REMARK Name = BDB007145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.209 2.512 -3.605 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.441 1.538 -2.683 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.090 1.064 -1.442 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.833 0.168 -0.900 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.617 -0.469 0.334 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.571 -0.198 1.022 0.00 0.00 +0.015 A ATOM 7 C LIG 1 1.519 0.680 0.492 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.897 0.100 -1.783 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.280 1.325 -0.730 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.676 0.932 -2.863 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.653 1.090 -3.979 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 2.793 0.979 1.203 0.00 0.00 +0.245 C ATOM 13 N LIG 1 3.306 -0.041 1.978 0.00 0.00 -0.305 N ATOM 14 H LIG 1 2.948 -0.972 1.821 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.337 2.068 1.058 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 4.643 0.042 2.549 0.00 0.00 +0.100 C ATOM 17 C LIG 1 4.610 -0.427 4.005 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 5.612 -0.724 1.661 0.00 0.00 -0.027 A ATOM 19 C LIG 1 6.190 -0.059 0.562 0.00 0.00 +0.009 A ATOM 20 C LIG 1 7.074 -0.698 -0.326 0.00 0.00 -0.044 A ATOM 21 C LIG 1 7.352 -2.052 -0.094 0.00 0.00 +0.004 A ATOM 22 C LIG 1 6.781 -2.737 0.980 0.00 0.00 +0.001 A ATOM 23 C LIG 1 5.913 -2.078 1.850 0.00 0.00 +0.005 A BRANCH 20 24 ATOM 24 C LIG 1 7.664 0.034 -1.506 0.00 0.00 +0.019 C ATOM 25 C LIG 1 8.425 1.323 -1.296 0.00 0.00 +0.009 C ATOM 26 C LIG 1 9.163 0.082 -1.696 0.00 0.00 +0.009 C ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 -3.067 -0.766 -1.600 0.00 0.00 +0.158 C BRANCH 27 28 ATOM 28 C LIG 1 -4.191 -0.163 -0.777 0.00 0.00 -0.006 A ATOM 29 C LIG 1 -5.344 -0.931 -0.498 0.00 0.00 +0.087 A ATOM 30 CL LIG 1 -5.459 -2.561 -1.100 0.00 0.00 -0.079 Cl ATOM 31 C LIG 1 -6.414 -0.407 0.261 0.00 0.00 +0.140 A ATOM 32 C LIG 1 -6.329 0.904 0.731 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -5.200 1.676 0.462 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -4.144 1.151 -0.282 0.00 0.00 +0.007 A BRANCH 31 35 ATOM 35 O LIG 1 -7.486 -1.237 0.463 0.00 0.00 -0.476 OA BRANCH 35 36 ATOM 36 C LIG 1 -8.525 -0.860 1.367 0.00 0.00 +0.278 C ATOM 37 C LIG 1 -9.610 -0.106 0.604 0.00 0.00 +0.064 C BRANCH 36 38 ATOM 38 C LIG 1 -9.120 -2.133 1.967 0.00 0.00 +0.346 C ATOM 39 O LIG 1 -8.797 -3.289 1.751 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 -10.097 -1.875 2.868 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 -10.367 -2.768 3.172 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 10