REMARK Name = BDB030361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.043 0.368 2.062 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -1.901 1.437 1.821 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -1.909 2.482 2.662 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -2.740 1.453 0.705 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -3.498 2.546 0.516 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.755 0.401 -0.228 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.833 -0.655 -0.020 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -1.027 -0.685 1.135 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -1.698 -1.756 -1.020 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -2.601 -2.021 -1.806 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -0.509 -2.432 -1.076 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -0.401 -3.078 -1.847 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 0.363 -2.061 -0.698 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -3.611 0.404 -1.357 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -3.418 -0.380 -1.999 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.942 0.845 -1.541 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -5.446 0.929 -2.852 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -4.668 0.559 -3.882 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -6.733 1.383 -3.128 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -7.552 1.771 -2.074 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -9.476 2.453 -2.454 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -7.085 1.702 -0.762 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -5.787 1.243 -0.501 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 -0.101 0.378 3.244 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 3.354 -0.472 1.971 0.00 0.00 +0.173 A ATOM 26 C LIG 1 2.110 -0.618 2.572 0.00 0.00 +0.168 A ATOM 27 F LIG 1 1.630 -1.841 2.844 0.00 0.00 -0.202 F ATOM 28 C LIG 1 1.334 0.515 2.804 0.00 0.00 -0.003 A ATOM 29 C LIG 1 1.879 1.761 2.474 0.00 0.00 +0.026 A ATOM 30 C LIG 1 3.143 1.807 1.898 0.00 0.00 +0.113 A ATOM 31 N LIG 1 3.884 0.713 1.611 0.00 0.00 -0.236 NA BRANCH 25 32 ATOM 32 N LIG 1 4.064 -1.601 1.494 0.00 0.00 -0.202 N ATOM 33 H LIG 1 3.981 -2.422 2.095 0.00 0.00 +0.175 HD BRANCH 32 34 ATOM 34 S LIG 1 3.640 -2.046 -0.075 0.00 0.00 +0.044 S ATOM 35 O LIG 1 2.249 -1.708 -0.315 0.00 0.00 -0.155 OA ATOM 36 O LIG 1 4.077 -3.420 -0.217 0.00 0.00 -0.155 OA BRANCH 34 37 ATOM 37 C LIG 1 4.691 -1.015 -1.097 0.00 0.00 +0.188 C BRANCH 37 39 ATOM 38 C LIG 1 7.026 -0.306 -1.689 0.00 0.00 +0.005 C ATOM 39 C LIG 1 6.170 -1.156 -0.764 0.00 0.00 +0.021 C ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 9