REMARK Name = BDB056698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.082 0.577 -2.248 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.588 -0.691 -2.490 0.00 0.00 -0.268 N ATOM 3 C LIG 1 1.457 -1.520 -1.766 0.00 0.00 +0.058 A ATOM 4 C LIG 1 1.568 -2.763 -2.382 0.00 0.00 +0.070 A ATOM 5 N LIG 1 2.317 -3.791 -1.931 0.00 0.00 -0.257 NA ATOM 6 C LIG 1 3.001 -3.550 -0.792 0.00 0.00 +0.115 A ATOM 7 C LIG 1 2.970 -2.342 -0.089 0.00 0.00 -0.023 A ATOM 8 C LIG 1 0.697 -2.848 -3.618 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.488 -3.300 -4.844 0.00 0.00 +0.019 C ATOM 10 C LIG 1 -0.493 -3.780 -3.362 0.00 0.00 +0.019 C ATOM 11 C LIG 1 2.196 -1.295 -0.620 0.00 0.00 +0.030 A ATOM 12 C LIG 1 0.242 -1.377 -3.748 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -0.515 1.176 -3.153 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 0.273 1.188 -0.848 0.00 0.00 +0.181 C BRANCH 14 21 ATOM 15 C LIG 1 0.948 5.700 -1.018 0.00 0.00 +0.025 C ATOM 16 C LIG 1 0.758 4.308 -0.415 0.00 0.00 +0.065 C ATOM 17 N LIG 1 0.495 4.457 1.027 0.00 0.00 -0.311 NA ATOM 18 H LIG 1 1.311 4.855 1.490 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 0.154 3.164 1.633 0.00 0.00 +0.101 C ATOM 20 C LIG 1 -1.001 2.428 0.896 0.00 0.00 +0.085 C ATOM 21 N LIG 1 -0.728 2.235 -0.554 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 -0.372 3.541 -1.155 0.00 0.00 +0.103 C BRANCH 20 23 ATOM 23 C LIG 1 -1.401 1.150 1.714 0.00 0.00 +0.105 C BRANCH 23 24 ATOM 24 N LIG 1 -2.264 0.173 1.045 0.00 0.00 -0.291 NA ATOM 25 C LIG 1 -3.519 0.665 0.459 0.00 0.00 +0.080 C ATOM 26 C LIG 1 -4.418 1.466 1.412 0.00 0.00 +0.026 C ATOM 27 C LIG 1 -4.278 -0.516 -0.189 0.00 0.00 +0.178 C ATOM 28 O LIG 1 -4.605 -1.600 0.685 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 -3.818 -1.659 1.874 0.00 0.00 +0.178 C ATOM 30 C LIG 1 -2.377 -1.115 1.748 0.00 0.00 +0.080 C ATOM 31 C LIG 1 -1.490 -2.126 1.010 0.00 0.00 +0.026 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 7 32 ATOM 32 C LIG 1 3.807 -2.188 1.160 0.00 0.00 +0.071 C BRANCH 32 33 ATOM 33 C LIG 1 3.237 -1.250 2.204 0.00 0.00 -0.043 A ATOM 34 C LIG 1 3.750 0.050 2.347 0.00 0.00 +0.007 A ATOM 35 C LIG 1 3.195 0.929 3.277 0.00 0.00 +0.038 A ATOM 36 C LIG 1 2.131 0.511 4.066 0.00 0.00 +0.123 A ATOM 37 F LIG 1 1.591 1.361 4.947 0.00 0.00 -0.205 F ATOM 38 C LIG 1 1.610 -0.771 3.942 0.00 0.00 +0.038 A ATOM 39 C LIG 1 2.161 -1.653 3.011 0.00 0.00 +0.007 A ENDBRANCH 32 33 ENDBRANCH 7 32 TORSDOF 6