REMARK Name = BDB008138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.612 0.252 -0.061 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.566 0.565 1.062 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.257 0.121 1.105 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.056 -0.674 1.701 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.992 1.267 0.145 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.432 0.114 2.256 0.00 0.00 +0.165 C BRANCH 6 9 ATOM 7 C LIG 1 -5.668 1.751 3.349 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -4.335 1.071 3.498 0.00 0.00 +0.211 C ATOM 9 N LIG 1 -3.634 0.939 2.328 0.00 0.00 -0.304 N ATOM 10 H LIG 1 -4.147 1.007 1.452 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -3.920 0.670 4.582 0.00 0.00 -0.276 OA ENDBRANCH 6 9 BRANCH 6 12 ATOM 12 C LIG 1 -2.762 -1.385 2.170 0.00 0.00 +0.088 C BRANCH 12 13 ATOM 13 C LIG 1 -3.483 -1.761 0.918 0.00 0.00 +0.061 A ATOM 14 N LIG 1 -4.732 -1.252 0.639 0.00 0.00 -0.241 NA ATOM 15 C LIG 1 -5.067 -1.760 -0.525 0.00 0.00 +0.196 A ATOM 16 N LIG 1 -4.088 -2.577 -1.013 0.00 0.00 -0.351 N ATOM 17 H LIG 1 -4.117 -3.076 -1.891 0.00 0.00 +0.166 HD ATOM 18 C LIG 1 -3.070 -2.591 -0.102 0.00 0.00 +0.107 A ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 0.699 -1.135 -0.731 0.00 0.00 +0.234 C ATOM 20 N LIG 1 1.155 -1.117 -2.025 0.00 0.00 -0.303 N ATOM 21 H LIG 1 1.381 -0.238 -2.484 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 0.436 -2.178 -0.131 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 1.378 -2.329 -2.801 0.00 0.00 +0.156 C ATOM 24 C LIG 1 0.074 -2.860 -3.384 0.00 0.00 +0.038 C BRANCH 23 25 ATOM 25 C LIG 1 2.378 -1.984 -3.917 0.00 0.00 +0.231 C ATOM 26 O LIG 1 2.743 -0.835 -4.159 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 2.846 -3.033 -4.655 0.00 0.00 -0.328 N ATOM 28 H LIG 1 3.566 -2.823 -5.336 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 2.763 -3.991 -4.342 0.00 0.00 +0.145 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 1 19 BRANCH 1 30 ATOM 30 C LIG 1 2.015 0.722 0.345 0.00 0.00 +0.033 C BRANCH 30 31 ATOM 31 C LIG 1 2.013 2.176 0.834 0.00 0.00 +0.023 C BRANCH 31 32 ATOM 32 C LIG 1 3.389 2.651 1.302 0.00 0.00 +0.115 C BRANCH 32 33 ATOM 33 N LIG 1 4.288 2.841 0.177 0.00 0.00 -0.356 N ATOM 34 H LIG 1 4.268 2.085 -0.497 0.00 0.00 +0.162 HD BRANCH 33 35 ATOM 35 C LIG 1 5.541 3.329 0.304 0.00 0.00 +0.188 C ATOM 36 N LIG 1 6.076 3.922 1.303 0.00 0.00 -0.269 NA ATOM 37 H LIG 1 5.397 4.002 2.060 0.00 0.00 +0.190 HD BRANCH 35 38 ATOM 38 N LIG 1 6.261 3.136 -0.818 0.00 0.00 -0.370 N ATOM 39 H LIG 1 5.774 3.459 -1.645 0.00 0.00 +0.159 HD ATOM 40 H LIG 1 7.144 3.629 -0.725 0.00 0.00 +0.159 HD ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 14