REMARK Name = BDB030478 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.707 -0.394 0.131 0.00 0.00 +0.103 A ATOM 2 C LIG 1 0.666 -0.273 -0.802 0.00 0.00 +0.160 A ATOM 3 C LIG 1 0.988 0.069 -2.109 0.00 0.00 +0.157 A ATOM 4 N LIG 1 2.241 0.334 -2.526 0.00 0.00 -0.258 NA ATOM 5 C LIG 1 3.222 0.244 -1.596 0.00 0.00 +0.135 A ATOM 6 C LIG 1 3.038 -0.116 -0.260 0.00 0.00 +0.066 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 0.362 -1.559 1.826 0.00 0.00 -0.325 N ATOM 8 H LIG 1 0.185 -1.794 2.794 0.00 0.00 +0.145 HD ATOM 9 H LIG 1 -0.304 -1.852 1.125 0.00 0.00 +0.145 HD ATOM 10 C LIG 1 1.442 -0.771 1.550 0.00 0.00 +0.247 C ATOM 11 O LIG 1 2.184 -0.404 2.456 0.00 0.00 -0.270 OA ENDBRANCH 1 10 BRANCH 6 12 ATOM 12 N LIG 1 4.114 -0.254 0.640 0.00 0.00 -0.310 N ATOM 13 H LIG 1 3.832 -0.157 1.626 0.00 0.00 +0.152 HD BRANCH 12 14 ATOM 14 C LIG 1 5.492 -0.484 0.478 0.00 0.00 +0.067 A ATOM 15 C LIG 1 6.376 -0.074 1.492 0.00 0.00 +0.145 A ATOM 16 F LIG 1 5.883 0.496 2.603 0.00 0.00 -0.204 F ATOM 17 C LIG 1 7.755 -0.233 1.385 0.00 0.00 +0.054 A ATOM 18 C LIG 1 8.281 -0.816 0.238 0.00 0.00 +0.016 A ATOM 19 I LIG 1 10.334 -1.067 0.052 0.00 0.00 -0.044 I ATOM 20 C LIG 1 7.433 -1.237 -0.786 0.00 0.00 +0.016 A ATOM 21 C LIG 1 6.047 -1.069 -0.665 0.00 0.00 +0.027 A ENDBRANCH 12 14 ENDBRANCH 6 12 BRANCH 2 22 ATOM 22 O LIG 1 -0.638 -0.538 -0.459 0.00 0.00 -0.454 OA BRANCH 22 23 ATOM 23 C LIG 1 -1.551 0.479 -0.646 0.00 0.00 +0.130 A ATOM 24 C LIG 1 -2.801 0.111 -1.149 0.00 0.00 +0.070 A ATOM 25 C LIG 1 -3.786 1.082 -1.336 0.00 0.00 +0.051 A ATOM 26 C LIG 1 -3.521 2.413 -1.018 0.00 0.00 +0.025 A ATOM 27 C LIG 1 -2.280 2.775 -0.493 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -1.294 1.807 -0.296 0.00 0.00 +0.046 A BRANCH 25 29 ATOM 29 N LIG 1 -5.057 0.686 -1.843 0.00 0.00 -0.220 N ATOM 30 H LIG 1 -5.105 -0.209 -2.327 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -6.412 0.889 -0.848 0.00 0.00 +0.046 S ATOM 32 O LIG 1 -6.602 2.297 -0.581 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -7.455 0.091 -1.458 0.00 0.00 -0.155 OA BRANCH 31 34 ATOM 34 C LIG 1 -5.995 0.131 0.754 0.00 0.00 +0.151 C ATOM 35 C LIG 1 -5.990 -1.375 0.754 0.00 0.00 +0.030 C ATOM 36 C LIG 1 -7.117 -0.624 1.414 0.00 0.00 +0.030 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 25 29 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 8