REMARK Name = BDB029621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.708 -0.471 -0.770 0.00 0.00 -0.326 N ATOM 2 C LIG 1 2.267 -1.694 -1.463 0.00 0.00 +0.120 C ATOM 3 C LIG 1 1.058 -1.413 -2.386 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.117 -0.790 -1.740 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.284 0.010 -0.559 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.709 0.604 -0.646 0.00 0.00 +0.120 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 6.672 0.130 0.369 0.00 0.00 +0.125 A ATOM 8 N LIG 1 5.876 1.221 0.224 0.00 0.00 -0.249 NA ATOM 9 C LIG 1 4.593 0.973 -0.151 0.00 0.00 +0.134 A ATOM 10 C LIG 1 4.028 -0.288 -0.397 0.00 0.00 +0.048 A ATOM 11 C LIG 1 4.908 -1.365 -0.221 0.00 0.00 +0.027 A ATOM 12 C LIG 1 6.237 -1.167 0.162 0.00 0.00 +0.035 A BRANCH 7 16 ATOM 13 C LIG 1 9.665 2.172 1.444 0.00 0.00 +0.128 C ATOM 14 N LIG 1 8.402 1.725 0.926 0.00 0.00 -0.313 N ATOM 15 H LIG 1 7.625 2.374 0.827 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 8.089 0.389 0.787 0.00 0.00 +0.262 C ATOM 17 O LIG 1 8.877 -0.528 0.989 0.00 0.00 -0.269 OA ENDBRANCH 7 16 ENDBRANCH 1 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.136 -1.793 -1.392 0.00 0.00 +0.119 C BRANCH 18 19 ATOM 19 C LIG 1 -2.442 -1.179 -0.929 0.00 0.00 -0.031 A ATOM 20 C LIG 1 -2.934 -1.432 0.359 0.00 0.00 +0.031 A ATOM 21 C LIG 1 -4.140 -0.861 0.769 0.00 0.00 +0.050 A ATOM 22 C LIG 1 -4.876 -0.030 -0.096 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -6.124 0.531 0.406 0.00 0.00 -0.030 A ATOM 24 C LIG 1 -7.068 1.429 -0.313 0.00 0.00 +0.036 C ATOM 25 C LIG 1 -7.985 1.914 0.819 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -7.846 0.904 1.964 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -6.553 0.252 1.641 0.00 0.00 +0.021 A ATOM 28 C LIG 1 -5.799 -0.617 2.560 0.00 0.00 +0.253 A ATOM 29 O LIG 1 -6.199 -0.868 3.691 0.00 0.00 -0.268 OA ATOM 30 C LIG 1 -4.388 0.219 -1.379 0.00 0.00 +0.010 A ATOM 31 N LIG 1 -4.624 -1.125 2.064 0.00 0.00 -0.322 N ATOM 32 H LIG 1 -4.105 -1.723 2.692 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 -3.180 -0.352 -1.791 0.00 0.00 +0.005 A ENDBRANCH 18 19 ENDBRANCH 4 18 TORSDOF 4