REMARK Name = BDB041653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.674 -2.242 -0.383 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.671 -2.855 0.383 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.512 -2.232 0.827 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.946 -3.151 1.750 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -1.694 -4.256 1.850 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 0.278 -3.053 2.588 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -1.150 -0.874 0.309 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -2.441 -0.082 0.030 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.563 -4.176 0.810 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -3.447 -0.918 -0.800 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -4.090 -0.403 -1.722 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.188 -0.202 1.269 0.00 0.00 -0.036 A ATOM 13 C LIG 1 1.171 -0.080 0.914 0.00 0.00 +0.027 A ATOM 14 C LIG 1 2.101 0.546 1.759 0.00 0.00 +0.034 A ATOM 15 C LIG 1 1.660 1.068 2.973 0.00 0.00 +0.023 A ATOM 16 C LIG 1 0.317 0.965 3.339 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -0.600 0.335 2.497 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 3.437 0.610 1.311 0.00 0.00 -0.282 N ATOM 19 H LIG 1 3.618 0.195 0.409 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 4.520 1.129 1.983 0.00 0.00 +0.241 C ATOM 21 O LIG 1 4.551 1.571 3.125 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 5.802 1.063 1.224 0.00 0.00 +0.064 C ATOM 23 C LIG 1 5.924 1.156 -0.110 0.00 0.00 -0.007 C BRANCH 23 24 ATOM 24 C LIG 1 7.247 1.135 -0.823 0.00 0.00 +0.111 C BRANCH 24 25 ATOM 25 N LIG 1 7.380 2.271 -1.744 0.00 0.00 -0.305 NA ATOM 26 C LIG 1 8.526 2.063 -2.633 0.00 0.00 +0.104 C ATOM 27 C LIG 1 7.545 3.536 -1.020 0.00 0.00 +0.104 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 28 ATOM 28 C LIG 1 -3.024 -5.386 0.219 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -3.120 -6.542 1.008 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -3.538 -7.746 0.438 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -3.838 -7.809 -0.921 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -3.709 -6.672 -1.718 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -3.293 -5.463 -1.155 0.00 0.00 +0.028 A ENDBRANCH 9 28 BRANCH 8 34 ATOM 34 N LIG 1 -2.192 1.175 -0.687 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -2.127 1.118 -1.695 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -2.401 2.395 -0.086 0.00 0.00 +0.245 C ATOM 37 O LIG 1 -2.621 2.535 1.111 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -2.328 3.587 -0.970 0.00 0.00 +0.037 A ATOM 39 C LIG 1 -1.813 4.776 -0.437 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -1.726 5.934 -1.226 0.00 0.00 +0.056 A ATOM 41 C LIG 1 -2.186 5.886 -2.552 0.00 0.00 +0.012 A ATOM 42 C LIG 1 -2.716 4.706 -3.079 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -2.792 3.558 -2.290 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 -1.190 7.218 -0.642 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -2.151 7.936 0.001 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -0.195 7.019 0.266 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -0.668 8.054 -1.584 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 8 34 BRANCH 1 49 ATOM 48 C LIG 1 -6.091 -2.081 0.145 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -5.003 -2.790 -0.657 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 10