REMARK Name = BDB061322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.434 0.990 -1.092 0.00 0.00 +0.187 A ATOM 2 N LIG 1 1.653 0.631 0.002 0.00 0.00 -0.275 N ATOM 3 C LIG 1 0.536 1.448 -0.084 0.00 0.00 +0.142 A ATOM 4 N LIG 1 0.609 2.190 -1.167 0.00 0.00 -0.133 NA ATOM 5 N LIG 1 1.774 1.886 -1.809 0.00 0.00 -0.127 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 1.886 -0.381 0.963 0.00 0.00 +0.085 A ATOM 7 C LIG 1 2.334 -1.641 0.558 0.00 0.00 +0.147 A ATOM 8 F LIG 1 2.494 -1.936 -0.741 0.00 0.00 -0.203 F ATOM 9 C LIG 1 2.551 -2.652 1.491 0.00 0.00 +0.040 A ATOM 10 C LIG 1 2.319 -2.409 2.844 0.00 0.00 +0.003 A ATOM 11 C LIG 1 1.867 -1.155 3.257 0.00 0.00 +0.002 A ATOM 12 C LIG 1 1.647 -0.140 2.321 0.00 0.00 +0.029 A ENDBRANCH 2 6 BRANCH 1 16 ATOM 13 C LIG 1 6.412 -0.211 -1.823 0.00 0.00 +0.139 A ATOM 14 C LIG 1 5.868 -0.074 -0.554 0.00 0.00 +0.157 A ATOM 15 N LIG 1 4.588 0.304 -0.305 0.00 0.00 -0.248 NA ATOM 16 C LIG 1 3.799 0.553 -1.378 0.00 0.00 +0.109 A ATOM 17 C LIG 1 4.261 0.466 -2.686 0.00 0.00 +0.035 A ATOM 18 C LIG 1 5.582 0.075 -2.904 0.00 0.00 +0.049 A BRANCH 13 19 ATOM 19 O LIG 1 7.683 -0.581 -2.148 0.00 0.00 -0.491 OA BRANCH 19 21 ATOM 20 C LIG 1 9.312 0.194 -0.526 0.00 0.00 +0.048 C ATOM 21 C LIG 1 8.563 -0.995 -1.103 0.00 0.00 +0.226 C ENDBRANCH 19 21 ENDBRANCH 13 19 ENDBRANCH 1 16 BRANCH 3 22 ATOM 22 C LIG 1 -0.727 1.459 0.847 0.00 0.00 +0.061 C ATOM 23 C LIG 1 -1.555 0.150 0.843 0.00 0.00 +0.033 C ATOM 24 C LIG 1 -2.442 0.772 -0.260 0.00 0.00 +0.075 C ATOM 25 C LIG 1 -1.979 2.154 0.251 0.00 0.00 +0.033 C BRANCH 24 26 ATOM 26 N LIG 1 -3.883 0.533 -0.110 0.00 0.00 -0.308 N ATOM 27 H LIG 1 -4.533 1.318 -0.043 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 -4.451 -0.720 -0.200 0.00 0.00 +0.246 C ATOM 29 O LIG 1 -3.776 -1.737 -0.342 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 -5.943 -0.818 -0.114 0.00 0.00 +0.064 A ATOM 31 C LIG 1 -6.777 0.307 0.022 0.00 0.00 +0.101 A ATOM 32 C LIG 1 -8.178 0.087 0.093 0.00 0.00 +0.090 A ATOM 33 N LIG 1 -9.057 1.100 0.222 0.00 0.00 -0.252 NA ATOM 34 C LIG 1 -8.550 2.347 0.279 0.00 0.00 +0.131 A ATOM 35 C LIG 1 -7.198 2.585 0.212 0.00 0.00 +0.131 A ATOM 36 C LIG 1 -8.688 -1.202 0.029 0.00 0.00 +0.030 A ATOM 37 C LIG 1 -7.856 -2.308 -0.106 0.00 0.00 +0.003 A ATOM 38 N LIG 1 -6.298 1.584 0.087 0.00 0.00 -0.251 NA ATOM 39 C LIG 1 -6.485 -2.115 -0.177 0.00 0.00 +0.015 A ENDBRANCH 28 30 ENDBRANCH 24 26 ENDBRANCH 3 22 TORSDOF 7