REMARK Name = BDB039379 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.119 0.634 -1.323 0.00 0.00 +0.025 A ATOM 2 C LIG 1 0.460 -0.058 -2.538 0.00 0.00 +0.145 A ATOM 3 N LIG 1 1.808 -0.155 -2.865 0.00 0.00 -0.306 N ATOM 4 C LIG 1 1.882 -0.836 -4.053 0.00 0.00 +0.112 A ATOM 5 C LIG 1 0.583 -1.130 -4.392 0.00 0.00 +0.131 A ATOM 6 C LIG 1 2.836 0.359 -2.086 0.00 0.00 +0.097 A ATOM 7 C LIG 1 2.548 0.997 -0.934 0.00 0.00 -0.016 A ATOM 8 N LIG 1 -0.290 -0.653 -3.450 0.00 0.00 -0.235 NA ATOM 9 C LIG 1 1.132 1.119 -0.563 0.00 0.00 +0.018 A ENDROOT BRANCH 1 16 ATOM 10 N LIG 1 -5.670 -0.283 0.193 0.00 0.00 -0.282 N ATOM 11 C LIG 1 -5.281 1.022 0.456 0.00 0.00 +0.248 C ATOM 12 O LIG 1 -5.932 1.922 0.950 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -3.878 1.138 0.042 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -3.444 -0.118 -0.371 0.00 0.00 -0.017 A ATOM 15 C LIG 1 -2.145 -0.298 -0.814 0.00 0.00 +0.014 A ATOM 16 C LIG 1 -1.275 0.808 -0.839 0.00 0.00 -0.014 A ATOM 17 C LIG 1 -1.750 2.078 -0.423 0.00 0.00 +0.009 A ATOM 18 C LIG 1 -3.061 2.250 0.030 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -4.549 -1.110 -0.235 0.00 0.00 +0.144 C BRANCH 10 26 ATOM 20 O LIG 1 -10.348 -1.281 2.925 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 -9.339 -1.088 2.252 0.00 0.00 +0.219 C ATOM 22 N LIG 1 -8.089 -1.212 2.804 0.00 0.00 -0.255 N ATOM 23 H LIG 1 -8.059 -1.437 3.789 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 -6.873 -1.170 2.161 0.00 0.00 +0.240 C ATOM 25 O LIG 1 -5.841 -1.459 2.767 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 -6.919 -0.879 0.653 0.00 0.00 +0.163 C ATOM 27 C LIG 1 -8.159 -0.057 0.302 0.00 0.00 +0.041 C ATOM 28 C LIG 1 -9.402 -0.795 0.772 0.00 0.00 +0.098 C ENDBRANCH 10 26 ENDBRANCH 1 16 BRANCH 7 29 ATOM 29 C LIG 1 3.556 1.597 0.019 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 N LIG 1 4.943 1.248 -0.300 0.00 0.00 -0.312 NA ATOM 31 H LIG 1 5.057 0.244 -0.149 0.00 0.00 +0.122 HD BRANCH 30 32 ATOM 32 C LIG 1 5.878 1.958 0.585 0.00 0.00 +0.086 C BRANCH 32 33 ATOM 33 C LIG 1 7.342 1.616 0.262 0.00 0.00 +0.051 C BRANCH 33 34 ATOM 34 C LIG 1 7.716 0.177 0.548 0.00 0.00 -0.028 A ATOM 35 C LIG 1 8.014 -0.292 1.840 0.00 0.00 +0.046 A ATOM 36 CL LIG 1 7.998 0.753 3.216 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 8.339 -1.635 2.055 0.00 0.00 +0.040 A ATOM 38 C LIG 1 8.368 -2.519 0.980 0.00 0.00 +0.042 A ATOM 39 CL LIG 1 8.766 -4.171 1.244 0.00 0.00 -0.083 Cl ATOM 40 C LIG 1 8.077 -2.076 -0.307 0.00 0.00 +0.020 A ATOM 41 C LIG 1 7.753 -0.736 -0.521 0.00 0.00 +0.006 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 7