REMARK Name = BDB037729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.090 2.262 0.100 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.034 1.454 -0.109 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.011 0.153 -0.561 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.340 -0.135 -0.975 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.136 0.924 -0.728 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.238 -0.657 -0.611 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.412 0.312 -0.897 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.384 1.733 0.069 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.352 1.722 -0.229 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.384 2.404 -0.149 0.00 0.00 -0.273 OA ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -3.045 2.534 1.040 0.00 0.00 +0.067 A ATOM 12 C LIG 1 -2.442 2.802 2.276 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -3.127 3.549 3.237 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -4.417 4.012 2.977 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -5.032 3.719 1.760 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.355 2.971 0.796 0.00 0.00 +0.028 A ENDBRANCH 8 11 BRANCH 4 17 ATOM 17 C LIG 1 -2.809 -1.347 -1.682 0.00 0.00 +0.268 C ATOM 18 N LIG 1 -4.144 -1.751 -1.546 0.00 0.00 -0.284 N ATOM 19 C LIG 1 -5.065 -1.201 -0.560 0.00 0.00 +0.133 C ATOM 20 O LIG 1 -2.027 -1.985 -2.387 0.00 0.00 -0.268 OA BRANCH 18 21 ATOM 21 C LIG 1 -4.681 -2.768 -2.467 0.00 0.00 +0.176 C ATOM 22 C LIG 1 -4.102 -4.159 -2.208 0.00 0.00 +0.044 C BRANCH 21 23 ATOM 23 C LIG 1 -4.559 -2.386 -3.895 0.00 0.00 +0.085 C ATOM 24 N LIG 1 -4.510 -2.092 -5.018 0.00 0.00 -0.195 NA ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 4 17 BRANCH 7 25 ATOM 25 N LIG 1 2.763 -0.264 -0.856 0.00 0.00 -0.299 N ATOM 26 H LIG 1 3.350 -0.066 -1.655 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.415 -0.504 0.336 0.00 0.00 +0.245 C ATOM 28 O LIG 1 2.920 -0.328 1.442 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 4.830 -0.955 0.225 0.00 0.00 +0.037 A ATOM 30 C LIG 1 5.712 -0.654 1.271 0.00 0.00 +0.025 A ATOM 31 C LIG 1 7.055 -1.060 1.216 0.00 0.00 +0.056 A ATOM 32 C LIG 1 7.494 -1.795 0.103 0.00 0.00 +0.012 A ATOM 33 C LIG 1 6.614 -2.110 -0.935 0.00 0.00 +0.001 A ATOM 34 C LIG 1 5.283 -1.694 -0.875 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 C LIG 1 7.995 -0.749 2.354 0.00 0.00 +0.417 C ATOM 36 F LIG 1 9.299 -0.679 1.963 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.951 -1.691 3.335 0.00 0.00 -0.166 F ATOM 38 F LIG 1 7.728 0.441 2.961 0.00 0.00 -0.166 F ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 7 25 BRANCH 6 39 ATOM 39 C LIG 1 0.383 -1.497 0.641 0.00 0.00 -0.001 C ATOM 40 C LIG 1 1.066 -2.844 0.601 0.00 0.00 +0.004 C ATOM 41 C LIG 1 -0.418 -2.769 0.808 0.00 0.00 +0.004 C ENDBRANCH 6 39 BRANCH 1 43 ATOM 42 C LIG 1 -0.013 4.460 -1.036 0.00 0.00 +0.025 C ATOM 43 C LIG 1 0.052 3.715 0.292 0.00 0.00 +0.112 C ENDBRANCH 1 43 TORSDOF 9