REMARK Name = BDB016651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.130 -0.025 -1.119 0.00 0.00 +0.061 A ATOM 2 C LIG 1 4.959 -0.458 -1.788 0.00 0.00 +0.045 A ATOM 3 C LIG 1 3.777 0.073 -1.250 0.00 0.00 +0.097 A ATOM 4 C LIG 1 3.809 0.969 -0.127 0.00 0.00 +0.063 A ATOM 5 C LIG 1 2.514 1.329 0.141 0.00 0.00 +0.221 A ATOM 6 O LIG 1 2.013 2.156 1.053 0.00 0.00 -0.476 OA ATOM 7 C LIG 1 1.150 3.158 0.519 0.00 0.00 +0.232 C ATOM 8 C LIG 1 -0.273 2.641 0.507 0.00 0.00 +0.062 C ATOM 9 C LIG 1 -0.573 1.658 -0.641 0.00 0.00 +0.086 C ATOM 10 N LIG 1 -1.925 1.124 -0.328 0.00 0.00 -0.279 NA ATOM 11 C LIG 1 -1.782 -0.324 0.020 0.00 0.00 +0.135 C ATOM 12 C LIG 1 -2.669 -0.706 1.185 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -3.530 -1.736 0.802 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -4.450 -2.297 1.663 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -4.496 -1.787 2.960 0.00 0.00 +0.043 A ATOM 16 C LIG 1 -3.644 -0.745 3.365 0.00 0.00 +0.020 A ATOM 17 CL LIG 1 -5.624 -2.442 4.086 0.00 0.00 -0.083 Cl ATOM 18 N LIG 1 -3.323 -2.072 -0.527 0.00 0.00 -0.283 N ATOM 19 H LIG 1 -3.835 -2.770 -1.046 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -2.720 -0.194 2.472 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -0.265 -0.542 0.275 0.00 0.00 +0.082 C ATOM 22 C LIG 1 -2.330 -1.285 -1.102 0.00 0.00 +0.243 C ATOM 23 O LIG 1 -1.987 -1.338 -2.273 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 0.326 0.413 -0.774 0.00 0.00 +0.138 C ATOM 25 N LIG 1 1.759 0.588 -0.733 0.00 0.00 -0.227 N ATOM 26 C LIG 1 4.932 1.424 0.553 0.00 0.00 +0.016 A ATOM 27 N LIG 1 2.503 -0.110 -1.630 0.00 0.00 -0.168 NA ATOM 28 C LIG 1 6.109 0.877 0.002 0.00 0.00 +0.016 A ENDROOT BRANCH 21 29 ATOM 29 C LIG 1 0.206 -1.987 0.291 0.00 0.00 -0.003 A ATOM 30 C LIG 1 0.241 -2.678 1.514 0.00 0.00 +0.145 A ATOM 31 F LIG 1 -0.124 -2.035 2.635 0.00 0.00 -0.204 F ATOM 32 C LIG 1 0.646 -4.012 1.589 0.00 0.00 +0.076 A ATOM 33 CL LIG 1 0.672 -4.837 3.099 0.00 0.00 -0.081 Cl ATOM 34 C LIG 1 1.030 -4.686 0.434 0.00 0.00 +0.023 A ATOM 35 C LIG 1 1.005 -4.021 -0.790 0.00 0.00 +0.002 A ATOM 36 C LIG 1 0.596 -2.685 -0.862 0.00 0.00 +0.007 A ENDBRANCH 21 29 BRANCH 1 38 ATOM 37 O LIG 1 8.534 -0.189 -1.080 0.00 0.00 -0.245 OA ATOM 38 C LIG 1 7.464 -0.502 -1.568 0.00 0.00 +0.337 C BRANCH 38 39 ATOM 39 O LIG 1 7.395 -1.349 -2.609 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 8.331 -1.577 -2.791 0.00 0.00 +0.295 HD ENDBRANCH 38 39 ENDBRANCH 1 38 BRANCH 10 41 ATOM 41 C LIG 1 -2.957 1.450 -1.310 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -3.305 2.910 -1.215 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -4.736 3.365 -1.369 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -4.066 3.441 -0.025 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 10 41 TORSDOF 5