOM 13 H LIG 1 -4.100 0.986 0.533 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 -2.822 0.776 2.146 0.00 0.00 +0.245 C ATOM 15 O LIG 1 -2.681 0.656 3.357 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 -5.287 0.515 2.234 0.00 0.00 +0.104 C ATOM 17 C LIG 1 -5.702 1.760 3.029 0.00 0.00 +0.033 C BRANCH 16 19 ATOM 18 C LIG 1 -6.976 -1.191 1.336 0.00 0.00 +0.160 A ATOM 19 C LIG 1 -6.384 0.089 1.262 0.00 0.00 +0.017 A ATOM 20 C LIG 1 -6.813 0.983 0.256 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -7.804 0.623 -0.656 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -8.384 -0.636 -0.576 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -7.973 -1.531 0.410 0.00 0.00 +0.165 A ATOM 24 F LIG 1 -8.577 -2.728 0.434 0.00 0.00 -0.202 F BRANCH 18 26 ATOM 25 C LIG 1 -7.025 -3.326 2.422 0.00 0.00 +0.277 C ATOM 26 O LIG 1 -6.514 -2.002 2.340 0.00 0.00 -0.492 OA ENDBRANCH 18 26 ENDBRANCH 16 19 ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 6 27 ATOM 27 C LIG 1 2.863 2.331 -1.089 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 4.036 1.389 -0.951 0.00 0.00 -0.028 A ATOM 29 C LIG 1 4.032 0.341 -0.020 0.00 0.00 +0.006 A ATOM 30 C LIG 1 5.139 -0.504 0.108 0.00 0.00 +0.009 A ATOM 31 C LIG 1 6.286 -0.323 -0.678 0.00 0.00 -0.018 A ATOM 32 C LIG 1 6.290 0.737 -1.597 0.00 0.00 +0.009 A ATOM 33 C LIG 1 5.185 1.584 -1.729 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 7.449 -1.217 -0.543 0.00 0.00 -0.018 A ATOM 35 C LIG 1 8.734 -0.703 -0.305 0.00 0.00 +0.008 A ATOM 36 C LIG 1 9.838 -1.551 -0.176 0.00 0.00 +0.001 A ATOM 37 C LIG 1 9.674 -2.929 -0.284 0.00 0.00 +0.000 A ATOM 38 C LIG 1 8.408 -3.460 -0.521 0.00 0.00 +0.001 A ATOM 39 C LIG 1 7.306 -2.611 -0.648 0.00 0.00 +0.008 A ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 6 27 TORSDOF 7