REMARK Name = BDB009593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.785 -0.503 -0.116 0.00 0.00 -0.280 N ATOM 2 C LIG 1 -2.140 -1.409 0.994 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.678 -2.885 0.829 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -0.274 -2.953 0.218 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.200 -2.169 -1.086 0.00 0.00 +0.085 C ATOM 6 C LIG 1 -0.750 -0.748 -1.008 0.00 0.00 +0.220 C ATOM 7 O LIG 1 -0.387 0.093 -1.833 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.698 -0.858 2.353 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -2.608 -0.851 3.425 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -2.229 -0.371 4.682 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.935 0.101 4.882 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -0.470 0.691 6.429 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -0.017 0.096 3.837 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.397 -0.381 2.580 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.651 -3.804 0.087 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.489 -3.366 -0.950 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -4.350 -4.259 -1.593 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -5.374 -3.700 -2.858 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -4.388 -5.600 -1.222 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -3.557 -6.054 -0.202 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.695 -5.165 0.444 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -2.526 0.784 -0.217 0.00 0.00 +0.185 C BRANCH 22 23 ATOM 23 C LIG 1 -3.115 0.970 -1.635 0.00 0.00 +0.328 C ATOM 24 O LIG 1 -3.554 0.043 -2.311 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.161 2.280 -2.004 0.00 0.00 -0.464 OA BRANCH 25 27 ATOM 26 C LIG 1 -2.538 2.401 -4.339 0.00 0.00 +0.048 C ATOM 27 C LIG 1 -3.657 2.541 -3.324 0.00 0.00 +0.229 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 28 ATOM 28 C LIG 1 -1.846 2.021 0.407 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -0.511 2.450 -0.175 0.00 0.00 +0.006 C ENDBRANCH 22 28 ENDBRANCH 1 22 BRANCH 5 30 ATOM 30 C LIG 1 1.198 -2.186 -1.722 0.00 0.00 +0.108 C BRANCH 30 31 ATOM 31 C LIG 1 2.241 -1.370 -0.978 0.00 0.00 +0.214 C ATOM 32 N LIG 1 3.384 -1.164 -1.720 0.00 0.00 -0.315 N ATOM 33 H LIG 1 3.388 -1.439 -2.693 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 2.098 -0.981 0.174 0.00 0.00 -0.276 OA BRANCH 32 35 ATOM 35 C LIG 1 4.520 -0.405 -1.226 0.00 0.00 +0.105 C BRANCH 35 36 ATOM 36 C LIG 1 4.489 1.056 -1.683 0.00 0.00 +0.034 C BRANCH 36 37 ATOM 37 C LIG 1 3.582 1.952 -0.830 0.00 0.00 +0.086 C BRANCH 37 38 ATOM 38 N LIG 1 4.089 2.111 0.540 0.00 0.00 -0.298 NA ATOM 39 C LIG 1 2.991 2.454 1.467 0.00 0.00 +0.112 C ATOM 40 C LIG 1 3.527 3.044 2.778 0.00 0.00 +0.175 C ATOM 41 O LIG 1 4.217 4.288 2.589 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 4.778 4.424 1.277 0.00 0.00 +0.175 C ATOM 43 C LIG 1 5.196 3.082 0.653 0.00 0.00 +0.112 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 13