REMARK Name = BDB003329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.034 -0.012 -1.631 0.00 0.00 -0.283 N ATOM 2 C LIG 1 -0.661 -0.003 -1.268 0.00 0.00 +0.039 A ATOM 3 C LIG 1 0.301 0.694 -2.024 0.00 0.00 -0.025 A ATOM 4 C LIG 1 1.655 0.673 -1.645 0.00 0.00 +0.014 A ATOM 5 C LIG 1 2.091 -0.070 -0.541 0.00 0.00 -0.013 A ATOM 6 C LIG 1 1.160 -0.822 0.190 0.00 0.00 +0.027 A ATOM 7 C LIG 1 -0.093 1.508 -3.227 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -1.451 1.083 -3.757 0.00 0.00 +0.024 C ATOM 9 C LIG 1 -0.198 -0.770 -0.182 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -2.438 1.018 -2.602 0.00 0.00 +0.113 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.028 -0.025 1.394 0.00 0.00 +0.128 A ATOM 12 N LIG 1 -3.022 0.227 0.533 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -3.115 -0.278 -0.728 0.00 0.00 +0.153 A ATOM 14 C LIG 1 -4.223 -1.041 -1.184 0.00 0.00 +0.111 A ATOM 15 C LIG 1 -5.244 -1.278 -0.239 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -6.357 -2.041 -0.621 0.00 0.00 +0.011 A ATOM 17 C LIG 1 -6.445 -2.548 -1.909 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -5.413 -2.273 -2.780 0.00 0.00 +0.111 A ATOM 19 N LIG 1 -4.330 -1.539 -2.447 0.00 0.00 -0.252 NA ATOM 20 C LIG 1 -5.147 -0.767 1.059 0.00 0.00 +0.043 A BRANCH 11 24 ATOM 21 C LIG 1 -4.984 1.806 4.566 0.00 0.00 +0.128 C ATOM 22 N LIG 1 -5.044 1.103 3.308 0.00 0.00 -0.313 N ATOM 23 H LIG 1 -5.804 1.330 2.681 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 -3.888 0.555 2.768 0.00 0.00 +0.262 C ATOM 25 O LIG 1 -2.814 0.549 3.357 0.00 0.00 -0.269 OA ENDBRANCH 11 24 ENDBRANCH 1 13 BRANCH 5 26 ATOM 26 C LIG 1 3.523 -0.052 -0.215 0.00 0.00 -0.041 C ATOM 27 C LIG 1 3.992 0.925 0.827 0.00 0.00 +0.054 C ATOM 28 C LIG 1 5.500 1.165 0.729 0.00 0.00 +0.113 C ATOM 29 N LIG 1 6.240 -0.088 0.552 0.00 0.00 -0.298 N ATOM 30 C LIG 1 7.503 -0.318 1.085 0.00 0.00 +0.213 C ATOM 31 O LIG 1 8.236 -1.223 0.686 0.00 0.00 -0.276 OA ATOM 32 C LIG 1 7.959 0.587 2.201 0.00 0.00 +0.109 C ATOM 33 C LIG 1 5.857 -0.917 -0.586 0.00 0.00 +0.135 C ATOM 34 C LIG 1 4.382 -0.865 -0.854 0.00 0.00 -0.004 C ENDBRANCH 5 26 BRANCH 6 35 ATOM 35 C LIG 1 1.573 -1.673 1.364 0.00 0.00 +0.372 C ATOM 36 F LIG 1 0.604 -2.543 1.777 0.00 0.00 -0.204 F ATOM 37 F LIG 1 1.897 -0.939 2.464 0.00 0.00 -0.204 F ENDBRANCH 6 35 TORSDOF 4