REMARK Name = BDB008030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.024 0.035 -0.747 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.118 1.384 0.011 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -1.154 0.391 0.215 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -1.436 -0.206 1.499 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -2.543 0.452 2.032 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -3.101 0.133 3.278 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -2.504 -0.897 4.007 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -1.395 -1.575 3.517 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -3.154 -1.329 5.542 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -0.853 -1.238 2.269 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -2.916 1.413 1.130 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -3.685 2.060 1.256 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 -2.316 2.266 -1.119 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -1.739 2.180 -2.193 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -3.259 3.199 -0.806 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 -2.543 5.315 -1.744 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -3.535 4.169 -1.828 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 0.274 -1.492 -0.780 0.00 0.00 +0.239 C ATOM 19 N LIG 1 -0.770 -2.251 -1.294 0.00 0.00 -0.309 N ATOM 20 H LIG 1 -1.660 -1.782 -1.415 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 1.324 -1.989 -0.386 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 -0.776 -3.720 -1.392 0.00 0.00 +0.026 C ATOM 23 C LIG 1 0.385 -4.224 -2.265 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -0.709 -4.362 0.002 0.00 0.00 +0.031 C ATOM 25 C LIG 1 -2.097 -4.143 -2.061 0.00 0.00 +0.031 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 26 ATOM 26 N LIG 1 1.124 0.944 -0.539 0.00 0.00 -0.282 N ATOM 27 C LIG 1 1.329 1.949 -1.472 0.00 0.00 +0.329 C ATOM 28 O LIG 1 2.033 2.942 -1.349 0.00 0.00 -0.279 OA BRANCH 26 29 ATOM 29 C LIG 1 1.853 0.946 0.747 0.00 0.00 +0.104 C ATOM 30 C LIG 1 1.495 2.152 1.631 0.00 0.00 +0.033 C BRANCH 29 31 ATOM 31 C LIG 1 3.366 0.760 0.584 0.00 0.00 -0.027 A ATOM 32 C LIG 1 3.923 -0.528 0.657 0.00 0.00 +0.007 A ATOM 33 C LIG 1 5.300 -0.734 0.517 0.00 0.00 +0.020 A ATOM 34 C LIG 1 6.142 0.351 0.302 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 7.835 0.101 0.129 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 5.619 1.637 0.229 0.00 0.00 +0.020 A ATOM 37 C LIG 1 4.242 1.838 0.370 0.00 0.00 +0.007 A ENDBRANCH 29 31 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9