REMARK Name = BDB006203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.749 -0.901 -0.869 0.00 0.00 -0.235 N ATOM 2 C LIG 1 0.871 -0.743 0.232 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.389 -0.927 -0.301 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.839 -0.998 0.030 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.414 -1.512 -1.245 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.440 -1.653 -2.265 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.585 -2.004 -3.426 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.193 -1.313 -1.617 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.079 -1.341 -1.978 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.819 -1.573 -1.480 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.741 -2.063 -0.529 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.349 -2.748 0.751 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.123 -1.980 -0.801 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.592 -1.471 -2.009 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.683 -1.043 -2.964 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.253 -0.419 -4.463 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.313 -1.096 -2.709 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 18 C LIG 1 5.056 0.760 -0.323 0.00 0.00 +0.039 A ATOM 19 C LIG 1 3.696 0.432 -0.235 0.00 0.00 +0.041 A ATOM 20 C LIG 1 3.154 -0.640 -0.965 0.00 0.00 +0.069 A ATOM 21 C LIG 1 3.998 -1.384 -1.822 0.00 0.00 -0.025 A ATOM 22 C LIG 1 3.538 -2.564 -2.642 0.00 0.00 +0.046 C ATOM 23 C LIG 1 5.354 -1.020 -1.927 0.00 0.00 +0.006 A ATOM 24 C LIG 1 5.882 0.038 -1.184 0.00 0.00 +0.013 A BRANCH 18 28 ATOM 25 C LIG 1 7.461 2.930 1.642 0.00 0.00 +0.128 C ATOM 26 N LIG 1 6.908 1.921 0.773 0.00 0.00 -0.314 N ATOM 27 H LIG 1 7.446 1.077 0.636 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 5.558 1.907 0.488 0.00 0.00 +0.244 C ATOM 29 O LIG 1 4.775 2.757 0.898 0.00 0.00 -0.270 OA ENDBRANCH 18 28 ENDBRANCH 1 20 BRANCH 4 30 ATOM 30 C LIG 1 -2.283 0.411 0.382 0.00 0.00 -0.022 A ATOM 31 C LIG 1 -2.226 1.476 -0.536 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -2.667 2.754 -0.183 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -3.176 3.006 1.097 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -3.250 1.947 2.012 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -2.809 0.668 1.659 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -3.675 4.379 1.475 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -3.099 5.380 0.753 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -3.445 4.684 2.783 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -5.018 4.509 1.293 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 40 ATOM 40 C LIG 1 1.309 -0.551 1.663 0.00 0.00 +0.032 C ATOM 41 C LIG 1 0.942 0.833 2.198 0.00 0.00 +0.014 C ATOM 42 C LIG 1 0.724 -1.639 2.570 0.00 0.00 +0.014 C ENDBRANCH 2 40 TORSDOF 6