REMARK Name = BDB030406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.451 -1.212 -0.789 0.00 0.00 +0.061 A ATOM 2 C LIG 1 -3.509 -0.565 -0.103 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -3.246 -0.122 1.203 0.00 0.00 +0.180 A ATOM 4 F LIG 1 -4.178 0.548 1.900 0.00 0.00 -0.200 F ATOM 5 C LIG 1 -2.001 -0.308 1.803 0.00 0.00 +0.164 A ATOM 6 F LIG 1 -1.799 0.146 3.050 0.00 0.00 -0.202 F ATOM 7 C LIG 1 -0.960 -0.944 1.128 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -1.192 -1.386 -0.180 0.00 0.00 +0.021 A ENDROOT BRANCH 1 12 ATOM 9 N LIG 1 -1.934 -2.776 -2.598 0.00 0.00 -0.325 N ATOM 10 H LIG 1 -2.168 -3.146 -3.511 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 -1.471 -3.401 -1.953 0.00 0.00 +0.145 HD ATOM 12 C LIG 1 -2.650 -1.685 -2.188 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -3.445 -1.136 -2.942 0.00 0.00 -0.270 OA ENDBRANCH 1 12 BRANCH 2 14 ATOM 14 N LIG 1 -4.776 -0.434 -0.717 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -4.728 -0.423 -1.745 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -6.097 -0.412 -0.233 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -7.111 0.115 -1.052 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -6.801 0.551 -2.284 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -8.437 0.200 -0.635 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -8.774 -0.246 0.637 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -10.743 -0.130 1.288 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -7.794 -0.772 1.477 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -6.464 -0.852 1.042 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 2 14 BRANCH 7 24 ATOM 24 C LIG 1 0.394 -1.101 1.774 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 1.335 0.033 1.459 0.00 0.00 -0.006 A ATOM 26 C LIG 1 2.170 -0.026 0.340 0.00 0.00 +0.149 A ATOM 27 F LIG 1 2.132 -1.103 -0.462 0.00 0.00 -0.203 F ATOM 28 C LIG 1 3.038 1.026 0.027 0.00 0.00 +0.083 A ATOM 29 C LIG 1 3.093 2.147 0.851 0.00 0.00 +0.027 A ATOM 30 C LIG 1 2.255 2.227 1.964 0.00 0.00 +0.002 A ATOM 31 C LIG 1 1.379 1.179 2.266 0.00 0.00 +0.007 A BRANCH 28 32 ATOM 32 N LIG 1 3.937 0.909 -1.083 0.00 0.00 -0.218 N ATOM 33 H LIG 1 3.550 0.351 -1.851 0.00 0.00 +0.173 HD BRANCH 32 34 ATOM 34 S LIG 1 5.465 0.237 -0.723 0.00 0.00 +0.043 S ATOM 35 O LIG 1 5.463 -0.248 0.638 0.00 0.00 -0.155 OA ATOM 36 O LIG 1 5.764 -0.612 -1.856 0.00 0.00 -0.155 OA BRANCH 34 37 ATOM 37 C LIG 1 6.477 1.706 -0.832 0.00 0.00 +0.191 C BRANCH 37 38 ATOM 38 C LIG 1 7.970 1.428 -0.963 0.00 0.00 +0.058 C BRANCH 38 39 ATOM 39 C LIG 1 8.566 0.709 0.234 0.00 0.00 +0.215 C ATOM 40 F LIG 1 8.214 -0.599 0.185 0.00 0.00 -0.249 F ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 10