REMARK Name = BDB042136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -5.557 -0.431 -0.499 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -5.380 -0.598 0.870 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -6.177 -1.039 1.673 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -4.035 -0.112 1.183 0.00 0.00 +0.077 A ATOM 5 C LIG 1 -3.483 0.416 0.018 0.00 0.00 -0.015 A ATOM 6 C LIG 1 -2.208 0.957 0.029 0.00 0.00 +0.011 A ATOM 7 C LIG 1 -1.480 0.957 1.235 0.00 0.00 -0.030 A ATOM 8 C LIG 1 -2.062 0.417 2.405 0.00 0.00 +0.044 A ATOM 9 C LIG 1 -3.349 -0.119 2.376 0.00 0.00 +0.136 A ATOM 10 F LIG 1 -3.877 -0.630 3.494 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -4.457 0.305 -1.104 0.00 0.00 +0.144 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 -10.943 -0.816 -1.603 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -9.731 -0.783 -1.406 0.00 0.00 +0.219 C ATOM 14 N LIG 1 -9.114 0.370 -0.989 0.00 0.00 -0.255 N ATOM 15 H LIG 1 -9.720 1.162 -0.826 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 -7.764 0.614 -0.883 0.00 0.00 +0.240 C ATOM 17 O LIG 1 -7.355 1.754 -0.666 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 -6.839 -0.575 -1.183 0.00 0.00 +0.163 C ATOM 19 C LIG 1 -7.549 -1.897 -0.892 0.00 0.00 +0.041 C ATOM 20 C LIG 1 -8.836 -1.964 -1.700 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 7 21 ATOM 21 C LIG 1 -0.081 1.542 1.278 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 0.854 0.852 0.380 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 1.085 -0.547 0.808 0.00 0.00 +0.100 C ATOM 24 C LIG 1 2.445 -1.105 0.332 0.00 0.00 +0.100 C ATOM 25 N LIG 1 3.577 -0.380 0.935 0.00 0.00 -0.289 NA ATOM 26 C LIG 1 3.273 1.044 1.146 0.00 0.00 +0.100 C ATOM 27 C LIG 1 2.132 1.588 0.257 0.00 0.00 +0.100 C BRANCH 25 28 ATOM 28 C LIG 1 4.883 -0.701 0.310 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 C LIG 1 6.082 -0.523 1.261 0.00 0.00 -0.023 A ATOM 30 C LIG 1 5.922 -0.355 2.644 0.00 0.00 +0.025 A ATOM 31 C LIG 1 7.045 -0.246 3.451 0.00 0.00 +0.111 A ATOM 32 N LIG 1 8.311 -0.308 2.992 0.00 0.00 -0.263 NA ATOM 33 C LIG 1 8.458 -0.506 1.667 0.00 0.00 +0.111 A ATOM 34 C LIG 1 7.398 -0.629 0.781 0.00 0.00 +0.025 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 5.081 -0.088 -1.086 0.00 0.00 -0.026 A ATOM 36 C LIG 1 4.789 -0.852 -2.231 0.00 0.00 +0.005 A ATOM 37 C LIG 1 4.956 -0.322 -3.512 0.00 0.00 +0.000 A ATOM 38 C LIG 1 5.424 0.980 -3.673 0.00 0.00 +0.000 A ATOM 39 C LIG 1 5.728 1.750 -2.554 0.00 0.00 +0.000 A ATOM 40 C LIG 1 5.560 1.222 -1.272 0.00 0.00 +0.005 A ENDBRANCH 28 35 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 6