REMARK Name = BDB042177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.814 -1.865 1.003 0.00 0.00 +0.025 C ATOM 2 C LIG 1 -0.974 -0.697 0.013 0.00 0.00 +0.068 C ATOM 3 N LIG 1 -0.665 -1.025 -1.410 0.00 0.00 -0.290 NA ATOM 4 C LIG 1 -1.726 -1.892 -1.993 0.00 0.00 +0.068 C ATOM 5 C LIG 1 -1.550 -2.106 -3.506 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -3.155 -1.300 -1.770 0.00 0.00 +0.104 C ATOM 7 N LIG 1 -3.436 -0.991 -0.359 0.00 0.00 -0.289 NA ATOM 8 C LIG 1 -2.397 -0.077 0.139 0.00 0.00 +0.104 C ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 0.694 -1.560 -1.603 0.00 0.00 +0.123 C BRANCH 9 10 ATOM 10 C LIG 1 1.792 -0.592 -1.212 0.00 0.00 +0.002 A ATOM 11 C LIG 1 2.818 -0.997 -0.348 0.00 0.00 +0.133 A ATOM 12 F LIG 1 2.834 -2.235 0.163 0.00 0.00 -0.205 F ATOM 13 C LIG 1 3.822 -0.112 -0.019 0.00 0.00 +0.017 A ATOM 14 C LIG 1 4.983 -0.291 0.892 0.00 0.00 +0.147 C ATOM 15 N LIG 1 5.720 0.962 0.717 0.00 0.00 -0.282 N ATOM 16 C LIG 1 4.985 1.880 -0.026 0.00 0.00 +0.248 C ATOM 17 O LIG 1 5.225 3.055 -0.224 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 3.812 1.172 -0.547 0.00 0.00 +0.044 A ATOM 19 C LIG 1 2.828 1.620 -1.407 0.00 0.00 +0.014 A ATOM 20 C LIG 1 1.813 0.722 -1.744 0.00 0.00 +0.008 A BRANCH 15 21 ATOM 21 C LIG 1 6.842 1.357 1.576 0.00 0.00 +0.163 C ATOM 22 C LIG 1 7.411 0.180 2.384 0.00 0.00 +0.240 C ATOM 23 O LIG 1 6.826 -0.307 3.350 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 8.542 -0.423 1.887 0.00 0.00 -0.255 N ATOM 25 H LIG 1 8.852 -1.250 2.379 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 9.146 -0.195 0.677 0.00 0.00 +0.219 C ATOM 27 O LIG 1 9.995 -0.968 0.243 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 8.665 1.001 -0.108 0.00 0.00 +0.098 C ATOM 29 C LIG 1 7.990 2.016 0.802 0.00 0.00 +0.041 C ENDBRANCH 15 21 ENDBRANCH 9 10 ENDBRANCH 3 9 BRANCH 7 30 ATOM 30 C LIG 1 -4.836 -0.548 -0.126 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 -5.165 0.839 -0.698 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -5.784 0.948 -1.956 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -6.091 2.198 -2.498 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.785 3.359 -1.792 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.174 3.272 -0.543 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.866 2.023 -0.001 0.00 0.00 +0.005 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 -5.323 -0.780 1.323 0.00 0.00 -0.026 A ATOM 38 C LIG 1 -6.531 -0.214 1.776 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -7.006 -0.454 3.068 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.297 -1.286 3.929 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.122 -1.889 3.493 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -4.647 -1.648 2.200 0.00 0.00 +0.005 A ENDBRANCH 30 37 ENDBRANCH 7 30 TORSDOF 6