REMARK Name = BDB030438 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.009 -0.983 -0.960 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -0.217 0.486 -1.109 0.00 0.00 +0.256 A ATOM 3 O LIG 1 0.749 1.245 -1.136 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 -1.542 0.908 -1.222 0.00 0.00 -0.299 N ATOM 5 C LIG 1 -1.764 2.324 -1.500 0.00 0.00 +0.154 C ATOM 6 C LIG 1 -2.650 0.047 -1.123 0.00 0.00 +0.118 A ATOM 7 C LIG 1 -2.409 -1.284 -0.991 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -1.057 -1.796 -0.936 0.00 0.00 +0.025 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -3.567 -2.230 -0.941 0.00 0.00 +0.245 C ATOM 10 O LIG 1 -4.583 -2.072 -1.609 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -3.450 -3.269 -0.068 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -4.263 -3.861 0.045 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -2.726 -3.321 0.633 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -3.948 0.563 -1.194 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -4.592 -0.117 -1.630 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.638 1.106 -0.068 0.00 0.00 +0.068 A ATOM 17 C LIG 1 -6.019 1.343 -0.174 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -6.664 0.992 -1.298 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -6.753 1.923 0.858 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -6.096 2.297 2.025 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -7.164 3.165 3.581 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -4.721 2.097 2.154 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -3.996 1.512 1.108 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 1.433 -1.470 -0.926 0.00 0.00 +0.078 C BRANCH 24 28 ATOM 25 C LIG 1 4.129 -0.264 1.446 0.00 0.00 +0.175 A ATOM 26 C LIG 1 3.451 -0.548 0.264 0.00 0.00 +0.168 A ATOM 27 F LIG 1 4.000 -0.266 -0.927 0.00 0.00 -0.202 F ATOM 28 C LIG 1 2.183 -1.125 0.338 0.00 0.00 -0.003 A ATOM 29 C LIG 1 1.668 -1.404 1.611 0.00 0.00 +0.026 A ATOM 30 C LIG 1 2.420 -1.067 2.732 0.00 0.00 +0.113 A ATOM 31 N LIG 1 3.641 -0.494 2.681 0.00 0.00 -0.236 NA BRANCH 25 32 ATOM 32 N LIG 1 5.431 0.292 1.482 0.00 0.00 -0.187 N ATOM 33 H LIG 1 5.605 0.590 2.442 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 6.643 -0.788 1.074 0.00 0.00 +0.110 S ATOM 35 O LIG 1 6.143 -1.889 0.290 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 7.431 -0.979 2.268 0.00 0.00 -0.138 OA BRANCH 34 38 ATOM 37 C LIG 1 6.960 0.636 -1.182 0.00 0.00 +0.129 C ATOM 38 N LIG 1 7.550 0.208 0.084 0.00 0.00 -0.180 NA ATOM 39 H LIG 1 8.042 0.923 0.614 0.00 0.00 +0.149 HD ENDBRANCH 34 38 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 8