REMARK Name = BDB007405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.328 -0.758 2.787 0.00 0.00 +0.106 C ATOM 2 N LIG 1 -0.221 -0.577 1.450 0.00 0.00 -0.290 NA ATOM 3 C LIG 1 -1.578 0.004 1.411 0.00 0.00 +0.077 C ATOM 4 C LIG 1 -1.486 1.219 0.452 0.00 0.00 +0.098 C ATOM 5 C LIG 1 -1.482 2.527 1.239 0.00 0.00 -0.006 A ATOM 6 C LIG 1 -2.569 3.309 0.840 0.00 0.00 +0.039 A ATOM 7 C LIG 1 -2.840 4.556 1.369 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -1.974 5.030 2.355 0.00 0.00 +0.078 A ATOM 9 C LIG 1 -0.886 4.252 2.780 0.00 0.00 +0.142 A ATOM 10 F LIG 1 -0.057 4.707 3.731 0.00 0.00 -0.204 F ATOM 11 CL LIG 1 -2.259 6.580 3.048 0.00 0.00 -0.081 Cl ATOM 12 N LIG 1 -3.295 2.651 -0.134 0.00 0.00 -0.284 N ATOM 13 H LIG 1 -4.108 3.013 -0.614 0.00 0.00 +0.155 HD ATOM 14 C LIG 1 -0.634 2.992 2.232 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -2.726 1.431 -0.462 0.00 0.00 +0.230 C ATOM 16 O LIG 1 -3.137 0.696 -1.346 0.00 0.00 -0.274 OA ATOM 17 C LIG 1 -0.249 0.909 -0.418 0.00 0.00 +0.066 C ATOM 18 C LIG 1 0.693 0.161 0.543 0.00 0.00 +0.152 C ENDROOT BRANCH 17 19 ATOM 19 C LIG 1 0.312 2.101 -1.186 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -0.143 2.328 -2.499 0.00 0.00 +0.024 A ATOM 21 C LIG 1 0.336 3.405 -3.245 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -0.236 3.656 -4.848 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 1.273 4.276 -2.702 0.00 0.00 +0.020 A ATOM 24 C LIG 1 1.732 4.070 -1.403 0.00 0.00 +0.002 A ATOM 25 C LIG 1 1.255 2.992 -0.651 0.00 0.00 +0.004 A ENDBRANCH 17 19 BRANCH 18 26 ATOM 26 C LIG 1 1.629 -0.842 -0.192 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.374 -0.290 -1.219 0.00 0.00 -0.314 N ATOM 28 H LIG 1 2.475 0.715 -1.253 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.749 -2.024 0.126 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.371 -1.073 -1.927 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 3.725 -0.417 -3.259 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 4.740 -1.211 -4.089 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 4.188 -2.468 -4.477 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 3.372 -2.291 -4.976 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 6.075 -1.456 -3.377 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 6.633 -0.236 -2.904 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 7.495 -0.460 -2.511 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 18 26 BRANCH 3 38 ATOM 38 C LIG 1 -2.571 -1.095 0.966 0.00 0.00 +0.020 C BRANCH 38 39 ATOM 39 C LIG 1 -2.650 -2.291 1.923 0.00 0.00 +0.007 C BRANCH 39 40 ATOM 40 C LIG 1 -3.720 -3.289 1.472 0.00 0.00 +0.042 C BRANCH 40 41 ATOM 41 C LIG 1 -3.812 -4.454 2.413 0.00 0.00 -0.010 A ATOM 42 S LIG 1 -4.974 -4.463 3.673 0.00 0.00 -0.102 S ATOM 43 C LIG 1 -4.457 -5.997 4.224 0.00 0.00 +0.045 A ATOM 44 C LIG 1 -3.420 -6.496 3.468 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -3.048 -5.604 2.421 0.00 0.00 +0.011 A ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 3 38 TORSDOF 12