REMARK Name = BDB008169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.111 -0.231 0.253 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.538 -0.520 0.710 0.00 0.00 +0.238 C ATOM 3 N LIG 1 1.441 -0.718 -0.098 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.543 -1.172 -1.002 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.467 0.088 1.779 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 3.873 -1.065 0.137 0.00 0.00 +0.189 C BRANCH 6 7 ATOM 7 C LIG 1 4.466 -0.127 -0.900 0.00 0.00 -0.018 A ATOM 8 C LIG 1 4.535 1.261 -0.691 0.00 0.00 +0.006 A ATOM 9 C LIG 1 5.097 2.098 -1.656 0.00 0.00 +0.000 A ATOM 10 C LIG 1 5.606 1.561 -2.836 0.00 0.00 +0.000 A ATOM 11 C LIG 1 5.560 0.185 -3.051 0.00 0.00 +0.000 A ATOM 12 C LIG 1 4.999 -0.655 -2.088 0.00 0.00 +0.006 A ENDBRANCH 6 7 BRANCH 6 15 ATOM 13 C LIG 1 5.678 -2.408 3.171 0.00 0.00 +0.109 C ATOM 14 C LIG 1 4.817 -2.432 1.937 0.00 0.00 +0.211 C ATOM 15 N LIG 1 4.816 -1.254 1.229 0.00 0.00 -0.301 N ATOM 16 H LIG 1 5.073 -0.415 1.731 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 4.175 -3.423 1.607 0.00 0.00 -0.276 OA ENDBRANCH 6 15 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -0.891 -1.115 -0.516 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -2.059 -1.394 0.160 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -2.312 -0.782 0.928 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -0.653 -1.535 -1.649 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -3.174 -2.077 -0.499 0.00 0.00 +0.161 C BRANCH 22 23 ATOM 23 C LIG 1 -4.159 -0.994 -0.986 0.00 0.00 +0.231 C ATOM 24 O LIG 1 -4.322 0.080 -0.409 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 -4.902 -1.306 -2.087 0.00 0.00 -0.328 N ATOM 26 H LIG 1 -4.584 -2.008 -2.744 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -5.476 -0.560 -2.461 0.00 0.00 +0.145 HD ENDBRANCH 22 23 BRANCH 22 28 ATOM 28 C LIG 1 -3.821 -3.115 0.445 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -4.539 -2.491 1.646 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -4.774 -4.053 -0.300 0.00 0.00 +0.009 C ENDBRANCH 22 28 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 31 ATOM 31 C LIG 1 -0.028 1.249 -0.130 0.00 0.00 +0.033 C BRANCH 31 32 ATOM 32 C LIG 1 -1.341 1.872 0.342 0.00 0.00 +0.023 C BRANCH 32 33 ATOM 33 C LIG 1 -1.394 3.371 0.051 0.00 0.00 +0.115 C BRANCH 33 34 ATOM 34 N LIG 1 -2.685 3.894 0.461 0.00 0.00 -0.356 N ATOM 35 H LIG 1 -3.459 3.299 0.175 0.00 0.00 +0.162 HD BRANCH 34 36 ATOM 36 C LIG 1 -3.019 5.200 0.381 0.00 0.00 +0.188 C ATOM 37 N LIG 1 -2.254 6.213 0.218 0.00 0.00 -0.269 NA ATOM 38 H LIG 1 -1.286 5.902 0.152 0.00 0.00 +0.190 HD BRANCH 36 39 ATOM 39 N LIG 1 -4.345 5.383 0.517 0.00 0.00 -0.370 N ATOM 40 H LIG 1 -4.534 6.377 0.601 0.00 0.00 +0.159 HD ATOM 41 H LIG 1 -4.724 4.886 1.313 0.00 0.00 +0.159 HD ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 14