REMARK Name = BDB030452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.196 -2.420 -0.827 0.00 0.00 +0.154 C ATOM 2 N LIG 1 2.898 -0.998 -0.998 0.00 0.00 -0.299 N ATOM 3 C LIG 1 1.599 -0.687 -1.411 0.00 0.00 +0.256 A ATOM 4 O LIG 1 0.733 -1.525 -1.655 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 1.273 0.754 -1.566 0.00 0.00 +0.022 A ATOM 6 C LIG 1 2.238 1.653 -1.337 0.00 0.00 +0.025 A ATOM 7 C LIG 1 3.577 1.286 -0.898 0.00 0.00 +0.075 A ATOM 8 C LIG 1 3.901 -0.032 -0.761 0.00 0.00 +0.118 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 4.493 2.459 -0.607 0.00 0.00 +0.245 C ATOM 10 O LIG 1 4.103 3.623 -0.709 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 5.766 2.217 -0.208 0.00 0.00 -0.325 N ATOM 12 H LIG 1 6.364 3.006 -0.001 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 6.109 1.276 -0.057 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 8 14 ATOM 14 N LIG 1 5.179 -0.444 -0.354 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.097 -1.151 0.381 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 6.146 -0.938 -1.289 0.00 0.00 +0.068 A ATOM 17 C LIG 1 7.139 -1.821 -0.833 0.00 0.00 +0.145 A ATOM 18 F LIG 1 7.096 -2.247 0.441 0.00 0.00 -0.204 F ATOM 19 C LIG 1 8.154 -2.284 -1.665 0.00 0.00 +0.054 A ATOM 20 C LIG 1 8.199 -1.839 -2.982 0.00 0.00 +0.016 A ATOM 21 I LIG 1 9.702 -2.514 -4.248 0.00 0.00 -0.044 I ATOM 22 C LIG 1 7.246 -0.936 -3.455 0.00 0.00 +0.016 A ATOM 23 C LIG 1 6.229 -0.479 -2.608 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 8 14 BRANCH 5 24 ATOM 24 C LIG 1 -0.117 1.120 -2.013 0.00 0.00 +0.078 C BRANCH 24 25 ATOM 25 C LIG 1 -1.141 1.034 -0.910 0.00 0.00 -0.003 A ATOM 26 C LIG 1 -2.179 0.105 -0.966 0.00 0.00 +0.168 A ATOM 27 F LIG 1 -2.318 -0.706 -2.026 0.00 0.00 -0.202 F ATOM 28 C LIG 1 -3.090 0.035 0.085 0.00 0.00 +0.175 A ATOM 29 N LIG 1 -3.074 0.874 1.146 0.00 0.00 -0.236 NA ATOM 30 C LIG 1 -2.062 1.770 1.184 0.00 0.00 +0.113 A ATOM 31 C LIG 1 -1.089 1.887 0.200 0.00 0.00 +0.026 A BRANCH 28 32 ATOM 32 N LIG 1 -4.213 -0.835 -0.014 0.00 0.00 -0.187 N ATOM 33 H LIG 1 -4.130 -1.466 -0.811 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 -4.549 -1.745 1.343 0.00 0.00 +0.111 S ATOM 35 O LIG 1 -3.309 -2.271 1.864 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 -5.645 -2.615 0.991 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 -5.101 -0.562 2.392 0.00 0.00 -0.171 NA ATOM 38 H LIG 1 -4.340 0.121 2.485 0.00 0.00 +0.150 HD BRANCH 37 39 ATOM 39 C LIG 1 -6.478 0.030 2.428 0.00 0.00 +0.038 C ATOM 40 C LIG 1 -7.034 0.621 1.097 0.00 0.00 +0.023 C ATOM 41 C LIG 1 -7.587 1.810 1.905 0.00 0.00 +0.004 C ATOM 42 C LIG 1 -6.540 1.487 2.987 0.00 0.00 +0.023 C ATOM 43 C LIG 1 -7.417 -0.926 3.163 0.00 0.00 +0.029 C ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 5 24 TORSDOF 9