REMARK Name = BDB030442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.352 -0.129 0.689 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -0.108 -1.401 0.062 0.00 0.00 +0.256 A ATOM 3 O LIG 1 0.714 -2.277 -0.201 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 -1.475 -1.519 -0.190 0.00 0.00 -0.299 N ATOM 5 C LIG 1 -1.890 -2.717 -0.915 0.00 0.00 +0.154 C ATOM 6 C LIG 1 -2.430 -0.542 0.161 0.00 0.00 +0.118 A ATOM 7 C LIG 1 -1.963 0.648 0.628 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -0.557 0.821 0.944 0.00 0.00 +0.025 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.920 1.779 0.890 0.00 0.00 +0.248 C ATOM 10 N LIG 1 -2.420 3.030 0.584 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -1.536 3.106 0.098 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -4.069 1.585 1.275 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -3.210 4.213 0.715 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -3.120 5.053 1.958 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -2.567 5.572 0.664 0.00 0.00 +0.024 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 16 ATOM 16 N LIG 1 -3.796 -0.777 -0.041 0.00 0.00 -0.298 N ATOM 17 H LIG 1 -4.349 0.090 0.020 0.00 0.00 +0.154 HD BRANCH 16 18 ATOM 18 C LIG 1 -4.563 -1.745 0.679 0.00 0.00 +0.068 A ATOM 19 C LIG 1 -5.926 -1.887 0.365 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -6.472 -1.100 -0.576 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -6.739 -2.819 1.004 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -6.187 -3.638 1.983 0.00 0.00 +0.016 A ATOM 23 I LIG 1 -7.377 -5.038 2.952 0.00 0.00 -0.044 I ATOM 24 C LIG 1 -4.838 -3.522 2.319 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -4.031 -2.580 1.669 0.00 0.00 +0.027 A ENDBRANCH 16 18 ENDBRANCH 6 16 BRANCH 1 26 ATOM 26 C LIG 1 1.809 -0.013 1.050 0.00 0.00 +0.078 C BRANCH 26 30 ATOM 27 C LIG 1 4.620 -0.673 -1.410 0.00 0.00 +0.175 A ATOM 28 C LIG 1 3.780 -0.803 -0.307 0.00 0.00 +0.168 A ATOM 29 F LIG 1 3.979 -1.794 0.575 0.00 0.00 -0.202 F ATOM 30 C LIG 1 2.734 0.103 -0.137 0.00 0.00 -0.003 A ATOM 31 C LIG 1 2.599 1.124 -1.086 0.00 0.00 +0.026 A ATOM 32 C LIG 1 3.489 1.173 -2.153 0.00 0.00 +0.113 A ATOM 33 N LIG 1 4.498 0.296 -2.338 0.00 0.00 -0.236 NA BRANCH 27 34 ATOM 34 N LIG 1 5.733 -1.543 -1.584 0.00 0.00 -0.187 N ATOM 35 H LIG 1 5.527 -2.455 -1.178 0.00 0.00 +0.176 HD BRANCH 34 36 ATOM 36 S LIG 1 7.135 -1.002 -0.852 0.00 0.00 +0.110 S ATOM 37 O LIG 1 6.832 -0.448 0.446 0.00 0.00 -0.138 OA ATOM 38 O LIG 1 8.117 -2.050 -0.995 0.00 0.00 -0.138 OA BRANCH 36 40 ATOM 39 C LIG 1 7.934 -0.065 -3.223 0.00 0.00 +0.129 C ATOM 40 N LIG 1 7.614 0.265 -1.830 0.00 0.00 -0.180 NA ATOM 41 H LIG 1 8.355 0.785 -1.363 0.00 0.00 +0.149 HD ENDBRANCH 36 40 ENDBRANCH 34 36 ENDBRANCH 27 34 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 9