REMARK Name = BDB007631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.120 -1.244 2.498 0.00 0.00 +0.244 C ATOM 2 N LIG 1 -1.226 -1.467 2.369 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -1.657 -1.872 3.196 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.721 -1.601 3.506 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 2.757 -0.633 -0.123 0.00 0.00 -0.033 A ATOM 6 C LIG 1 2.013 -1.224 0.908 0.00 0.00 +0.018 A ATOM 7 C LIG 1 0.863 -0.595 1.396 0.00 0.00 +0.037 A ATOM 8 C LIG 1 0.464 0.645 0.888 0.00 0.00 +0.013 A ATOM 9 C LIG 1 1.195 1.236 -0.141 0.00 0.00 +0.001 A ATOM 10 C LIG 1 2.329 0.597 -0.648 0.00 0.00 +0.005 A BRANCH 5 11 ATOM 11 C LIG 1 3.998 -1.312 -0.664 0.00 0.00 +0.119 C BRANCH 11 15 ATOM 12 N LIG 1 7.754 0.760 -0.298 0.00 0.00 -0.290 NA ATOM 13 C LIG 1 6.863 0.710 0.888 0.00 0.00 +0.100 C ATOM 14 C LIG 1 5.655 -0.265 0.803 0.00 0.00 +0.100 C ATOM 15 N LIG 1 5.197 -0.470 -0.581 0.00 0.00 -0.296 NA ATOM 16 C LIG 1 6.295 -1.037 -1.390 0.00 0.00 +0.100 C ATOM 17 C LIG 1 7.710 -0.541 -0.988 0.00 0.00 +0.100 C BRANCH 12 18 ATOM 18 C LIG 1 7.367 1.854 -1.219 0.00 0.00 +0.205 C BRANCH 18 20 ATOM 19 O LIG 1 8.261 3.522 0.392 0.00 0.00 -0.250 OA ATOM 20 C LIG 1 7.751 3.230 -0.677 0.00 0.00 +0.319 C BRANCH 20 21 ATOM 21 O LIG 1 7.449 4.213 -1.558 0.00 0.00 -0.480 OA ATOM 22 H LIG 1 7.747 5.023 -1.092 0.00 0.00 +0.295 HD ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 11 15 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 2 23 ATOM 23 C LIG 1 -2.072 -1.284 1.196 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 -3.296 -2.212 1.252 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 -4.089 -1.914 2.405 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -4.321 -0.971 2.362 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -4.142 -2.230 -0.047 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 -5.052 -1.134 -0.402 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -6.339 -1.177 0.306 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -7.288 -0.061 -0.089 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -6.830 1.076 -0.778 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -7.728 2.099 -1.108 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -9.068 2.009 -0.733 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -9.522 0.894 -0.034 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.391 1.159 -1.217 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -8.637 -0.136 0.289 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -4.483 0.207 -0.427 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 11