REMARK Name = BDB030359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.801 0.329 2.673 0.00 0.00 -0.004 A ATOM 2 C LIG 1 0.021 -0.187 3.709 0.00 0.00 +0.164 A ATOM 3 F LIG 1 0.316 0.139 4.977 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.053 -1.040 3.461 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -1.696 -1.554 4.523 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -1.417 -1.407 2.156 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -0.645 -0.870 1.090 0.00 0.00 +0.061 A ATOM 8 C LIG 1 0.449 -0.021 1.357 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -0.958 -1.261 -0.323 0.00 0.00 +0.246 C ATOM 10 N LIG 1 -0.629 -0.376 -1.336 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -0.210 0.532 -1.145 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -1.504 -2.345 -0.533 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -0.908 -0.676 -2.711 0.00 0.00 +0.076 C ATOM 14 C LIG 1 -0.708 0.357 -3.788 0.00 0.00 +0.008 C ATOM 15 C LIG 1 -1.679 0.460 -4.915 0.00 0.00 +0.009 C ATOM 16 C LIG 1 0.226 -0.816 -3.691 0.00 0.00 +0.027 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 17 ATOM 17 N LIG 1 -2.526 -2.240 1.884 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -2.455 -2.715 0.971 0.00 0.00 +0.152 HD BRANCH 17 19 ATOM 19 C LIG 1 -3.756 -2.480 2.524 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -4.464 -3.655 2.216 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -3.963 -4.505 1.301 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -5.671 -3.983 2.831 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -6.194 -3.122 3.788 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -7.989 -3.586 4.725 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -5.517 -1.950 4.120 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -4.305 -1.634 3.491 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 1 27 ATOM 27 C LIG 1 1.947 1.256 3.030 0.00 0.00 +0.076 C BRANCH 27 31 ATOM 28 C LIG 1 3.662 2.581 -0.065 0.00 0.00 +0.175 A ATOM 29 C LIG 1 2.827 2.522 1.045 0.00 0.00 +0.168 A ATOM 30 F LIG 1 1.835 3.413 1.189 0.00 0.00 -0.202 F ATOM 31 C LIG 1 2.966 1.466 1.942 0.00 0.00 -0.003 A ATOM 32 C LIG 1 3.997 0.545 1.720 0.00 0.00 +0.026 A ATOM 33 C LIG 1 4.798 0.698 0.595 0.00 0.00 +0.113 A ATOM 34 N LIG 1 4.630 1.676 -0.326 0.00 0.00 -0.236 NA BRANCH 28 35 ATOM 35 N LIG 1 3.363 3.465 -1.140 0.00 0.00 -0.187 N ATOM 36 H LIG 1 2.904 4.312 -0.802 0.00 0.00 +0.176 HD BRANCH 35 37 ATOM 37 S LIG 1 2.315 2.768 -2.256 0.00 0.00 +0.110 S ATOM 38 O LIG 1 1.898 3.814 -3.156 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 1.352 1.956 -1.543 0.00 0.00 -0.138 OA BRANCH 37 41 ATOM 40 C LIG 1 4.398 2.360 -3.888 0.00 0.00 +0.129 C ATOM 41 N LIG 1 3.360 1.737 -3.059 0.00 0.00 -0.180 NA ATOM 42 H LIG 1 3.737 1.048 -2.401 0.00 0.00 +0.149 HD ENDBRANCH 37 41 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 9