REMARK Name = BDB028921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.631 -1.737 1.575 0.00 0.00 -0.322 N ATOM 2 C LIG 1 2.163 -0.656 2.224 0.00 0.00 +0.149 A ATOM 3 C LIG 1 3.343 -0.320 1.593 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.098 0.791 2.126 0.00 0.00 +0.261 A ATOM 5 N LIG 1 3.487 1.380 3.216 0.00 0.00 -0.313 N ATOM 6 H LIG 1 3.977 2.162 3.622 0.00 0.00 +0.170 HD ATOM 7 C LIG 1 2.289 0.945 3.744 0.00 0.00 +0.201 A ATOM 8 O LIG 1 5.173 1.188 1.689 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 3.533 -1.222 0.512 0.00 0.00 +0.014 A ATOM 10 N LIG 1 1.587 -0.051 3.294 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.454 -2.092 0.534 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 4.591 -1.300 -0.479 0.00 0.00 -0.013 A ATOM 13 C LIG 1 4.981 -0.156 -1.183 0.00 0.00 +0.025 A ATOM 14 C LIG 1 6.015 -0.219 -2.128 0.00 0.00 +0.080 A ATOM 15 C LIG 1 6.644 -1.443 -2.398 0.00 0.00 +0.147 A ATOM 16 C LIG 1 6.254 -2.585 -1.690 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 7.005 -4.116 -1.971 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 5.235 -2.515 -0.736 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 6.392 1.043 -2.809 0.00 0.00 +0.245 C ATOM 20 O LIG 1 5.581 1.927 -3.039 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 7.712 1.181 -3.155 0.00 0.00 -0.325 N ATOM 22 H LIG 1 7.963 2.121 -3.444 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 8.415 0.696 -2.604 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 7.621 -1.564 -3.355 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 7.619 -0.764 -3.916 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 0.408 -2.419 1.956 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -1.122 -0.529 1.975 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.449 -0.179 2.661 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.823 -1.745 1.382 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -1.476 -2.297 0.498 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -4.253 0.929 0.492 0.00 0.00 +0.123 A ATOM 32 N LIG 1 -4.344 2.076 1.200 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -3.400 2.353 2.128 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -2.330 1.527 2.410 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -1.206 1.994 3.630 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -2.214 0.335 1.695 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -3.190 0.051 0.731 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 38 C LIG 1 -6.352 2.684 -1.368 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -6.462 1.488 -0.421 0.00 0.00 +0.097 C ATOM 40 N LIG 1 -5.217 0.688 -0.474 0.00 0.00 -0.308 N ATOM 41 C LIG 1 -5.297 -0.589 -1.196 0.00 0.00 +0.135 C ATOM 42 C LIG 1 -6.275 -0.487 -2.378 0.00 0.00 +0.179 C ATOM 43 O LIG 1 -7.599 -0.060 -2.035 0.00 0.00 -0.376 OA ATOM 44 C LIG 1 -7.678 0.597 -0.765 0.00 0.00 +0.182 C ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7