REMARK Name = BDB051129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.532 0.274 -1.181 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.827 0.710 -0.617 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.995 0.605 -1.611 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.444 0.511 -0.119 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.691 0.500 1.087 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.986 0.823 0.269 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.413 -0.574 0.814 0.00 0.00 +0.137 C BRANCH 7 8 ATOM 8 O LIG 1 -3.367 -0.398 1.864 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 -2.901 0.025 2.608 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -3.023 -1.482 -0.263 0.00 0.00 +0.064 C BRANCH 10 11 ATOM 11 C LIG 1 -2.971 -2.980 0.078 0.00 0.00 +0.120 C BRANCH 11 13 ATOM 12 C LIG 1 -3.542 -4.938 1.575 0.00 0.00 +0.010 C ATOM 13 C LIG 1 -3.746 -3.436 1.335 0.00 0.00 +0.011 C ATOM 14 C LIG 1 -5.247 -3.140 1.276 0.00 0.00 +0.010 C ENDBRANCH 11 13 BRANCH 11 15 ATOM 15 O LIG 1 -3.419 -3.698 -1.077 0.00 0.00 -0.391 OA ATOM 16 H LIG 1 -4.359 -3.490 -1.213 0.00 0.00 +0.210 HD ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -3.142 1.568 -0.433 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -2.832 3.046 -0.771 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -2.763 3.946 0.481 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -4.044 4.743 0.705 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -4.362 5.657 -0.478 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -3.914 5.085 -1.823 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -3.863 3.563 -1.797 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 2.828 0.467 -0.538 0.00 0.00 -0.298 N ATOM 25 H LIG 1 2.822 0.460 0.475 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 4.002 0.454 -1.243 0.00 0.00 +0.261 C ATOM 27 O LIG 1 4.020 0.507 -2.469 0.00 0.00 -0.269 OA BRANCH 26 28 ATOM 28 C LIG 1 5.191 0.325 -0.434 0.00 0.00 +0.103 A ATOM 29 N LIG 1 5.256 -0.277 0.805 0.00 0.00 -0.351 N ATOM 30 H LIG 1 4.478 -0.720 1.275 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 6.544 -0.262 1.291 0.00 0.00 +0.047 A ATOM 32 C LIG 1 7.339 0.351 0.325 0.00 0.00 +0.002 A ATOM 33 C LIG 1 8.719 0.492 0.567 0.00 0.00 +0.030 A ATOM 34 C LIG 1 9.244 0.011 1.770 0.00 0.00 +0.042 A ATOM 35 C LIG 1 8.430 -0.602 2.720 0.00 0.00 +0.022 A ATOM 36 CL LIG 1 10.931 0.177 2.079 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 7.058 -0.753 2.497 0.00 0.00 +0.027 A ATOM 38 C LIG 1 6.484 0.699 -0.756 0.00 0.00 +0.041 A ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 39 ATOM 39 C LIG 1 1.377 -1.126 -1.817 0.00 0.00 +0.086 C BRANCH 39 40 ATOM 40 C LIG 1 1.980 -2.218 -0.991 0.00 0.00 +0.038 A ATOM 41 N LIG 1 3.128 -2.877 -1.361 0.00 0.00 -0.348 N ATOM 42 H LIG 1 3.668 -2.721 -2.203 0.00 0.00 +0.166 HD ATOM 43 C LIG 1 3.447 -3.744 -0.356 0.00 0.00 +0.196 A ATOM 44 N LIG 1 2.574 -3.687 0.624 0.00 0.00 -0.244 NA ATOM 45 C LIG 1 1.644 -2.760 0.231 0.00 0.00 +0.133 A ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 14