REMARK Name = BDB010611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.308 0.908 0.655 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.874 -0.186 -0.083 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.277 -1.326 0.583 0.00 0.00 +0.115 A ATOM 4 C LIG 1 -1.796 -0.845 1.773 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -2.252 -1.618 2.772 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -2.146 -2.926 2.497 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -1.668 -3.498 1.376 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.232 -2.700 0.376 0.00 0.00 +0.101 A ATOM 9 N LIG 1 -1.786 0.512 1.811 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 -0.154 5.741 1.320 0.00 0.00 +0.040 C ATOM 11 C LIG 1 -0.600 4.579 0.440 0.00 0.00 +0.135 C ATOM 12 C LIG 1 -0.911 3.273 1.233 0.00 0.00 +0.102 C ATOM 13 C LIG 1 -2.053 3.447 2.243 0.00 0.00 +0.030 C ATOM 14 N LIG 1 -1.163 2.194 0.237 0.00 0.00 -0.293 N ATOM 15 C LIG 1 -1.759 2.632 -1.041 0.00 0.00 +0.136 C ATOM 16 C LIG 1 -2.494 3.974 -0.916 0.00 0.00 +0.179 C ATOM 17 O LIG 1 -1.709 5.035 -0.356 0.00 0.00 -0.373 OA ENDBRANCH 1 14 BRANCH 6 18 ATOM 18 C LIG 1 -2.615 -3.832 3.570 0.00 0.00 +0.220 A ATOM 19 N LIG 1 -3.114 -3.306 4.701 0.00 0.00 -0.269 N ATOM 20 H LIG 1 -3.216 -2.330 4.926 0.00 0.00 +0.174 HD ATOM 21 C LIG 1 -3.457 -4.332 5.489 0.00 0.00 +0.440 A ATOM 22 O LIG 1 -3.946 -4.249 6.604 0.00 0.00 -0.221 OA ATOM 23 O LIG 1 -3.164 -5.502 4.832 0.00 0.00 -0.295 OA ATOM 24 N LIG 1 -2.609 -5.126 3.565 0.00 0.00 -0.051 NA ENDBRANCH 6 18 BRANCH 8 25 ATOM 25 C LIG 1 -0.768 -3.366 -0.833 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -1.488 -3.272 -2.034 0.00 0.00 +0.030 A ATOM 27 C LIG 1 -1.029 -3.911 -3.187 0.00 0.00 +0.042 A ATOM 28 CL LIG 1 -1.912 -3.753 -4.655 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 0.140 -4.667 -3.160 0.00 0.00 +0.020 A ATOM 30 C LIG 1 0.852 -4.793 -1.969 0.00 0.00 +0.002 A ATOM 31 C LIG 1 0.397 -4.152 -0.814 0.00 0.00 +0.010 A ENDBRANCH 8 25 BRANCH 2 32 ATOM 32 C LIG 1 0.015 -0.149 -1.233 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 1.486 -0.467 -0.892 0.00 0.00 +0.009 C ATOM 34 C LIG 1 2.111 0.647 -0.027 0.00 0.00 +0.005 C ATOM 35 C LIG 1 3.627 0.680 -0.171 0.00 0.00 +0.003 C ATOM 36 C LIG 1 4.043 1.031 -1.610 0.00 0.00 -0.014 C ATOM 37 C LIG 1 5.458 0.521 -1.888 0.00 0.00 +0.007 C ATOM 38 C LIG 1 3.042 0.510 -2.657 0.00 0.00 +0.003 C ATOM 39 C LIG 1 2.301 -0.733 -2.175 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 5